CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100101_t0 (102)

Formula C₁₃H₇ClN₄O₂

MW 286.68

InChIKey GBYVBYNWLQCWMU-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.8965

PSA 76.45

MR 73.023

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.35471

PM7_Total_Energy_ev -3290.61263

PM7_Electronic_Energy_ev -20664.0953

PM7_Dipole_Debye 1.59618

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 275.92

PM7_COSMO_Volue_cubic_ang 293.55

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -5.4025

PM7_Electronigativity_ev 5.4025

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 3.6082341760415377

OPENEYE_Name 9-chloro-2-(3-furyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-ol

SMILES c1cc(cc2c1nc(n3c2nc(n3)c4ccoc4)O)Cl

Canonical_SMILES Clc1ccc2c(c1)c1nc(nn1c(n2)O)c1cocc1

InChI 1/C13H7ClN4O2/c14-8-1-2-10-9(5-8)12-16-11(7-3-4-20-6-7)17-18(12)13(19)15-10/h1-6H,(H,15,19)/f/h19H

InChI_3D 1S/C13H7ClN4O2/c14-8-1-2-10-9(5-8)12-16-11(7-3-4-20-6-7)17-18(12)13(19)15-10/h1-6H,(H,15,19)

AuxInfo 1/1/N:2,1,3,5,4,6,7,10,8,9,11,12,13,20,16,14,15,17,19,18/F:m/rA:27nCCCCCCCCCCCCCNNNNOOClHHHHHHH/rB:d1;;;d3;;s3d6;s4;s1d8;s2d4;s7;s8;;s11d12;d11;s9d13;s12s13s15;s5s6;s13;s10;s1;s2;s3;s4;s5;s6;s19;/rC:.8679,-.4978,0;;3.9143,4.38,0;.8679,1.5134,0;4.6604,5.0457,0;5.3163,3.5646,0;4.3198,3.4643,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;3.4726,1.0054,0;5.5275,4.5467,0;4.341,-.4975,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;3.4255,4.4856,0;.8679,2.0134,0;4.609,5.543,0;5.6496,3.1919,0;4.7739,-.2474,0;

Duplicates CHEMBL100101_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100101_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100101_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100101_t0.sdf

Formula	C₁₃H₇ClN₄O₂
MW	286.68
InChIKey	GBYVBYNWLQCWMU-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.8965
PSA	76.45
MR	73.023
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.35471
PM7_Total_Energy_ev	-3290.61263
PM7_Electronic_Energy_ev	-20664.0953
PM7_Dipole_Debye	1.59618
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	275.92
PM7_COSMO_Volue_cubic_ang	293.55
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-5.4025
PM7_Electronigativity_ev	5.4025
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	3.6082341760415377
OPENEYE_Name	9-chloro-2-(3-furyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-ol
SMILES	c1cc(cc2c1nc(n3c2nc(n3)c4ccoc4)O)Cl
Canonical_SMILES	Clc1ccc2c(c1)c1nc(nn1c(n2)O)c1cocc1
InChI	1/C13H7ClN4O2/c14-8-1-2-10-9(5-8)12-16-11(7-3-4-20-6-7)17-18(12)13(19)15-10/h1-6H,(H,15,19)/f/h19H
InChI_3D	1S/C13H7ClN4O2/c14-8-1-2-10-9(5-8)12-16-11(7-3-4-20-6-7)17-18(12)13(19)15-10/h1-6H,(H,15,19)
AuxInfo	1/1/N:2,1,3,5,4,6,7,10,8,9,11,12,13,20,16,14,15,17,19,18/F:m/rA:27nCCCCCCCCCCCCCNNNNOOClHHHHHHH/rB:d1;;;d3;;s3d6;s4;s1d8;s2d4;s7;s8;;s11d12;d11;s9d13;s12s13s15;s5s6;s13;s10;s1;s2;s3;s4;s5;s6;s19;/rC:.8679,-.4978,0;;3.9143,4.38,0;.8679,1.5134,0;4.6604,5.0457,0;5.3163,3.5646,0;4.3198,3.4643,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;3.4726,1.0054,0;5.5275,4.5467,0;4.341,-.4975,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;3.4255,4.4856,0;.8679,2.0134,0;4.609,5.543,0;5.6496,3.1919,0;4.7739,-.2474,0;
Duplicates	CHEMBL100101_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100101_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100101_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100101_t0.sdf