CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194327 (2536934)

Formula C₁₃H₇ClN₄O

MW 270.68

InChIKey GPZGPWXWESOWQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 3.1909

PSA 56.22

MR 71

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.26089

PM7_Total_Energy_ev -2995.09086

PM7_Electronic_Energy_ev -18518.68705

PM7_Dipole_Debye 0.87357

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev -1.55

PM7_COSMO_Area_square_ang 268.74

PM7_COSMO_Volue_cubic_ang 282.94

PM7_Electron_Affinity_ev 1.55

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -5.417

PM7_Electronigativity_ev 5.417

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 3.794141324023791

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

SMILES c1cc(oc1)c2nc3c4cc(ccc4ncn3n2)Cl

Canonical_SMILES Clc1ccc2c(c1)c1nc(nn1cn2)c1ccco1

InChI 1/C13H7ClN4O/c14-8-3-4-10-9(6-8)13-16-12(11-2-1-5-19-11)17-18(13)7-15-10/h1-7H

InChI_3D 1S/C13H7ClN4O/c14-8-3-4-10-9(6-8)13-16-12(11-2-1-5-19-11)17-18(13)7-15-10/h1-7H

AuxInfo 1/0/N:1,4,3,2,6,5,13,9,7,8,10,11,12,19,16,14,15,17,18/rA:26nCCCCCCCCCCCCCNNNNOClHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s10;s7;;s11d12;d11;s8d13;s12s13s15;s6s10;s9;s1;s2;s3;s4;s5;s6;s13;/rC:4.6617,5.0498,0;.8679,-.4978,0;;3.9163,4.381,0;.8679,1.5134,0;5.5255,4.546,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;4.3198,3.4643,0;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;5.3191,3.5671,0;-.8675,1.5031,0;4.611,5.5472,0;.8677,-.9978,0;-.4327,-.2506,0;3.4275,4.4864,0;.8679,2.0134,0;5.9825,4.7487,0;3.9079,-.2477,0;

Duplicates CHEMBL5194327

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194327.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194327.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194327.sdf

Formula	C₁₃H₇ClN₄O
MW	270.68
InChIKey	GPZGPWXWESOWQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	3.1909
PSA	56.22
MR	71
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.26089
PM7_Total_Energy_ev	-2995.09086
PM7_Electronic_Energy_ev	-18518.68705
PM7_Dipole_Debye	0.87357
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	-1.55
PM7_COSMO_Area_square_ang	268.74
PM7_COSMO_Volue_cubic_ang	282.94
PM7_Electron_Affinity_ev	1.55
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-5.417
PM7_Electronigativity_ev	5.417
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	3.794141324023791
OPENEYE_Name	9-chloro-2-(2-furyl)-[1,2,4]triazolo[1,5-c]quinazoline
SMILES	c1cc(oc1)c2nc3c4cc(ccc4ncn3n2)Cl
Canonical_SMILES	Clc1ccc2c(c1)c1nc(nn1cn2)c1ccco1
InChI	1/C13H7ClN4O/c14-8-3-4-10-9(6-8)13-16-12(11-2-1-5-19-11)17-18(13)7-15-10/h1-7H
InChI_3D	1S/C13H7ClN4O/c14-8-3-4-10-9(6-8)13-16-12(11-2-1-5-19-11)17-18(13)7-15-10/h1-7H
AuxInfo	1/0/N:1,4,3,2,6,5,13,9,7,8,10,11,12,19,16,14,15,17,18/rA:26nCCCCCCCCCCCCCNNNNOClHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s10;s7;;s11d12;d11;s8d13;s12s13s15;s6s10;s9;s1;s2;s3;s4;s5;s6;s13;/rC:4.6617,5.0498,0;.8679,-.4978,0;;3.9163,4.381,0;.8679,1.5134,0;5.5255,4.546,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;4.3198,3.4643,0;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;5.3191,3.5671,0;-.8675,1.5031,0;4.611,5.5472,0;.8677,-.9978,0;-.4327,-.2506,0;3.4275,4.4864,0;.8679,2.0134,0;5.9825,4.7487,0;3.9079,-.2477,0;
Duplicates	CHEMBL5194327
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194327.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194327.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194327.sdf