CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106740_t1 (7146)

Formula C₁₆H₁₀ClN₃O

MW 295.73

InChIKey AXFIIVHPUHXMCS-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.5204

PSA 50.68

MR 84.2067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.78554

PM7_Total_Energy_ev -3219.70735

PM7_Electronic_Energy_ev -21405.84692

PM7_Dipole_Debye 5.13353

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 296.87

PM7_COSMO_Volue_cubic_ang 321.59

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 3.373598724656638

OPENEYE_Name 2-(4-chlorophenyl)-5~{H}-pyrazolo[3,4-c]quinolin-4-one

SMILES c1ccc2c(c1)c3cn(nc3c(=O)[nH]2)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)n1cc2c(n1)c(=O)[nH]c1c2cccc1

InChI 1/C16H10ClN3O/c17-10-5-7-11(8-6-10)20-9-13-12-3-1-2-4-14(12)18-16(21)15(13)19-20/h1-9H,(H,18,21)/f/h18H

InChI_3D 1S/C16H10ClN3O/c17-10-5-7-11(8-6-10)20-9-13-12-3-1-2-4-14(12)18-16(21)15(13)19-20/h1-9H,(H,18,21)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,15,14,10,11,12,13,16,21,17,18,19,20/E:(5,6)(7,8)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9s10;d4s10;s11;s5d6;s7d8;s13;s12s16;d13;s9s14s18;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;3.82,4.3305,0;5.3198,3.4582,0;4.3254,5.1994,0;5.8252,4.3271,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;5.3305,5.2021,0;3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;5.8333,6.0666,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;3.32,4.3314,0;5.5678,3.024,0;4.0755,5.6325,0;6.3252,4.324,0;2.4806,2.8702,0;2.6037,-.9989,0;

Duplicates CHEMBL106740_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106740_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106740_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106740_t1.sdf

Formula	C₁₆H₁₀ClN₃O
MW	295.73
InChIKey	AXFIIVHPUHXMCS-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.5204
PSA	50.68
MR	84.2067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.78554
PM7_Total_Energy_ev	-3219.70735
PM7_Electronic_Energy_ev	-21405.84692
PM7_Dipole_Debye	5.13353
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	296.87
PM7_COSMO_Volue_cubic_ang	321.59
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	3.373598724656638
OPENEYE_Name	2-(4-chlorophenyl)-5~{H}-pyrazolo[3,4-c]quinolin-4-one
SMILES	c1ccc2c(c1)c3cn(nc3c(=O)[nH]2)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)n1cc2c(n1)c(=O)[nH]c1c2cccc1
InChI	1/C16H10ClN3O/c17-10-5-7-11(8-6-10)20-9-13-12-3-1-2-4-14(12)18-16(21)15(13)19-20/h1-9H,(H,18,21)/f/h18H
InChI_3D	1S/C16H10ClN3O/c17-10-5-7-11(8-6-10)20-9-13-12-3-1-2-4-14(12)18-16(21)15(13)19-20/h1-9H,(H,18,21)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,15,14,10,11,12,13,16,21,17,18,19,20/E:(5,6)(7,8)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9s10;d4s10;s11;s5d6;s7d8;s13;s12s16;d13;s9s14s18;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;3.82,4.3305,0;5.3198,3.4582,0;4.3254,5.1994,0;5.8252,4.3271,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;5.3305,5.2021,0;3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;5.8333,6.0666,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;3.32,4.3314,0;5.5678,3.024,0;4.0755,5.6325,0;6.3252,4.324,0;2.4806,2.8702,0;2.6037,-.9989,0;
Duplicates	CHEMBL106740_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106740_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106740_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106740_t1.sdf