CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104425 (4597)

Formula C₂₂H₂₁ClN₄

MW 376.89

InChIKey JQFIOCXMMMPKNZ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

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 1

XLogP3 0

XLogP 6.28

logP 6.0447

PSA 42.74

MR 112.608

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.48024

PM7_Total_Energy_ev -3996.05546

PM7_Electronic_Energy_ev -32903.57256

PM7_Dipole_Debye 6.05538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.07

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 392.76

PM7_COSMO_Volue_cubic_ang 439.54

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 8.07

PM7_Energy_Gap_ev 6.955

PM7_Global_Hardness_ev 3.4775

PM7_Global_Softness_ev 0.2875629043853343

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -0.869375

PM7_Electrophilicity_ev 3.0325026959022288

OPENEYE_Name 8-chloro-~{N}-cyclohexyl-2-phenyl-pyrazolo[3,4-c]quinolin-4-amine

SMILES c1ccc(cc1)n2cc3c4cc(ccc4nc(c3n2)NC5CCCCC5)Cl

Canonical_SMILES Clc1ccc2c(c1)c1cn(nc1c(n2)NC1CCCCC1)c1ccccc1

InChI 1/C22H21ClN4/c23-15-11-12-20-18(13-15)19-14-27(17-9-5-2-6-10-17)26-21(19)22(25-20)24-16-7-3-1-4-8-16/h2,5-6,9-14,16H,1,3-4,7-8H2,(H,24,25)/f/h24H

InChI_3D 1S/C22H21ClN4/c23-15-11-12-20-18(13-15)19-14-27(17-9-5-2-6-10-17)26-21(19)22(25-20)24-16-7-3-1-4-8-16/h2,5-6,9-14,16H,1,3-4,7-8H2,(H,24,25)

AuxInfo 1/1/N:17,1,18,19,2,3,20,21,5,6,7,4,8,9,15,22,14,10,11,12,13,16,27,26,23,24,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;d9s10;s4d10;s11;d5s6;s7d8;s13;;s17;s17;s18;s19;s20s21;s12d16;d13;s9s14s24;s16s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;/rC:5.3306,5.2021,0;5.8303,4.3359,0;4.3305,5.2083,0;.8679,-.4978,0;5.3249,3.467,0;3.8252,4.3393,0;;.8679,1.5134,0;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;0,1.0056,0;3.4748,.0022,0;7.8355,.0257,0;7.1937,-.7412,0;7.4978,.9669,0;6.2041,-.5651,0;6.5081,1.1431,0;5.8562,.378,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;-.8675,1.5031,0;5.5819,5.6344,0;6.3303,4.3351,0;4.0826,5.6424,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;-.4327,-.2506,0;.8679,2.0134,0;2.4806,2.8702,0;8.2692,.2745,0;8.1567,-.3576,0;7.6268,-.9911,0;7.0224,-1.211,0;7.4991,1.4669,0;7.9905,1.052,0;6.2042,-1.0651,0;5.7118,-.653,0;6.0765,1.3955,0;6.6808,1.6123,0;5.5362,.7622,0;4.3412,-.9975,0;

Duplicates CHEMBL104425

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104425.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104425.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104425.sdf

Formula	C₂₂H₂₁ClN₄
MW	376.89
InChIKey	JQFIOCXMMMPKNZ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
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	1
XLogP3	0
XLogP	6.28
logP	6.0447
PSA	42.74
MR	112.608
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.48024
PM7_Total_Energy_ev	-3996.05546
PM7_Electronic_Energy_ev	-32903.57256
PM7_Dipole_Debye	6.05538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.07
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	392.76
PM7_COSMO_Volue_cubic_ang	439.54
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	8.07
PM7_Energy_Gap_ev	6.955
PM7_Global_Hardness_ev	3.4775
PM7_Global_Softness_ev	0.2875629043853343
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-0.869375
PM7_Electrophilicity_ev	3.0325026959022288
OPENEYE_Name	8-chloro-~{N}-cyclohexyl-2-phenyl-pyrazolo[3,4-c]quinolin-4-amine
SMILES	c1ccc(cc1)n2cc3c4cc(ccc4nc(c3n2)NC5CCCCC5)Cl
Canonical_SMILES	Clc1ccc2c(c1)c1cn(nc1c(n2)NC1CCCCC1)c1ccccc1
InChI	1/C22H21ClN4/c23-15-11-12-20-18(13-15)19-14-27(17-9-5-2-6-10-17)26-21(19)22(25-20)24-16-7-3-1-4-8-16/h2,5-6,9-14,16H,1,3-4,7-8H2,(H,24,25)/f/h24H
InChI_3D	1S/C22H21ClN4/c23-15-11-12-20-18(13-15)19-14-27(17-9-5-2-6-10-17)26-21(19)22(25-20)24-16-7-3-1-4-8-16/h2,5-6,9-14,16H,1,3-4,7-8H2,(H,24,25)
AuxInfo	1/1/N:17,1,18,19,2,3,20,21,5,6,7,4,8,9,15,22,14,10,11,12,13,16,27,26,23,24,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;d9s10;s4d10;s11;d5s6;s7d8;s13;;s17;s17;s18;s19;s20s21;s12d16;d13;s9s14s24;s16s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;/rC:5.3306,5.2021,0;5.8303,4.3359,0;4.3305,5.2083,0;.8679,-.4978,0;5.3249,3.467,0;3.8252,4.3393,0;;.8679,1.5134,0;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;0,1.0056,0;3.4748,.0022,0;7.8355,.0257,0;7.1937,-.7412,0;7.4978,.9669,0;6.2041,-.5651,0;6.5081,1.1431,0;5.8562,.378,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;-.8675,1.5031,0;5.5819,5.6344,0;6.3303,4.3351,0;4.0826,5.6424,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;-.4327,-.2506,0;.8679,2.0134,0;2.4806,2.8702,0;8.2692,.2745,0;8.1567,-.3576,0;7.6268,-.9911,0;7.0224,-1.211,0;7.4991,1.4669,0;7.9905,1.052,0;6.2042,-1.0651,0;5.7118,-.653,0;6.0765,1.3955,0;6.6808,1.6123,0;5.5362,.7622,0;4.3412,-.9975,0;
Duplicates	CHEMBL104425
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104425.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104425.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104425.sdf