CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11709_s0_p7_t0 (9413)

Formula C₃₅H₆₃N₁₄O₁₁S

MW 888.03

InChIKey AJLNZWYOJAWBCR-DKUOBPJNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 126

Number_Heavy_Atoms 61

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 42

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 25

HB_Donor 14

HB_Acceptor 11

OpenEye_HB_Donors 21

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -5.56

logP 0.8014

PSA 476.33

MR 226.027

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -382.62972

PM7_Total_Energy_ev -11179.47428

PM7_Electronic_Energy_ev -158785.77849

PM7_Dipole_Debye 2.33013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.836

PM7_LUMO_Energy_ev -2.391

PM7_COSMO_Area_square_ang 711.22

PM7_COSMO_Volue_cubic_ang 1060.96

PM7_Electron_Affinity_ev 2.391

PM7_Ionization_Energy_ev 10.836

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -6.6135

PM7_Electronigativity_ev 6.6135

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 5.179204529307283

OPENEYE_Name (4~{S})-4-acetamido-5-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-4-amino-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-carbamoyl-butyl]carbamoyl]butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-3-carboxylato-propyl]ammonio]hex-5-enoate

SMILES C=C(C(CCC(=O)[O-])NC(=O)C)[NH2+]C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)N)CCSC)CCC(=O)[O-]

Canonical_SMILES CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)CCCNC(=[NH2])N)CCC(=O)N)NC(=O)[C@@H]([NH2+]C(=C)[C@@H](NC(=O)C)CCC(=O)O)CCC(=O)O

InChI 1/C35H62N14O11S/c1-18(20(45-19(2)50)9-12-27(52)53)44-23(10-13-28(54)55)31(58)49-25(14-17-61-3)33(60)48-24(8-11-26(36)51)32(59)47-22(7-5-16-43-35(40)41)30(57)46-21(29(37)56)6-4-15-42-34(38)39/h20-25,44H,1,4-17H2,2-3H3,(H2,36,51)(H2,37,56)(H,45,50)(H,46,57)(H,47,59)(H,48,60)(H,49,58)(H,52,53)(H,54,55)(H4,38,39,42)(H4,40,41,43)/p+1/fC35H63N14O11S/h42-49H,36-41H2/q+1

InChI_3D 1S/C35H64N14O11S/c1-18(20(45-19(2)50)9-12-27(52)53)44-23(10-13-28(54)55)31(58)49-25(14-17-61-3)33(60)48-24(8-11-26(36)51)32(59)47-22(7-5-16-43-35(40)41)30(57)46-21(29(37)56)6-4-15-42-34(38)39/h20-25,42-44H,1,4-17,38-41H2,2-3H3,(H2,36,51)(H2,37,56)(H,45,50)(H,46,57)(H,47,59)(H,48,60)(H,49,58)(H,52,53)(H,54,55)/p+1/t20-,21-,22-,23-,24-,25-/m0/s1

AuxInfo 1/1/N:1,14,15,22,23,24,25,19,20,21,16,17,18,26,27,28,29,2,3,30,31,34,33,32,35,4,10,11,5,8,7,6,9,12,13,38,39,36,40,37,41,48,49,42,43,44,46,45,47,50,51,57,59,58,60,52,55,54,53,56,61/E:(38,39)(40,41)(52,53)(54,55)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNN+NNNNNNNOOOOOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;;;;;s3;;s4;s10;s11;s16;s17;s18;;;s22;s23;;s22;s23;s26;s2s20;s5s24;s6s19;s7s21;s8s25;s9s26;d12;d13;s4;s5;s12;s13;s2s33;s3s30;s8s31;s9s32;s6s34;s7s35;s12s27;s13s28;d3;d4;d5;d6;d7;d8;d9;d10;d11;s10;s11;s15s29;s1;s1;s14;s14;s14;s15;s15;s15;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;s31;s32;s33;s34;s35;s36;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s47;s48;s49;s36;s37;s42;/rC:;1,0,0;3,1.7321,0;-4.3301,-2.232,0;-4.2321,-6.5981,0;-.866,-4.2321,0;1.134,-2.2321,0;-2.2321,-4.866,0;-.2321,-2.866,0;-1.0981,2.366,0;3.5,-4.3301,0;-8.0622,-4.232,0;-.2321,-10.0622,0;3.5,2.5981,0;2.2679,-7.1962,0;-3.4641,-2.7321,0;-.2321,1.866,0;3,-3.4641,0;-2.5981,-3.2321,0;.634,1.366,0;2.5,-2.5981,0;-5.4641,-4.732,0;-.7321,-7.4641,0;-4.5981,-5.232,0;-1.2321,-6.5981,0;.7679,-4.5981,0;-6.3301,-4.232,0;-.2321,-8.3301,0;1.2679,-5.4641,0;1.5,.866,0;-3.7321,-5.732,0;-1.7321,-3.7321,0;2,-1.7321,0;-1.7321,-5.732,0;.2679,-3.7321,0;-8.0622,-5.232,0;-1.2321,-10.0622,0;-5.1962,-2.732,0;-3.7321,-7.4641,0;-8.9282,-3.732,0;.2679,-10.9282,0;1.5,-.866,0;2,1.7321,0;-3.2321,-4.866,0;-1.2321,-2.866,0;-.866,-5.2321,0;1.134,-3.2321,0;-7.1962,-3.732,0;.2679,-9.1962,0;3.5,.866,0;-4.3301,-1.232,0;-5.2321,-6.5981,0;0,-3.7321,0;.2679,-1.7321,0;-1.7321,-4,0;.2679,-2,0;-1.0981,3.366,0;4.5,-4.3301,0;-1.9641,1.866,0;3,-5.1962,0;1.7679,-6.3301,0;-.25,-.433,0;-.25,.433,0;3.067,2.8481,0;3.75,3.0311,0;3.933,2.3481,0;1.8349,-7.4462,0;2.701,-6.9462,0;2.5179,-7.6292,0;-3.7141,-3.1651,0;-3.2141,-2.299,0;.0179,2.299,0;-.4821,1.433,0;3.433,-3.2141,0;2.567,-3.7141,0;-2.8481,-3.6651,0;-2.3481,-2.799,0;.884,1.799,0;.384,.933,0;2.933,-2.3481,0;2.067,-2.8481,0;-5.7141,-5.1651,0;-5.2141,-4.299,0;-1.1651,-7.7141,0;-.299,-7.2141,0;-4.8481,-5.6651,0;-4.3481,-4.799,0;-1.6651,-6.8481,0;-.799,-6.3481,0;.3349,-4.8481,0;1.201,-4.3481,0;-6.5801,-4.6651,0;-6.0801,-3.799,0;-.6651,-8.5801,0;.201,-8.0801,0;1.701,-5.2141,0;.8349,-5.7141,0;1.933,.616,0;-3.299,-5.982,0;-1.9821,-4.1651,0;2.433,-1.4821,0;-2.1651,-5.982,0;-.1651,-3.9821,0;-7.6292,-5.482,0;-1.4821,-9.6292,0;-5.1962,-3.232,0;-5.6292,-2.482,0;-3.2321,-7.4641,0;-3.9821,-7.8971,0;-9.3612,-3.982,0;-8.9282,-3.232,0;.0179,-11.3612,0;.7679,-10.9282,0;1.067,-1.116,0;1.75,2.1651,0;-3.4821,-4.433,0;-1.4821,-2.433,0;-.433,-5.4821,0;1.567,-3.4821,0;-7.1962,-3.232,0;.7679,-9.1962,0;-8.4952,-5.482,0;-1.4821,-10.4952,0;1.933,-.616,0;

Duplicates DB11709_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11709_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11709_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11709_s0_p7_t0.sdf

Formula	C₃₅H₆₃N₁₄O₁₁S
MW	888.03
InChIKey	AJLNZWYOJAWBCR-DKUOBPJNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	126
Number_Heavy_Atoms	61
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	42
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	25
HB_Donor	14
HB_Acceptor	11
OpenEye_HB_Donors	21
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-5.56
logP	0.8014
PSA	476.33
MR	226.027
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-382.62972
PM7_Total_Energy_ev	-11179.47428
PM7_Electronic_Energy_ev	-158785.77849
PM7_Dipole_Debye	2.33013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.836
PM7_LUMO_Energy_ev	-2.391
PM7_COSMO_Area_square_ang	711.22
PM7_COSMO_Volue_cubic_ang	1060.96
PM7_Electron_Affinity_ev	2.391
PM7_Ionization_Energy_ev	10.836
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-6.6135
PM7_Electronigativity_ev	6.6135
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	5.179204529307283
OPENEYE_Name	(4~{S})-4-acetamido-5-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-4-amino-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-carbamoyl-butyl]carbamoyl]butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-3-carboxylato-propyl]ammonio]hex-5-enoate
SMILES	C=C(C(CCC(=O)[O-])NC(=O)C)[NH2+]C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)N)CCSC)CCC(=O)[O-]
Canonical_SMILES	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)CCCNC(=[NH2])N)CCC(=O)N)NC(=O)[C@@H]([NH2+]C(=C)[C@@H](NC(=O)C)CCC(=O)O)CCC(=O)O
InChI	1/C35H62N14O11S/c1-18(20(45-19(2)50)9-12-27(52)53)44-23(10-13-28(54)55)31(58)49-25(14-17-61-3)33(60)48-24(8-11-26(36)51)32(59)47-22(7-5-16-43-35(40)41)30(57)46-21(29(37)56)6-4-15-42-34(38)39/h20-25,44H,1,4-17H2,2-3H3,(H2,36,51)(H2,37,56)(H,45,50)(H,46,57)(H,47,59)(H,48,60)(H,49,58)(H,52,53)(H,54,55)(H4,38,39,42)(H4,40,41,43)/p+1/fC35H63N14O11S/h42-49H,36-41H2/q+1
InChI_3D	1S/C35H64N14O11S/c1-18(20(45-19(2)50)9-12-27(52)53)44-23(10-13-28(54)55)31(58)49-25(14-17-61-3)33(60)48-24(8-11-26(36)51)32(59)47-22(7-5-16-43-35(40)41)30(57)46-21(29(37)56)6-4-15-42-34(38)39/h20-25,42-44H,1,4-17,38-41H2,2-3H3,(H2,36,51)(H2,37,56)(H,45,50)(H,46,57)(H,47,59)(H,48,60)(H,49,58)(H,52,53)(H,54,55)/p+1/t20-,21-,22-,23-,24-,25-/m0/s1
AuxInfo	1/1/N:1,14,15,22,23,24,25,19,20,21,16,17,18,26,27,28,29,2,3,30,31,34,33,32,35,4,10,11,5,8,7,6,9,12,13,38,39,36,40,37,41,48,49,42,43,44,46,45,47,50,51,57,59,58,60,52,55,54,53,56,61/E:(38,39)(40,41)(52,53)(54,55)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNN+NNNNNNNOOOOOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;;;;;s3;;s4;s10;s11;s16;s17;s18;;;s22;s23;;s22;s23;s26;s2s20;s5s24;s6s19;s7s21;s8s25;s9s26;d12;d13;s4;s5;s12;s13;s2s33;s3s30;s8s31;s9s32;s6s34;s7s35;s12s27;s13s28;d3;d4;d5;d6;d7;d8;d9;d10;d11;s10;s11;s15s29;s1;s1;s14;s14;s14;s15;s15;s15;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;s31;s32;s33;s34;s35;s36;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s47;s48;s49;s36;s37;s42;/rC:;1,0,0;3,1.7321,0;-4.3301,-2.232,0;-4.2321,-6.5981,0;-.866,-4.2321,0;1.134,-2.2321,0;-2.2321,-4.866,0;-.2321,-2.866,0;-1.0981,2.366,0;3.5,-4.3301,0;-8.0622,-4.232,0;-.2321,-10.0622,0;3.5,2.5981,0;2.2679,-7.1962,0;-3.4641,-2.7321,0;-.2321,1.866,0;3,-3.4641,0;-2.5981,-3.2321,0;.634,1.366,0;2.5,-2.5981,0;-5.4641,-4.732,0;-.7321,-7.4641,0;-4.5981,-5.232,0;-1.2321,-6.5981,0;.7679,-4.5981,0;-6.3301,-4.232,0;-.2321,-8.3301,0;1.2679,-5.4641,0;1.5,.866,0;-3.7321,-5.732,0;-1.7321,-3.7321,0;2,-1.7321,0;-1.7321,-5.732,0;.2679,-3.7321,0;-8.0622,-5.232,0;-1.2321,-10.0622,0;-5.1962,-2.732,0;-3.7321,-7.4641,0;-8.9282,-3.732,0;.2679,-10.9282,0;1.5,-.866,0;2,1.7321,0;-3.2321,-4.866,0;-1.2321,-2.866,0;-.866,-5.2321,0;1.134,-3.2321,0;-7.1962,-3.732,0;.2679,-9.1962,0;3.5,.866,0;-4.3301,-1.232,0;-5.2321,-6.5981,0;0,-3.7321,0;.2679,-1.7321,0;-1.7321,-4,0;.2679,-2,0;-1.0981,3.366,0;4.5,-4.3301,0;-1.9641,1.866,0;3,-5.1962,0;1.7679,-6.3301,0;-.25,-.433,0;-.25,.433,0;3.067,2.8481,0;3.75,3.0311,0;3.933,2.3481,0;1.8349,-7.4462,0;2.701,-6.9462,0;2.5179,-7.6292,0;-3.7141,-3.1651,0;-3.2141,-2.299,0;.0179,2.299,0;-.4821,1.433,0;3.433,-3.2141,0;2.567,-3.7141,0;-2.8481,-3.6651,0;-2.3481,-2.799,0;.884,1.799,0;.384,.933,0;2.933,-2.3481,0;2.067,-2.8481,0;-5.7141,-5.1651,0;-5.2141,-4.299,0;-1.1651,-7.7141,0;-.299,-7.2141,0;-4.8481,-5.6651,0;-4.3481,-4.799,0;-1.6651,-6.8481,0;-.799,-6.3481,0;.3349,-4.8481,0;1.201,-4.3481,0;-6.5801,-4.6651,0;-6.0801,-3.799,0;-.6651,-8.5801,0;.201,-8.0801,0;1.701,-5.2141,0;.8349,-5.7141,0;1.933,.616,0;-3.299,-5.982,0;-1.9821,-4.1651,0;2.433,-1.4821,0;-2.1651,-5.982,0;-.1651,-3.9821,0;-7.6292,-5.482,0;-1.4821,-9.6292,0;-5.1962,-3.232,0;-5.6292,-2.482,0;-3.2321,-7.4641,0;-3.9821,-7.8971,0;-9.3612,-3.982,0;-8.9282,-3.232,0;.0179,-11.3612,0;.7679,-10.9282,0;1.067,-1.116,0;1.75,2.1651,0;-3.4821,-4.433,0;-1.4821,-2.433,0;-.433,-5.4821,0;1.567,-3.4821,0;-7.1962,-3.232,0;.7679,-9.1962,0;-8.4952,-5.482,0;-1.4821,-10.4952,0;1.933,-.616,0;
Duplicates	DB11709_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11709_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11709_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11709_s0_p7_t0.sdf