CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198290 (2541202)

Formula C₁₄H₁₁N₃O₂S

MW 285.32

InChIKey GOVAEEIQDCTMOG-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.6059

PSA 103.09

MR 76.8414

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.595

PM7_Total_Energy_ev -3192.87377

PM7_Electronic_Energy_ev -20850.99129

PM7_Dipole_Debye 4.30793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -1.524

PM7_COSMO_Area_square_ang 293.32

PM7_COSMO_Volue_cubic_ang 315.86

PM7_Electron_Affinity_ev 1.524

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 7.35

PM7_Global_Hardness_ev 3.675

PM7_Global_Softness_ev 0.272108843537415

PM7_Chemical_Potential_ev -5.199

PM7_Electronigativity_ev 5.199

PM7_Back_Donation_Energy_ev -0.91875

PM7_Electrophilicity_ev 3.6774967346938774

OPENEYE_Name 2-(1~{H}-indole-3-carbonyl)-~{N}-methyl-thiazole-4-carboxamide

SMILES c1ccc2c(c1)c(c[nH]2)C(=O)c3nc(cs3)C(=O)NC

Canonical_SMILES CNC(=O)c1csc(n1)C(=O)c1c[nH]c2c1cccc2

InChI 1/C14H11N3O2S/c1-15-13(19)11-7-20-14(17-11)12(18)9-6-16-10-5-3-2-4-8(9)10/h2-7,16H,1H3,(H,15,19)/f/h15H

InChI_3D 1S/C14H11N3O2S/c1-15-13(19)11-7-20-14(17-11)12(18)9-6-16-10-5-3-2-4-8(9)10/h2-7,16H,1H3,(H,15,19)

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,9,10,12,13,11,17,16,15,18,19,20/F:m/rA:31nCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6;;s8s11;s10;;s10d11;s5s9;s13s14;d12;d13;s6s11;s1;s2;s3;s4;s5;s6;s14;s14;s14;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;5.5919,-1.3045,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.3852,-2.2829,0;3.9809,-1.4715,0;3.0028,-1.2636,0;6.0543,-3.0261,0;6.4143,-4.7203,0;4.3891,-2.3862,0;2.6938,1.3169,0;5.7452,-3.9771,0;2.3336,-2.0067,0;7.0325,-2.8182,0;4.728,-.8002,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.049,-1.1019,0;6.0427,-5.0548,0;6.7859,-4.3857,0;6.7489,-5.0919,0;2.8483,1.7924,0;5.2561,-4.081,0;

Duplicates CHEMBL5198290

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198290.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198290.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198290.sdf

Formula	C₁₄H₁₁N₃O₂S
MW	285.32
InChIKey	GOVAEEIQDCTMOG-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.6059
PSA	103.09
MR	76.8414
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.595
PM7_Total_Energy_ev	-3192.87377
PM7_Electronic_Energy_ev	-20850.99129
PM7_Dipole_Debye	4.30793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-1.524
PM7_COSMO_Area_square_ang	293.32
PM7_COSMO_Volue_cubic_ang	315.86
PM7_Electron_Affinity_ev	1.524
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	7.35
PM7_Global_Hardness_ev	3.675
PM7_Global_Softness_ev	0.272108843537415
PM7_Chemical_Potential_ev	-5.199
PM7_Electronigativity_ev	5.199
PM7_Back_Donation_Energy_ev	-0.91875
PM7_Electrophilicity_ev	3.6774967346938774
OPENEYE_Name	2-(1~{H}-indole-3-carbonyl)-~{N}-methyl-thiazole-4-carboxamide
SMILES	c1ccc2c(c1)c(c[nH]2)C(=O)c3nc(cs3)C(=O)NC
Canonical_SMILES	CNC(=O)c1csc(n1)C(=O)c1c[nH]c2c1cccc2
InChI	1/C14H11N3O2S/c1-15-13(19)11-7-20-14(17-11)12(18)9-6-16-10-5-3-2-4-8(9)10/h2-7,16H,1H3,(H,15,19)/f/h15H
InChI_3D	1S/C14H11N3O2S/c1-15-13(19)11-7-20-14(17-11)12(18)9-6-16-10-5-3-2-4-8(9)10/h2-7,16H,1H3,(H,15,19)
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,9,10,12,13,11,17,16,15,18,19,20/F:m/rA:31nCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6;;s8s11;s10;;s10d11;s5s9;s13s14;d12;d13;s6s11;s1;s2;s3;s4;s5;s6;s14;s14;s14;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;5.5919,-1.3045,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.3852,-2.2829,0;3.9809,-1.4715,0;3.0028,-1.2636,0;6.0543,-3.0261,0;6.4143,-4.7203,0;4.3891,-2.3862,0;2.6938,1.3169,0;5.7452,-3.9771,0;2.3336,-2.0067,0;7.0325,-2.8182,0;4.728,-.8002,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.049,-1.1019,0;6.0427,-5.0548,0;6.7859,-4.3857,0;6.7489,-5.0919,0;2.8483,1.7924,0;5.2561,-4.081,0;
Duplicates	CHEMBL5198290
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198290.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198290.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198290.sdf