CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104177 (4320)

Formula C₂₂H₂₁FN₄

MW 360.43

InChIKey JDAANLOCFREMRX-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 5.8

logP 5.5304

PSA 42.74

MR 107.556

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.263

PM7_Total_Energy_ev -4194.66207

PM7_Electronic_Energy_ev -33195.60834

PM7_Dipole_Debye 3.62139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.999

PM7_LUMO_Energy_ev -1.219

PM7_COSMO_Area_square_ang 380.18

PM7_COSMO_Volue_cubic_ang 425.01

PM7_Electron_Affinity_ev 1.219

PM7_Ionization_Energy_ev 7.999

PM7_Energy_Gap_ev 6.78

PM7_Global_Hardness_ev 3.39

PM7_Global_Softness_ev 0.2949852507374631

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -0.8475

PM7_Electrophilicity_ev 3.1331682890855457

OPENEYE_Name ~{N}-cyclohexyl-2-(3-fluorophenyl)pyrazolo[3,4-c]quinolin-4-amine

SMILES c1ccc2c(c1)c3cn(nc3c(n2)NC4CCCCC4)c5cccc(c5)F

Canonical_SMILES Fc1cccc(c1)n1cc2c(n1)c(NC1CCCCC1)nc1c2cccc1

InChI 1/C22H21FN4/c23-15-7-6-10-17(13-15)27-14-19-18-11-4-5-12-20(18)25-22(21(19)26-27)24-16-8-2-1-3-9-16/h4-7,10-14,16H,1-3,8-9H2,(H,24,25)/f/h24H

InChI_3D 1S/C22H21FN4/c23-15-7-6-10-17(13-15)27-14-19-18-11-4-5-12-20(18)25-22(21(19)26-27)24-16-8-2-1-3-9-16/h4-7,10-14,16H,1-3,8-9H2,(H,24,25)

AuxInfo 1/1/N:17,18,19,1,2,3,7,20,21,6,4,5,8,9,15,22,14,10,11,12,13,16,27,26,23,24,25/E:(2,3)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d9s10;d5s10;s11;s6d8;d7s8;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:0,1.0056,0;;4.3228,5.1993,0;.8679,1.5134,0;.8679,-.4978,0;3.8238,4.3327,0;5.328,5.1976,0;5.325,3.4626,0;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;5.8342,4.3292,0;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;6.8342,4.3274,0;-.4337,1.2543,0;-.4327,-.2506,0;4.0729,5.6324,0;.8679,2.0134,0;.8677,-.9978,0;3.3238,4.3336,0;5.5775,5.6309,0;5.5729,3.0284,0;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 CHEMBL104177

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104177.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104177.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104177.sdf

Formula	C₂₂H₂₁FN₄
MW	360.43
InChIKey	JDAANLOCFREMRX-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	5.8
logP	5.5304
PSA	42.74
MR	107.556
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.263
PM7_Total_Energy_ev	-4194.66207
PM7_Electronic_Energy_ev	-33195.60834
PM7_Dipole_Debye	3.62139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.999
PM7_LUMO_Energy_ev	-1.219
PM7_COSMO_Area_square_ang	380.18
PM7_COSMO_Volue_cubic_ang	425.01
PM7_Electron_Affinity_ev	1.219
PM7_Ionization_Energy_ev	7.999
PM7_Energy_Gap_ev	6.78
PM7_Global_Hardness_ev	3.39
PM7_Global_Softness_ev	0.2949852507374631
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-0.8475
PM7_Electrophilicity_ev	3.1331682890855457
OPENEYE_Name	~{N}-cyclohexyl-2-(3-fluorophenyl)pyrazolo[3,4-c]quinolin-4-amine
SMILES	c1ccc2c(c1)c3cn(nc3c(n2)NC4CCCCC4)c5cccc(c5)F
Canonical_SMILES	Fc1cccc(c1)n1cc2c(n1)c(NC1CCCCC1)nc1c2cccc1
InChI	1/C22H21FN4/c23-15-7-6-10-17(13-15)27-14-19-18-11-4-5-12-20(18)25-22(21(19)26-27)24-16-8-2-1-3-9-16/h4-7,10-14,16H,1-3,8-9H2,(H,24,25)/f/h24H
InChI_3D	1S/C22H21FN4/c23-15-7-6-10-17(13-15)27-14-19-18-11-4-5-12-20(18)25-22(21(19)26-27)24-16-8-2-1-3-9-16/h4-7,10-14,16H,1-3,8-9H2,(H,24,25)
AuxInfo	1/1/N:17,18,19,1,2,3,7,20,21,6,4,5,8,9,15,22,14,10,11,12,13,16,27,26,23,24,25/E:(2,3)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d9s10;d5s10;s11;s6d8;d7s8;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:0,1.0056,0;;4.3228,5.1993,0;.8679,1.5134,0;.8679,-.4978,0;3.8238,4.3327,0;5.328,5.1976,0;5.325,3.4626,0;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;5.8342,4.3292,0;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;6.8342,4.3274,0;-.4337,1.2543,0;-.4327,-.2506,0;4.0729,5.6324,0;.8679,2.0134,0;.8677,-.9978,0;3.3238,4.3336,0;5.5775,5.6309,0;5.5729,3.0284,0;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	CHEMBL104177
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104177.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104177.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104177.sdf