CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100973 (1029)

Formula C₁₇H₁₃N₃O₂S

MW 323.37

InChIKey GMYQCANFFIHMBR-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 3.4028

PSA 100.19

MR 88.9637

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.40825

PM7_Total_Energy_ev -3587.39611

PM7_Electronic_Energy_ev -24155.45414

PM7_Dipole_Debye 5.92631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.898

PM7_LUMO_Energy_ev -1.72

PM7_COSMO_Area_square_ang 339.63

PM7_COSMO_Volue_cubic_ang 362.82

PM7_Electron_Affinity_ev 1.72

PM7_Ionization_Energy_ev 9.898

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -5.809

PM7_Electronigativity_ev 5.809

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 4.12625103937393

OPENEYE_Name ~{N}-(5-benzoyl-1,3,4-thiadiazol-2-yl)-4-methyl-benzamide

SMILES c1ccc(cc1)C(=O)c2nnc(s2)NC(=O)c3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)C(=O)Nc1nnc(s1)C(=O)c1ccccc1

InChI 1/C17H13N3O2S/c1-11-7-9-13(10-8-11)15(22)18-17-20-19-16(23-17)14(21)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,20,22)/f/h18H

InChI_3D 1S/C17H13N3O2S/c1-11-7-9-13(10-8-11)15(22)18-17-20-19-16(23-17)14(21)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,20,22)

AuxInfo 1/1/N:17,1,2,3,4,5,8,9,6,7,12,10,11,15,16,13,14,20,18,19,21,22,23/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10s13;s11;s12;d13;d14s18;s14s16;d15;d16;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s20;/rC:3.1858,-1.7098,0;2.2352,-2.0203,0;3.398,-.7325,0;1.4891,-1.3466,0;2.6519,-.0589,0;-5.006,-.7238,0;-4.4705,.9265,0;-5.9621,-.4136,0;-5.4266,1.2367,0;1.6937,-.3625,0;-4.265,-.0522,0;-6.1773,.5683,0;;-1.6198,0,0;.9515,.3077,0;-3.3139,-.3608,0;-7.1285,.8769,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;1.1608,1.2855,0;-3.1055,-1.3389,0;-.8125,.5908,0;3.5569,-2.0449,0;2.1313,-2.5093,0;3.8739,-.5794,0;1.0139,-1.5018,0;2.758,.4297,0;-4.9011,-1.2127,0;-4.0986,1.2607,0;-6.3326,-.7494,0;-5.5294,1.7261,0;-7.2828,.4013,0;-6.9742,1.3525,0;-7.6041,1.0312,0;-2.6751,.7977,0;

Duplicates CHEMBL100973

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100973.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100973.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100973.sdf

Formula	C₁₇H₁₃N₃O₂S
MW	323.37
InChIKey	GMYQCANFFIHMBR-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	3.4028
PSA	100.19
MR	88.9637
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.40825
PM7_Total_Energy_ev	-3587.39611
PM7_Electronic_Energy_ev	-24155.45414
PM7_Dipole_Debye	5.92631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.898
PM7_LUMO_Energy_ev	-1.72
PM7_COSMO_Area_square_ang	339.63
PM7_COSMO_Volue_cubic_ang	362.82
PM7_Electron_Affinity_ev	1.72
PM7_Ionization_Energy_ev	9.898
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-5.809
PM7_Electronigativity_ev	5.809
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	4.12625103937393
OPENEYE_Name	~{N}-(5-benzoyl-1,3,4-thiadiazol-2-yl)-4-methyl-benzamide
SMILES	c1ccc(cc1)C(=O)c2nnc(s2)NC(=O)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)Nc1nnc(s1)C(=O)c1ccccc1
InChI	1/C17H13N3O2S/c1-11-7-9-13(10-8-11)15(22)18-17-20-19-16(23-17)14(21)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,20,22)/f/h18H
InChI_3D	1S/C17H13N3O2S/c1-11-7-9-13(10-8-11)15(22)18-17-20-19-16(23-17)14(21)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,20,22)
AuxInfo	1/1/N:17,1,2,3,4,5,8,9,6,7,12,10,11,15,16,13,14,20,18,19,21,22,23/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10s13;s11;s12;d13;d14s18;s14s16;d15;d16;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s20;/rC:3.1858,-1.7098,0;2.2352,-2.0203,0;3.398,-.7325,0;1.4891,-1.3466,0;2.6519,-.0589,0;-5.006,-.7238,0;-4.4705,.9265,0;-5.9621,-.4136,0;-5.4266,1.2367,0;1.6937,-.3625,0;-4.265,-.0522,0;-6.1773,.5683,0;;-1.6198,0,0;.9515,.3077,0;-3.3139,-.3608,0;-7.1285,.8769,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;1.1608,1.2855,0;-3.1055,-1.3389,0;-.8125,.5908,0;3.5569,-2.0449,0;2.1313,-2.5093,0;3.8739,-.5794,0;1.0139,-1.5018,0;2.758,.4297,0;-4.9011,-1.2127,0;-4.0986,1.2607,0;-6.3326,-.7494,0;-5.5294,1.7261,0;-7.2828,.4013,0;-6.9742,1.3525,0;-7.6041,1.0312,0;-2.6751,.7977,0;
Duplicates	CHEMBL100973
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100973.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100973.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100973.sdf