CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14082 (11804)

Formula C₁₅H₁₇N₃O₆S

MW 367.38

InChIKey VDPYMEBVIDZKMD-JWJFZDTNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.37

logP 0.1659

PSA 166.97

MR 88.6534

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.49599

PM7_Total_Energy_ev -4580.06682

PM7_Electronic_Energy_ev -35248.43798

PM7_Dipole_Debye 4.43886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 321.17

PM7_COSMO_Volue_cubic_ang 420.14

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -5.3645

PM7_Electronigativity_ev 5.3645

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 3.450169074451505

OPENEYE_Name 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid

SMILES c1ccc(cc1)C(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)O

Canonical_SMILES O=C(NCC(=O)NCC(=O)O)CNC(=O)CSC(=O)c1ccccc1

InChI 1/C15H17N3O6S/c19-11(16-6-12(20)18-8-14(22)23)7-17-13(21)9-25-15(24)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,19)(H,17,21)(H,18,20)(H,22,23)/f/h16-18,22H

InChI_3D 1S/C15H17N3O6S/c19-11(16-6-12(20)18-8-14(22)23)7-17-13(21)9-25-15(24)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,19)(H,17,21)(H,18,20)(H,22,23)

AuxInfo 1/1/N:1,2,3,4,5,13,12,15,14,6,8,9,10,11,7,16,17,18,20,21,22,23,24,19,25/E:(2,3)(4,5)(22,23)/F:1,2,3,4,5,13,12,15,14,6,8,9,10,11,7,16,17,18,20,21,22,24,23,19,25/E:(2,3)(4,5)/rA:42nCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s8;s9;s10;s11;s8s13;s10s12;s9s15;d7;d8;d9;d10;d11;s11;s7s14;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.7321,8.0104,0;-2.5981,10.5104,0;-.866,5.5104,0;-3.4641,13.0104,0;-1.7321,7.0104,0;-2.5981,9.5104,0;-.866,4.5104,0;-3.4641,12.0104,0;-2.5981,8.5104,0;-1.7321,6.0104,0;-3.4641,11.0104,0;.866,3.5104,0;-.866,8.5104,0;-1.7321,11.0104,0;0,6.0104,0;-2.5981,13.5104,0;-4.3301,13.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-2.0981,9.5104,0;-3.0981,9.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-2.9641,12.0104,0;-3.9641,12.0104,0;-3.0311,8.2604,0;-2.1651,5.7604,0;-3.8971,10.7604,0;-4.3301,14.0104,0;

Duplicates DB14082

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14082.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14082.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14082.sdf

Formula	C₁₅H₁₇N₃O₆S
MW	367.38
InChIKey	VDPYMEBVIDZKMD-JWJFZDTNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.37
logP	0.1659
PSA	166.97
MR	88.6534
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.49599
PM7_Total_Energy_ev	-4580.06682
PM7_Electronic_Energy_ev	-35248.43798
PM7_Dipole_Debye	4.43886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	321.17
PM7_COSMO_Volue_cubic_ang	420.14
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-5.3645
PM7_Electronigativity_ev	5.3645
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	3.450169074451505
OPENEYE_Name	2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid
SMILES	c1ccc(cc1)C(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)O
Canonical_SMILES	O=C(NCC(=O)NCC(=O)O)CNC(=O)CSC(=O)c1ccccc1
InChI	1/C15H17N3O6S/c19-11(16-6-12(20)18-8-14(22)23)7-17-13(21)9-25-15(24)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,19)(H,17,21)(H,18,20)(H,22,23)/f/h16-18,22H
InChI_3D	1S/C15H17N3O6S/c19-11(16-6-12(20)18-8-14(22)23)7-17-13(21)9-25-15(24)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,19)(H,17,21)(H,18,20)(H,22,23)
AuxInfo	1/1/N:1,2,3,4,5,13,12,15,14,6,8,9,10,11,7,16,17,18,20,21,22,23,24,19,25/E:(2,3)(4,5)(22,23)/F:1,2,3,4,5,13,12,15,14,6,8,9,10,11,7,16,17,18,20,21,22,24,23,19,25/E:(2,3)(4,5)/rA:42nCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s8;s9;s10;s11;s8s13;s10s12;s9s15;d7;d8;d9;d10;d11;s11;s7s14;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.7321,8.0104,0;-2.5981,10.5104,0;-.866,5.5104,0;-3.4641,13.0104,0;-1.7321,7.0104,0;-2.5981,9.5104,0;-.866,4.5104,0;-3.4641,12.0104,0;-2.5981,8.5104,0;-1.7321,6.0104,0;-3.4641,11.0104,0;.866,3.5104,0;-.866,8.5104,0;-1.7321,11.0104,0;0,6.0104,0;-2.5981,13.5104,0;-4.3301,13.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-2.0981,9.5104,0;-3.0981,9.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-2.9641,12.0104,0;-3.9641,12.0104,0;-3.0311,8.2604,0;-2.1651,5.7604,0;-3.8971,10.7604,0;-4.3301,14.0104,0;
Duplicates	DB14082
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14082.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14082.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14082.sdf