CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12865_s0_p0 (10627)

Formula C₃₈H₇₃N₂₁O₁₀S₂

MW 1048.25

InChIKey ANIAZGVDEUQPRI-DQGDKMGFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 144

Number_Heavy_Atoms 71

Number_Rings 0

Number_Bonds 143

Rotat_Bonds 48

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 31

HB_Donor 18

HB_Acceptor 10

OpenEye_HB_Donors 28

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 22

Lipinski_HB_Acceptors 31

Lipinski_Violations 3

XLogP3 0

XLogP -12.39

logP 1.672

PSA 608.31

MR 264.76

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.99689

PM7_Total_Energy_ev -12872.25066

PM7_Electronic_Energy_ev -192372.03758

PM7_Dipole_Debye 11.80175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.166

PM7_LUMO_Energy_ev -1.483

PM7_COSMO_Area_square_ang 803.65

PM7_COSMO_Volue_cubic_ang 1265.18

PM7_Electron_Affinity_ev 1.483

PM7_Ionization_Energy_ev 8.166

PM7_Energy_Gap_ev 6.683

PM7_Global_Hardness_ev 3.3415

PM7_Global_Softness_ev 0.2992667963489451

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -0.835375

PM7_Electrophilicity_ev 3.4828370866377374

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

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(=N)N)C)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)C)CSSCC(C(=O)O)N

Canonical_SMILES NC(=N)NCCC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CCCNC(=N)N)C)CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C)CSSC[C@@H](C(=O)O)N)C)CCCNC(=N)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)/f/h41,43,45,47,49-59,68H,40,42,44,46,48H2

InChI_3D 1S/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)/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:15,16,14,17,18,20,19,21,22,24,23,25,26,28,27,30,29,32,33,1,38,31,34,36,35,37,2,3,4,5,7,6,8,9,10,11,13,12,48,43,39,44,40,45,42,47,41,46,56,57,59,58,51,52,49,50,53,54,55,60,61,62,63,64,66,65,67,69,68,71,70/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;;;;;;;s17;s18;s19;s20;s17;s18;s19;s20;;;s2s21;s3s15;s4s16;s5s22;s6s23;s7s24;s8s29;s9s30;w10;w11;w12;w13;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;s69;/rC:;-10.2321,-6.5981,0;-7.7321,-5.7321,0;-4,-1,0;-6.5,-4.866,0;-5,-5,0;-3.134,-3.5,0;-2.5,.866,0;.366,5.366,0;-10.0981,-11.0981,0;-5.634,-10.366,0;-2.134,-8.5,0;-7.634,-1.634,0;-.5,-.866,0;-8.7321,-4,0;-4,1,0;-9.2321,-8.5981,0;-6.5,-7.866,0;-3,-6,0;-5.134,-2.5,0;-9.2321,-7.5981,0;-6.5,-6.866,0;-3,-5,0;-4.134,-2.5,0;-9.2321,-9.5981,0;-6.5,-8.866,0;-3,-7,0;-6.134,-2.5,0;-1.5,1.866,0;-.634,4.366,0;-9.2321,-6.5981,0;-8.2321,-4.866,0;-4,0,0;-6.5,-5.866,0;-4,-5,0;-3.134,-2.5,0;-1.5,.866,0;-.634,5.366,0;-10.0981,-12.0981,0;-4.768,-9.866,0;-2.134,-9.5,0;-8.634,-1.634,0;-10.7321,-5.7321,0;-10.9641,-10.5981,0;-5.634,-11.366,0;-1.2679,-8,0;-7.134,-.7679,0;-.634,6.366,0;-.5,.866,0;-8.2321,-6.5981,0;-7.366,-4.366,0;-3,0,0;-3.134,-1.5,0;-5.5,-5.866,0;-4,-4,0;-9.2321,-10.5981,0;-6.5,-9.866,0;-3,-8,0;-7.134,-2.5,0;1,0,0;-10.7321,-7.4641,0;-6.7321,-5.7321,0;-4.866,-1.5,0;-5.634,-4.366,0;-5.5,-4.134,0;-2.2679,-4,0;-3,1.7321,0;.866,6.2321,0;.866,4.5,0;-1.5,2.866,0;-.634,3.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-8.299,-3.75,0;-9.1651,-4.25,0;-8.9821,-3.567,0;-3.5,1,0;-4.5,1,0;-4,1.5,0;-9.7321,-8.5981,0;-8.7321,-8.5981,0;-6,-7.866,0;-7,-7.866,0;-2.5,-6,0;-3.5,-6,0;-5.134,-2,0;-5.134,-3,0;-9.7321,-7.5981,0;-8.7321,-7.5981,0;-7,-6.866,0;-6,-6.866,0;-3,-4.5,0;-2.5,-5,0;-4.134,-2,0;-4.134,-3,0;-9.7321,-9.5981,0;-8.7321,-9.5981,0;-6,-8.866,0;-7,-8.866,0;-3.5,-7,0;-2.5,-7,0;-6.134,-2,0;-6.134,-3,0;-2,1.866,0;-1,1.866,0;-1.134,4.366,0;-.134,4.366,0;-9.2321,-6.0981,0;-8.6651,-5.116,0;-4.5,0,0;-7,-5.866,0;-4,-5.5,0;-2.634,-2.5,0;-1.5,.366,0;-1.134,5.366,0;-9.6651,-12.3481,0;-4.768,-9.366,0;-2.567,-9.75,0;-8.884,-2.067,0;-11.2321,-5.7321,0;-10.4821,-5.299,0;-10.9641,-10.0981,0;-11.3971,-10.8481,0;-5.201,-11.616,0;-6.067,-11.616,0;-.8349,-8.25,0;-1.2679,-7.5,0;-7.384,-.3349,0;-6.634,-.7679,0;-1.067,6.616,0;-.201,6.616,0;-.25,1.299,0;-7.9821,-7.0311,0;-7.366,-3.866,0;-2.75,-.433,0;-2.701,-1.25,0;-5.25,-6.299,0;-4.433,-3.75,0;-8.799,-10.8481,0;-6.933,-10.116,0;-3.433,-8.25,0;-7.384,-2.933,0;1.366,4.5,0;

Duplicates DB12865_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12865_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12865_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12865_s0_p0.sdf

Formula	C₃₈H₇₃N₂₁O₁₀S₂
MW	1048.25
InChIKey	ANIAZGVDEUQPRI-DQGDKMGFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	144
Number_Heavy_Atoms	71
Number_Rings	0
Number_Bonds	143
Rotat_Bonds	48
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	31
HB_Donor	18
HB_Acceptor	10
OpenEye_HB_Donors	28
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	22
Lipinski_HB_Acceptors	31
Lipinski_Violations	3
XLogP3	0
XLogP	-12.39
logP	1.672
PSA	608.31
MR	264.76
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.99689
PM7_Total_Energy_ev	-12872.25066
PM7_Electronic_Energy_ev	-192372.03758
PM7_Dipole_Debye	11.80175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.166
PM7_LUMO_Energy_ev	-1.483
PM7_COSMO_Area_square_ang	803.65
PM7_COSMO_Volue_cubic_ang	1265.18
PM7_Electron_Affinity_ev	1.483
PM7_Ionization_Energy_ev	8.166
PM7_Energy_Gap_ev	6.683
PM7_Global_Hardness_ev	3.3415
PM7_Global_Softness_ev	0.2992667963489451
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-0.835375
PM7_Electrophilicity_ev	3.4828370866377374
OPENEYE_Name	(2~{R})-3-[[(2~{S})-2-acetamido-3-[[(1~{R})-2-[[(1~{R})-1-[[(1~{R})-1-[[(1~{R})-1-[[(1~{R})-2-[[(1~{R})-1-carbamoyl-4-guanidino-butyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-3-oxo-propyl]disulfanyl]-2-amino-propanoic acid
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(=N)N)C)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)C)CSSCC(C(=O)O)N
Canonical_SMILES	NC(=N)NCCC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CCCNC(=N)N)C)CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C)CSSC[C@@H](C(=O)O)N)C)CCCNC(=N)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)/f/h41,43,45,47,49-59,68H,40,42,44,46,48H2
InChI_3D	1S/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)/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:15,16,14,17,18,20,19,21,22,24,23,25,26,28,27,30,29,32,33,1,38,31,34,36,35,37,2,3,4,5,7,6,8,9,10,11,13,12,48,43,39,44,40,45,42,47,41,46,56,57,59,58,51,52,49,50,53,54,55,60,61,62,63,64,66,65,67,69,68,71,70/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;;;;;;;s17;s18;s19;s20;s17;s18;s19;s20;;;s2s21;s3s15;s4s16;s5s22;s6s23;s7s24;s8s29;s9s30;w10;w11;w12;w13;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;s69;/rC:;-10.2321,-6.5981,0;-7.7321,-5.7321,0;-4,-1,0;-6.5,-4.866,0;-5,-5,0;-3.134,-3.5,0;-2.5,.866,0;.366,5.366,0;-10.0981,-11.0981,0;-5.634,-10.366,0;-2.134,-8.5,0;-7.634,-1.634,0;-.5,-.866,0;-8.7321,-4,0;-4,1,0;-9.2321,-8.5981,0;-6.5,-7.866,0;-3,-6,0;-5.134,-2.5,0;-9.2321,-7.5981,0;-6.5,-6.866,0;-3,-5,0;-4.134,-2.5,0;-9.2321,-9.5981,0;-6.5,-8.866,0;-3,-7,0;-6.134,-2.5,0;-1.5,1.866,0;-.634,4.366,0;-9.2321,-6.5981,0;-8.2321,-4.866,0;-4,0,0;-6.5,-5.866,0;-4,-5,0;-3.134,-2.5,0;-1.5,.866,0;-.634,5.366,0;-10.0981,-12.0981,0;-4.768,-9.866,0;-2.134,-9.5,0;-8.634,-1.634,0;-10.7321,-5.7321,0;-10.9641,-10.5981,0;-5.634,-11.366,0;-1.2679,-8,0;-7.134,-.7679,0;-.634,6.366,0;-.5,.866,0;-8.2321,-6.5981,0;-7.366,-4.366,0;-3,0,0;-3.134,-1.5,0;-5.5,-5.866,0;-4,-4,0;-9.2321,-10.5981,0;-6.5,-9.866,0;-3,-8,0;-7.134,-2.5,0;1,0,0;-10.7321,-7.4641,0;-6.7321,-5.7321,0;-4.866,-1.5,0;-5.634,-4.366,0;-5.5,-4.134,0;-2.2679,-4,0;-3,1.7321,0;.866,6.2321,0;.866,4.5,0;-1.5,2.866,0;-.634,3.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-8.299,-3.75,0;-9.1651,-4.25,0;-8.9821,-3.567,0;-3.5,1,0;-4.5,1,0;-4,1.5,0;-9.7321,-8.5981,0;-8.7321,-8.5981,0;-6,-7.866,0;-7,-7.866,0;-2.5,-6,0;-3.5,-6,0;-5.134,-2,0;-5.134,-3,0;-9.7321,-7.5981,0;-8.7321,-7.5981,0;-7,-6.866,0;-6,-6.866,0;-3,-4.5,0;-2.5,-5,0;-4.134,-2,0;-4.134,-3,0;-9.7321,-9.5981,0;-8.7321,-9.5981,0;-6,-8.866,0;-7,-8.866,0;-3.5,-7,0;-2.5,-7,0;-6.134,-2,0;-6.134,-3,0;-2,1.866,0;-1,1.866,0;-1.134,4.366,0;-.134,4.366,0;-9.2321,-6.0981,0;-8.6651,-5.116,0;-4.5,0,0;-7,-5.866,0;-4,-5.5,0;-2.634,-2.5,0;-1.5,.366,0;-1.134,5.366,0;-9.6651,-12.3481,0;-4.768,-9.366,0;-2.567,-9.75,0;-8.884,-2.067,0;-11.2321,-5.7321,0;-10.4821,-5.299,0;-10.9641,-10.0981,0;-11.3971,-10.8481,0;-5.201,-11.616,0;-6.067,-11.616,0;-.8349,-8.25,0;-1.2679,-7.5,0;-7.384,-.3349,0;-6.634,-.7679,0;-1.067,6.616,0;-.201,6.616,0;-.25,1.299,0;-7.9821,-7.0311,0;-7.366,-3.866,0;-2.75,-.433,0;-2.701,-1.25,0;-5.25,-6.299,0;-4.433,-3.75,0;-8.799,-10.8481,0;-6.933,-10.116,0;-3.433,-8.25,0;-7.384,-2.933,0;1.366,4.5,0;
Duplicates	DB12865_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12865_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12865_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12865_s0_p0.sdf