CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12865_s0_p7 (10628)

Formula C₃₈H₇₇N₂₁O₁₀S₂

MW 1052.28

InChIKey ANIAZGVDEUQPRI-VVZRKOFKNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 149

Number_Heavy_Atoms 71

Number_Rings 0

Number_Bonds 148

Rotat_Bonds 48

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 31

HB_Donor 18

HB_Acceptor 10

OpenEye_HB_Donors 32

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 21

Lipinski_HB_Acceptors 31

Lipinski_Violations 3

XLogP3 0

XLogP -11.68

logP 1.1117

PSA 618.61

MR 269.868

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 240.09738

PM7_Total_Energy_ev -12897.66349

PM7_Electronic_Energy_ev -187703.28131

PM7_Dipole_Debye 23.6684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.617

PM7_LUMO_Energy_ev -8

PM7_COSMO_Area_square_ang 874.71

PM7_COSMO_Volue_cubic_ang 1268

PM7_Electron_Affinity_ev 8

PM7_Ionization_Energy_ev 15.617

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -11.8085

PM7_Electronigativity_ev 11.8085

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 18.30650810686622

OPENEYE_Name (2~{R})-3-[[(2~{S})-2-acetamido-3-[[(1~{R})-2-[[(1~{R})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{R})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{R})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{R})-2-[[(1~{R})-4-[[amino(azaniumylidene)methyl]amino]-1-carbamoyl-butyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]butyl]carbamoyl]butyl]carbamoyl]butyl]amino]-1-methyl-2-oxo-ethyl]amino]-3-oxo-propyl]disulfanyl]-2-azaniumyl-propanoate

SMILES C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C)CSSCC(C(=O)[O-])[NH3+]

Canonical_SMILES NC(=[NH2])NCCC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CCCNC(=[NH2])N)C)CCCNC(=[NH2])N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C)CSSC[C@@H](C(=O)O)[NH3+])C)CCCNC(=[NH2])N

InChI 1/C38H73N21O10S2/c1-18(28(62)56-22(27(40)61)8-4-12-49-35(41)42)53-30(64)23(9-5-13-50-36(43)44)58-32(66)25(11-7-15-52-38(47)48)59-31(65)24(10-6-14-51-37(45)46)57-29(63)19(2)54-33(67)26(55-20(3)60)17-71-70-16-21(39)34(68)69/h18-19,21-26H,4-17,39H2,1-3H3,(H2,40,61)(H,53,64)(H,54,67)(H,55,60)(H,56,62)(H,57,63)(H,58,66)(H,59,65)(H,68,69)(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)(H4,47,48,52)/p+4/fC38H77N21O10S2/h39,49-59H,40-48H2/q+4

InChI_3D 1S/C38H77N21O10S2/c1-18(28(62)56-22(27(40)61)8-4-12-49-35(41)42)53-30(64)23(9-5-13-50-36(43)44)58-32(66)25(11-7-15-52-38(47)48)59-31(65)24(10-6-14-51-37(45)46)57-29(63)19(2)54-33(67)26(55-20(3)60)17-71-70-16-21(39)34(68)69/h18-19,21-26,49-52H,4-17,39,41-48H2,1-3H3,(H2,40,61)(H,53,64)(H,54,67)(H,55,60)(H,56,62)(H,57,63)(H,58,66)(H,59,65)(H,68,69)/p+1/t18-,19-,21+,22-,23-,24-,25-,26-/m1/s1

AuxInfo 1/1/N:15,16,14,17,18,20,19,21,22,24,23,25,26,28,27,30,29,32,33,1,38,31,34,36,35,37,2,3,4,5,7,6,8,9,10,11,13,12,48,43,39,44,40,45,42,47,41,46,56,57,59,58,51,52,49,50,53,54,55,60,61,62,63,64,66,65,67,68,69,71,70/E:(41,42)(43,44)(45,46)(47,48)(68,69)/F:m/E:m/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNN+NNNNNNNNNNNOOOOOOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;;;;;;;s17;s18;s19;s20;s17;s18;s19;s20;;;s2s21;s3s15;s4s16;s5s22;s6s23;s7s24;s8s29;s9s30;d10;d11;d12;d13;s2;s10;s11;s12;s13;s38;s1s37;s3s31;s5s32;s8s33;s4s36;s6s34;s7s35;s10s25;s11s26;s12s27;s13s28;d1;d2;d3;d4;d5;d6;d7;d8;d9;s9;s29;s30s70;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s39;s40;s41;s42;s48;/rC:;-5.7321,9.9282,0;-3.5,9.0622,0;-1.634,2.0981,0;-1.134,8.6962,0;-.634,6.0981,0;-.7679,4.5981,0;-2.5,.866,0;-1.366,-3.634,0;-9.5622,7.5622,0;2.8301,10.8301,0;-5.134,5.9641,0;3.7321,2.7321,0;-.5,-.866,0;-3.134,10.4282,0;-3.366,3.0981,0;-6.9641,8.0622,0;1.0981,8.8301,0;-3.634,6.0981,0;1.2321,3.5981,0;-6.0981,8.5622,0;.2321,8.3301,0;-2.634,6.0981,0;.2321,3.5981,0;-7.8301,7.5622,0;1.9641,9.3301,0;-3.634,5.0981,0;2.2321,3.5981,0;-1.5,-.134,0;-2.366,-2.634,0;-5.2321,9.0622,0;-2.634,9.5622,0;-2.5,2.5981,0;-.634,7.8301,0;-1.634,6.0981,0;-.7679,3.5981,0;-1.5,.866,0;-2.366,-3.634,0;-9.5622,8.5622,0;1.9641,11.3301,0;-6.134,5.9641,0;3.2321,1.866,0;-6.7321,9.9282,0;-10.4282,7.0622,0;3.6962,11.3301,0;-4.634,6.8301,0;4.7321,2.7321,0;-2.366,-4.634,0;-.5,.866,0;-4.366,9.5622,0;-2.134,8.6962,0;-3,1.7321,0;-.7679,2.5981,0;-.134,6.9641,0;-1.634,5.0981,0;-8.6962,7.0622,0;2.8301,9.8301,0;-4.634,5.0981,0;3.2321,3.5981,0;1,0,0;-5.2321,10.7942,0;-3.5,8.0622,0;-1.634,1.0981,0;-.634,9.5622,0;-.134,5.2321,0;.0981,5.0981,0;-3,0,0;-.866,-2.7679,0;-.866,-4.5,0;-1.5,-1.134,0;-2.366,-1.634,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.701,10.6782,0;-3.567,10.1782,0;-3.384,10.8612,0;-3.616,2.6651,0;-3.116,3.5311,0;-3.799,3.3481,0;-7.2141,8.4952,0;-6.7141,7.6292,0;1.3481,8.3971,0;.8481,9.2631,0;-4.134,6.0981,0;-3.634,6.5981,0;1.2321,3.0981,0;1.2321,4.0981,0;-5.8481,8.1292,0;-6.3481,8.9952,0;.4821,7.8971,0;-.0179,8.7631,0;-2.634,5.5981,0;-2.634,6.5981,0;.2321,3.0981,0;.2321,4.0981,0;-8.0801,7.9952,0;-7.5801,7.1292,0;2.2141,8.8971,0;1.7141,9.7631,0;-3.634,4.5981,0;-3.134,5.0981,0;2.2321,3.0981,0;2.2321,4.0981,0;-2,-.134,0;-1,-.134,0;-1.866,-2.634,0;-2.866,-2.634,0;-4.9821,8.6292,0;-2.201,9.8122,0;-2.25,3.0311,0;-1.067,7.5801,0;-1.634,6.5981,0;-1.2679,3.5981,0;-1.5,1.366,0;-2.866,-3.634,0;-9.9952,8.8122,0;1.5311,11.0801,0;-6.384,5.5311,0;3.4821,1.433,0;-6.9821,9.4952,0;-6.9821,10.3612,0;-10.8612,7.3122,0;-10.4282,6.5622,0;4.1292,11.0801,0;3.6962,11.8301,0;-4.884,7.2631,0;-4.134,6.8301,0;4.9821,3.1651,0;4.9821,2.299,0;-2.866,-4.634,0;-1.866,-4.634,0;-.25,1.299,0;-4.366,10.0622,0;-2.384,8.2631,0;-3.5,1.7321,0;-.3349,2.3481,0;.366,6.9641,0;-2.067,4.8481,0;-8.6962,6.5622,0;3.2631,9.5801,0;-4.884,4.6651,0;3.4821,4.0311,0;-9.1292,8.8122,0;1.9641,11.8301,0;-6.384,6.3971,0;2.7321,1.866,0;-2.366,-5.134,0;

Duplicates DB12865_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12865_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12865_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12865_s0_p7.sdf

Formula	C₃₈H₇₇N₂₁O₁₀S₂
MW	1052.28
InChIKey	ANIAZGVDEUQPRI-VVZRKOFKNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	149
Number_Heavy_Atoms	71
Number_Rings	0
Number_Bonds	148
Rotat_Bonds	48
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	31
HB_Donor	18
HB_Acceptor	10
OpenEye_HB_Donors	32
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	21
Lipinski_HB_Acceptors	31
Lipinski_Violations	3
XLogP3	0
XLogP	-11.68
logP	1.1117
PSA	618.61
MR	269.868
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	240.09738
PM7_Total_Energy_ev	-12897.66349
PM7_Electronic_Energy_ev	-187703.28131
PM7_Dipole_Debye	23.6684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.617
PM7_LUMO_Energy_ev	-8
PM7_COSMO_Area_square_ang	874.71
PM7_COSMO_Volue_cubic_ang	1268
PM7_Electron_Affinity_ev	8
PM7_Ionization_Energy_ev	15.617
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-11.8085
PM7_Electronigativity_ev	11.8085
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	18.30650810686622
OPENEYE_Name	(2~{R})-3-[[(2~{S})-2-acetamido-3-[[(1~{R})-2-[[(1~{R})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{R})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{R})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{R})-2-[[(1~{R})-4-[[amino(azaniumylidene)methyl]amino]-1-carbamoyl-butyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]butyl]carbamoyl]butyl]carbamoyl]butyl]amino]-1-methyl-2-oxo-ethyl]amino]-3-oxo-propyl]disulfanyl]-2-azaniumyl-propanoate
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C)CSSCC(C(=O)[O-])[NH3+]
Canonical_SMILES	NC(=[NH2])NCCC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CCCNC(=[NH2])N)C)CCCNC(=[NH2])N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C)CSSC[C@@H](C(=O)O)[NH3+])C)CCCNC(=[NH2])N
InChI	1/C38H73N21O10S2/c1-18(28(62)56-22(27(40)61)8-4-12-49-35(41)42)53-30(64)23(9-5-13-50-36(43)44)58-32(66)25(11-7-15-52-38(47)48)59-31(65)24(10-6-14-51-37(45)46)57-29(63)19(2)54-33(67)26(55-20(3)60)17-71-70-16-21(39)34(68)69/h18-19,21-26H,4-17,39H2,1-3H3,(H2,40,61)(H,53,64)(H,54,67)(H,55,60)(H,56,62)(H,57,63)(H,58,66)(H,59,65)(H,68,69)(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)(H4,47,48,52)/p+4/fC38H77N21O10S2/h39,49-59H,40-48H2/q+4
InChI_3D	1S/C38H77N21O10S2/c1-18(28(62)56-22(27(40)61)8-4-12-49-35(41)42)53-30(64)23(9-5-13-50-36(43)44)58-32(66)25(11-7-15-52-38(47)48)59-31(65)24(10-6-14-51-37(45)46)57-29(63)19(2)54-33(67)26(55-20(3)60)17-71-70-16-21(39)34(68)69/h18-19,21-26,49-52H,4-17,39,41-48H2,1-3H3,(H2,40,61)(H,53,64)(H,54,67)(H,55,60)(H,56,62)(H,57,63)(H,58,66)(H,59,65)(H,68,69)/p+1/t18-,19-,21+,22-,23-,24-,25-,26-/m1/s1
AuxInfo	1/1/N:15,16,14,17,18,20,19,21,22,24,23,25,26,28,27,30,29,32,33,1,38,31,34,36,35,37,2,3,4,5,7,6,8,9,10,11,13,12,48,43,39,44,40,45,42,47,41,46,56,57,59,58,51,52,49,50,53,54,55,60,61,62,63,64,66,65,67,68,69,71,70/E:(41,42)(43,44)(45,46)(47,48)(68,69)/F:m/E:m/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNN+NNNNNNNNNNNOOOOOOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;;;;;;;s17;s18;s19;s20;s17;s18;s19;s20;;;s2s21;s3s15;s4s16;s5s22;s6s23;s7s24;s8s29;s9s30;d10;d11;d12;d13;s2;s10;s11;s12;s13;s38;s1s37;s3s31;s5s32;s8s33;s4s36;s6s34;s7s35;s10s25;s11s26;s12s27;s13s28;d1;d2;d3;d4;d5;d6;d7;d8;d9;s9;s29;s30s70;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s39;s40;s41;s42;s48;/rC:;-5.7321,9.9282,0;-3.5,9.0622,0;-1.634,2.0981,0;-1.134,8.6962,0;-.634,6.0981,0;-.7679,4.5981,0;-2.5,.866,0;-1.366,-3.634,0;-9.5622,7.5622,0;2.8301,10.8301,0;-5.134,5.9641,0;3.7321,2.7321,0;-.5,-.866,0;-3.134,10.4282,0;-3.366,3.0981,0;-6.9641,8.0622,0;1.0981,8.8301,0;-3.634,6.0981,0;1.2321,3.5981,0;-6.0981,8.5622,0;.2321,8.3301,0;-2.634,6.0981,0;.2321,3.5981,0;-7.8301,7.5622,0;1.9641,9.3301,0;-3.634,5.0981,0;2.2321,3.5981,0;-1.5,-.134,0;-2.366,-2.634,0;-5.2321,9.0622,0;-2.634,9.5622,0;-2.5,2.5981,0;-.634,7.8301,0;-1.634,6.0981,0;-.7679,3.5981,0;-1.5,.866,0;-2.366,-3.634,0;-9.5622,8.5622,0;1.9641,11.3301,0;-6.134,5.9641,0;3.2321,1.866,0;-6.7321,9.9282,0;-10.4282,7.0622,0;3.6962,11.3301,0;-4.634,6.8301,0;4.7321,2.7321,0;-2.366,-4.634,0;-.5,.866,0;-4.366,9.5622,0;-2.134,8.6962,0;-3,1.7321,0;-.7679,2.5981,0;-.134,6.9641,0;-1.634,5.0981,0;-8.6962,7.0622,0;2.8301,9.8301,0;-4.634,5.0981,0;3.2321,3.5981,0;1,0,0;-5.2321,10.7942,0;-3.5,8.0622,0;-1.634,1.0981,0;-.634,9.5622,0;-.134,5.2321,0;.0981,5.0981,0;-3,0,0;-.866,-2.7679,0;-.866,-4.5,0;-1.5,-1.134,0;-2.366,-1.634,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.701,10.6782,0;-3.567,10.1782,0;-3.384,10.8612,0;-3.616,2.6651,0;-3.116,3.5311,0;-3.799,3.3481,0;-7.2141,8.4952,0;-6.7141,7.6292,0;1.3481,8.3971,0;.8481,9.2631,0;-4.134,6.0981,0;-3.634,6.5981,0;1.2321,3.0981,0;1.2321,4.0981,0;-5.8481,8.1292,0;-6.3481,8.9952,0;.4821,7.8971,0;-.0179,8.7631,0;-2.634,5.5981,0;-2.634,6.5981,0;.2321,3.0981,0;.2321,4.0981,0;-8.0801,7.9952,0;-7.5801,7.1292,0;2.2141,8.8971,0;1.7141,9.7631,0;-3.634,4.5981,0;-3.134,5.0981,0;2.2321,3.0981,0;2.2321,4.0981,0;-2,-.134,0;-1,-.134,0;-1.866,-2.634,0;-2.866,-2.634,0;-4.9821,8.6292,0;-2.201,9.8122,0;-2.25,3.0311,0;-1.067,7.5801,0;-1.634,6.5981,0;-1.2679,3.5981,0;-1.5,1.366,0;-2.866,-3.634,0;-9.9952,8.8122,0;1.5311,11.0801,0;-6.384,5.5311,0;3.4821,1.433,0;-6.9821,9.4952,0;-6.9821,10.3612,0;-10.8612,7.3122,0;-10.4282,6.5622,0;4.1292,11.0801,0;3.6962,11.8301,0;-4.884,7.2631,0;-4.134,6.8301,0;4.9821,3.1651,0;4.9821,2.299,0;-2.866,-4.634,0;-1.866,-4.634,0;-.25,1.299,0;-4.366,10.0622,0;-2.384,8.2631,0;-3.5,1.7321,0;-.3349,2.3481,0;.366,6.9641,0;-2.067,4.8481,0;-8.6962,6.5622,0;3.2631,9.5801,0;-4.884,4.6651,0;3.4821,4.0311,0;-9.1292,8.8122,0;1.9641,11.8301,0;-6.384,6.3971,0;2.7321,1.866,0;-2.366,-5.134,0;
Duplicates	DB12865_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12865_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12865_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12865_s0_p7.sdf