CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13248 (10978)

Formula C₁₇H₁₃N₃O₅S₂

MW 403.43

InChIKey PBMSWVPMRUJMPE-OTJKMEOQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 4.1212

PSA 162.08

MR 100.401

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.74397

PM7_Total_Energy_ev -4651.12176

PM7_Electronic_Energy_ev -34615.8656

PM7_Dipole_Debye 10.51266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 365.25

PM7_COSMO_Volue_cubic_ang 431.87

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 8.269

PM7_Global_Hardness_ev 4.1345

PM7_Global_Softness_ev 0.24186721489902044

PM7_Chemical_Potential_ev -5.3335

PM7_Electronigativity_ev 5.3335

PM7_Back_Donation_Energy_ev -1.033625

PM7_Electrophilicity_ev 3.4401042750030233

OPENEYE_Name 2-[[4-(thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3)C(=O)O

Canonical_SMILES O=C(c1ccccc1C(=O)O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1

InChI 1/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)/f/h19-20,22H

InChI_3D 1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,16,17,15,18,19,20,21,22,25,23,24,26,27/E:(5,6)(7,8)(22,23)(24,25)/F:1,2,3,4,5,6,7,8,9,10,13,14,11,12,16,17,15,18,19,20,21,25,22,23,24,26,27/E:(5,6)(7,8)(24,25)/CRV:27.6/rA:40nCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;d3;d4s11;s5d6;s7d8;;s11;s12;s9d15;s13s16;s15;d16;d17;;;s17;s10s15;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s25;/rC:3.9463,9.0916,0;3.208,9.7661,0;3.7371,8.1137,0;2.2507,9.4595,0;3.8478,4.5133,0;2.1512,4.8763,0;3.6375,3.5304,0;1.9409,3.8934,0;;-.3065,.9519,0;2.7797,7.8072,0;2.0317,8.4785,0;3.1036,5.1813,0;2.683,3.2154,0;1.3131,.9519,0;2.5705,6.8293,0;1.0793,8.1736,0;1.0014,0,0;3.3128,6.1592,0;2.2646,1.2597,0;1.6191,6.5215,0;.8672,7.1963,0;3.4516,2.0283,0;1.4959,2.4467,0;.339,8.8459,0;.5007,1.5426,0;2.4738,2.2375,0;4.4225,9.2441,0;3.3147,10.2545,0;4.1077,7.7781,0;1.8815,9.7968,0;4.3233,4.6679,0;1.7806,5.2119,0;4.0096,3.1964,0;1.4647,3.7409,0;-.2944,-.4041,0;-.7821,1.1062,0;3.7885,6.3131,0;2.6357,.9246,0;-.1371,8.6934,0;

Duplicates DB13248

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13248.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13248.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13248.sdf

Formula	C₁₇H₁₃N₃O₅S₂
MW	403.43
InChIKey	PBMSWVPMRUJMPE-OTJKMEOQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	4.1212
PSA	162.08
MR	100.401
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.74397
PM7_Total_Energy_ev	-4651.12176
PM7_Electronic_Energy_ev	-34615.8656
PM7_Dipole_Debye	10.51266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	365.25
PM7_COSMO_Volue_cubic_ang	431.87
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	8.269
PM7_Global_Hardness_ev	4.1345
PM7_Global_Softness_ev	0.24186721489902044
PM7_Chemical_Potential_ev	-5.3335
PM7_Electronigativity_ev	5.3335
PM7_Back_Donation_Energy_ev	-1.033625
PM7_Electrophilicity_ev	3.4401042750030233
OPENEYE_Name	2-[[4-(thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3)C(=O)O
Canonical_SMILES	O=C(c1ccccc1C(=O)O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
InChI	1/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)/f/h19-20,22H
InChI_3D	1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,16,17,15,18,19,20,21,22,25,23,24,26,27/E:(5,6)(7,8)(22,23)(24,25)/F:1,2,3,4,5,6,7,8,9,10,13,14,11,12,16,17,15,18,19,20,21,25,22,23,24,26,27/E:(5,6)(7,8)(24,25)/CRV:27.6/rA:40nCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;d3;d4s11;s5d6;s7d8;;s11;s12;s9d15;s13s16;s15;d16;d17;;;s17;s10s15;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s25;/rC:3.9463,9.0916,0;3.208,9.7661,0;3.7371,8.1137,0;2.2507,9.4595,0;3.8478,4.5133,0;2.1512,4.8763,0;3.6375,3.5304,0;1.9409,3.8934,0;;-.3065,.9519,0;2.7797,7.8072,0;2.0317,8.4785,0;3.1036,5.1813,0;2.683,3.2154,0;1.3131,.9519,0;2.5705,6.8293,0;1.0793,8.1736,0;1.0014,0,0;3.3128,6.1592,0;2.2646,1.2597,0;1.6191,6.5215,0;.8672,7.1963,0;3.4516,2.0283,0;1.4959,2.4467,0;.339,8.8459,0;.5007,1.5426,0;2.4738,2.2375,0;4.4225,9.2441,0;3.3147,10.2545,0;4.1077,7.7781,0;1.8815,9.7968,0;4.3233,4.6679,0;1.7806,5.2119,0;4.0096,3.1964,0;1.4647,3.7409,0;-.2944,-.4041,0;-.7821,1.1062,0;3.7885,6.3131,0;2.6357,.9246,0;-.1371,8.6934,0;
Duplicates	DB13248
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13248.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13248.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13248.sdf