CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100356_t1 (382)

Formula C₁₄H₁₀ClN₃O₂

MW 287.71

InChIKey WKLQEOFKEMRHKV-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 2.5866

PSA 70.91

MR 76.6537

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.98578

PM7_Total_Energy_ev -3269.18445

PM7_Electronic_Energy_ev -22080.75096

PM7_Dipole_Debye 2.51686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 271.78

PM7_COSMO_Volue_cubic_ang 310.06

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 8.4

PM7_Global_Hardness_ev 4.2

PM7_Global_Softness_ev 0.23809523809523808

PM7_Chemical_Potential_ev -5.14

PM7_Electronigativity_ev 5.14

PM7_Back_Donation_Energy_ev -1.05

PM7_Electrophilicity_ev 3.1451904761904763

OPENEYE_Name 4-(5-chloro-2-hydroxy-phenyl)-3-phenyl-1~{H}-1,2,4-triazol-5-one

SMILES c1ccc(cc1)c2n[nH]c(=O)n2c3cc(ccc3O)Cl

Canonical_SMILES Clc1ccc(c(c1)n1c(=O)[nH]nc1c1ccccc1)O

InChI 1/C14H10ClN3O2/c15-10-6-7-12(19)11(8-10)18-13(16-17-14(18)20)9-4-2-1-3-5-9/h1-8,19H,(H,17,20)/f/h17H

InChI_3D 1S/C14H10ClN3O2/c15-10-6-7-12(19)11(8-10)18-13(16-17-14(18)20)9-4-2-1-3-5-9/h1-8,19H,(H,17,20)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,12,10,11,13,14,20,15,16,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNNOOClHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9;;d13;s14s15;s10s13s14;s11;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;/rC:2.2066,-3.0449,0;1.2123,-3.1511,0;2.6171,-2.133,0;.6224,-2.3372,0;2.0273,-1.3191,0;-3.1773,-1.5096,0;-2.771,-2.429,0;-1.184,-1.7277,0;1.0269,-1.417,0;-1.5903,-.8082,0;-2.5849,-.7039,0;-1.7723,-2.5427,0;;-1.308,.9518,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-2.9891,.2108,0;-2.2592,1.2604,0;-1.3681,-3.4574,0;2.5,-3.4498,0;1.009,-3.6079,0;3.1145,-2.0821,0;.1252,-2.3903,0;2.2325,-.8631,0;-3.6743,-1.4552,0;-3.0672,-2.8318,0;-.6868,-1.7798,0;-.5015,2.0426,0;-3.4862,.2645,0;

Duplicates CHEMBL100356_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100356_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100356_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100356_t1.sdf

Formula	C₁₄H₁₀ClN₃O₂
MW	287.71
InChIKey	WKLQEOFKEMRHKV-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	2.5866
PSA	70.91
MR	76.6537
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.98578
PM7_Total_Energy_ev	-3269.18445
PM7_Electronic_Energy_ev	-22080.75096
PM7_Dipole_Debye	2.51686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	271.78
PM7_COSMO_Volue_cubic_ang	310.06
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	8.4
PM7_Global_Hardness_ev	4.2
PM7_Global_Softness_ev	0.23809523809523808
PM7_Chemical_Potential_ev	-5.14
PM7_Electronigativity_ev	5.14
PM7_Back_Donation_Energy_ev	-1.05
PM7_Electrophilicity_ev	3.1451904761904763
OPENEYE_Name	4-(5-chloro-2-hydroxy-phenyl)-3-phenyl-1~{H}-1,2,4-triazol-5-one
SMILES	c1ccc(cc1)c2n[nH]c(=O)n2c3cc(ccc3O)Cl
Canonical_SMILES	Clc1ccc(c(c1)n1c(=O)[nH]nc1c1ccccc1)O
InChI	1/C14H10ClN3O2/c15-10-6-7-12(19)11(8-10)18-13(16-17-14(18)20)9-4-2-1-3-5-9/h1-8,19H,(H,17,20)/f/h17H
InChI_3D	1S/C14H10ClN3O2/c15-10-6-7-12(19)11(8-10)18-13(16-17-14(18)20)9-4-2-1-3-5-9/h1-8,19H,(H,17,20)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,12,10,11,13,14,20,15,16,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNNOOClHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9;;d13;s14s15;s10s13s14;s11;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;/rC:2.2066,-3.0449,0;1.2123,-3.1511,0;2.6171,-2.133,0;.6224,-2.3372,0;2.0273,-1.3191,0;-3.1773,-1.5096,0;-2.771,-2.429,0;-1.184,-1.7277,0;1.0269,-1.417,0;-1.5903,-.8082,0;-2.5849,-.7039,0;-1.7723,-2.5427,0;;-1.308,.9518,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-2.9891,.2108,0;-2.2592,1.2604,0;-1.3681,-3.4574,0;2.5,-3.4498,0;1.009,-3.6079,0;3.1145,-2.0821,0;.1252,-2.3903,0;2.2325,-.8631,0;-3.6743,-1.4552,0;-3.0672,-2.8318,0;-.6868,-1.7798,0;-.5015,2.0426,0;-3.4862,.2645,0;
Duplicates	CHEMBL100356_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100356_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100356_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100356_t1.sdf