CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100101_t1 (103)

Formula C₁₃H₇ClN₄O₂

MW 286.68

InChIKey GBYVBYNWLQCWMU-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 2.4842

PSA 76.19

MR 73.8257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.98842

PM7_Total_Energy_ev -3291.23514

PM7_Electronic_Energy_ev -20687.47496

PM7_Dipole_Debye 3.52285

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.408

PM7_LUMO_Energy_ev -1.455

PM7_COSMO_Area_square_ang 275.96

PM7_COSMO_Volue_cubic_ang 294.27

PM7_Electron_Affinity_ev 1.455

PM7_Ionization_Energy_ev 9.408

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -5.4315

PM7_Electronigativity_ev 5.4315

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 3.7094420030177293

OPENEYE_Name 9-chloro-2-(3-furyl)-6~{H}-[1,2,4]triazolo[1,5-c]quinazolin-5-one

SMILES c1cc(cc2c1[nH]c(=O)n3c2nc(n3)c4ccoc4)Cl

Canonical_SMILES Clc1ccc2c(c1)c1nc(nn1c(=O)[nH]2)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/h15H

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;s9s13;s12s13s15;s5s6;d13;s10;s1;s2;s3;s4;s5;s6;s16;/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;2.6037,-.9989,0;

Duplicates CHEMBL100101_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100101_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100101_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100101_t1.sdf

Formula	C₁₃H₇ClN₄O₂
MW	286.68
InChIKey	GBYVBYNWLQCWMU-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	2.4842
PSA	76.19
MR	73.8257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.98842
PM7_Total_Energy_ev	-3291.23514
PM7_Electronic_Energy_ev	-20687.47496
PM7_Dipole_Debye	3.52285
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.408
PM7_LUMO_Energy_ev	-1.455
PM7_COSMO_Area_square_ang	275.96
PM7_COSMO_Volue_cubic_ang	294.27
PM7_Electron_Affinity_ev	1.455
PM7_Ionization_Energy_ev	9.408
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-5.4315
PM7_Electronigativity_ev	5.4315
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	3.7094420030177293
OPENEYE_Name	9-chloro-2-(3-furyl)-6~{H}-[1,2,4]triazolo[1,5-c]quinazolin-5-one
SMILES	c1cc(cc2c1[nH]c(=O)n3c2nc(n3)c4ccoc4)Cl
Canonical_SMILES	Clc1ccc2c(c1)c1nc(nn1c(=O)[nH]2)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/h15H
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;s9s13;s12s13s15;s5s6;d13;s10;s1;s2;s3;s4;s5;s6;s16;/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;2.6037,-.9989,0;
Duplicates	CHEMBL100101_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100101_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100101_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100101_t1.sdf