CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13217 (10947)

Formula C₁₇H₁₂ClNO₂S

MW 329.8

InChIKey JIEKMACRVQTPRC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.7576

PSA 78.43

MR 89.5408

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.83778

PM7_Total_Energy_ev -3470.03451

PM7_Electronic_Energy_ev -23739.48949

PM7_Dipole_Debye 3.8323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev -1.286

PM7_COSMO_Area_square_ang 325.55

PM7_COSMO_Volue_cubic_ang 366.8

PM7_Electron_Affinity_ev 1.286

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -5.231

PM7_Electronigativity_ev 5.231

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 3.4681065906210393

OPENEYE_Name 2-[4-(4-chlorophenyl)-2-phenyl-thiazol-5-yl]acetic acid

SMILES c1ccc(cc1)c2nc(c(s2)CC(=O)O)c3ccc(cc3)Cl

Canonical_SMILES OC(=O)Cc1sc(nc1c1ccc(cc1)Cl)c1ccccc1

InChI 1/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)/f/h20H

InChI_3D 1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,17,10,11,12,14,16,13,15,22,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(20,21)/F:1,2,3,4,5,6,7,8,9,17,10,11,12,14,16,13,15,22,18,20,19,21/E:(2,3)(4,5)(6,7)(8,9)/rA:34nCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;d13;s11;;s14s16;s13d15;d16;s16;s14s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s20;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;-.1807,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.7727,-2.4331,0;;-.3065,.9519,0;1.3131,.9519,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;-2.4171,2.5473,0;-2.9517,.8998,0;.5007,1.5426,0;-2.3616,-3.2414,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-1.412,.785,0;-1.1034,1.7361,0;-3.4273,1.0541,0;

Duplicates DB13217

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13217.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13217.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13217.sdf

Formula	C₁₇H₁₂ClNO₂S
MW	329.8
InChIKey	JIEKMACRVQTPRC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.7576
PSA	78.43
MR	89.5408
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.83778
PM7_Total_Energy_ev	-3470.03451
PM7_Electronic_Energy_ev	-23739.48949
PM7_Dipole_Debye	3.8323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	-1.286
PM7_COSMO_Area_square_ang	325.55
PM7_COSMO_Volue_cubic_ang	366.8
PM7_Electron_Affinity_ev	1.286
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-5.231
PM7_Electronigativity_ev	5.231
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	3.4681065906210393
OPENEYE_Name	2-[4-(4-chlorophenyl)-2-phenyl-thiazol-5-yl]acetic acid
SMILES	c1ccc(cc1)c2nc(c(s2)CC(=O)O)c3ccc(cc3)Cl
Canonical_SMILES	OC(=O)Cc1sc(nc1c1ccc(cc1)Cl)c1ccccc1
InChI	1/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)/f/h20H
InChI_3D	1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,17,10,11,12,14,16,13,15,22,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(20,21)/F:1,2,3,4,5,6,7,8,9,17,10,11,12,14,16,13,15,22,18,20,19,21/E:(2,3)(4,5)(6,7)(8,9)/rA:34nCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;d13;s11;;s14s16;s13d15;d16;s16;s14s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s20;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;-.1807,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.7727,-2.4331,0;;-.3065,.9519,0;1.3131,.9519,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;-2.4171,2.5473,0;-2.9517,.8998,0;.5007,1.5426,0;-2.3616,-3.2414,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-1.412,.785,0;-1.1034,1.7361,0;-3.4273,1.0541,0;
Duplicates	DB13217
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13217.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13217.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13217.sdf