CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106906 (7331)

Formula C₂₃H₂₄N₄

MW 356.47

InChIKey RBVLORZGYJPWJV-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 55

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 5.96

logP 5.6997

PSA 42.74

MR 112.564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.58783

PM7_Total_Energy_ev -3892.64369

PM7_Electronic_Energy_ev -32798.32982

PM7_Dipole_Debye 5.20923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.862

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 391.65

PM7_COSMO_Volue_cubic_ang 437.52

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 7.862

PM7_Energy_Gap_ev 6.985

PM7_Global_Hardness_ev 3.4925

PM7_Global_Softness_ev 0.2863278453829635

PM7_Chemical_Potential_ev -4.3695

PM7_Electronigativity_ev 4.3695

PM7_Back_Donation_Energy_ev -0.873125

PM7_Electrophilicity_ev 2.7333615246957765

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

SMILES c1ccc2c(c1)c3cn(nc3c(n2)NC4CCCCC4)c5ccc(cc5)C

Canonical_SMILES Cc1ccc(cc1)n1nc2c(c1)c1ccccc1nc2NC1CCCCC1

InChI 1/C23H24N4/c1-16-11-13-18(14-12-16)27-15-20-19-9-5-6-10-21(19)25-23(22(20)26-27)24-17-7-3-2-4-8-17/h5-6,9-15,17H,2-4,7-8H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H24N4/c1-16-11-13-18(14-12-16)27-15-20-19-9-5-6-10-21(19)25-23(22(20)26-27)24-17-7-3-2-4-8-17/h5-6,9-15,17H,2-4,7-8H2,1H3,(H,24,25)

AuxInfo 1/1/N:23,17,18,19,1,2,20,21,3,6,4,5,7,8,9,12,22,15,10,11,13,14,16,27,24,25,26/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s4d5;d6s10;s11;s7d8;s14;;s17;s17;s18;s19;s20s21;s12;s13d16;d14;s9s15s25;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s27;/rC:0,1.0056,0;;.8679,1.5134,0;5.8303,4.3359,0;4.3305,5.2083,0;.8679,-.4978,0;5.3249,3.467,0;3.8251,4.3393,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;5.3306,5.2021,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;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;5.8333,6.0666,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;6.3303,4.3351,0;4.0826,5.6424,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;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;5.4011,6.3179,0;6.2655,5.8152,0;6.0847,6.4988,0;4.3412,-.9975,0;

Duplicates CHEMBL106906

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106906.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106906.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106906.sdf

Formula	C₂₃H₂₄N₄
MW	356.47
InChIKey	RBVLORZGYJPWJV-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	55
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	5.96
logP	5.6997
PSA	42.74
MR	112.564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.58783
PM7_Total_Energy_ev	-3892.64369
PM7_Electronic_Energy_ev	-32798.32982
PM7_Dipole_Debye	5.20923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.862
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	391.65
PM7_COSMO_Volue_cubic_ang	437.52
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	7.862
PM7_Energy_Gap_ev	6.985
PM7_Global_Hardness_ev	3.4925
PM7_Global_Softness_ev	0.2863278453829635
PM7_Chemical_Potential_ev	-4.3695
PM7_Electronigativity_ev	4.3695
PM7_Back_Donation_Energy_ev	-0.873125
PM7_Electrophilicity_ev	2.7333615246957765
OPENEYE_Name	~{N}-cyclohexyl-2-(p-tolyl)pyrazolo[3,4-c]quinolin-4-amine
SMILES	c1ccc2c(c1)c3cn(nc3c(n2)NC4CCCCC4)c5ccc(cc5)C
Canonical_SMILES	Cc1ccc(cc1)n1nc2c(c1)c1ccccc1nc2NC1CCCCC1
InChI	1/C23H24N4/c1-16-11-13-18(14-12-16)27-15-20-19-9-5-6-10-21(19)25-23(22(20)26-27)24-17-7-3-2-4-8-17/h5-6,9-15,17H,2-4,7-8H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H24N4/c1-16-11-13-18(14-12-16)27-15-20-19-9-5-6-10-21(19)25-23(22(20)26-27)24-17-7-3-2-4-8-17/h5-6,9-15,17H,2-4,7-8H2,1H3,(H,24,25)
AuxInfo	1/1/N:23,17,18,19,1,2,20,21,3,6,4,5,7,8,9,12,22,15,10,11,13,14,16,27,24,25,26/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s4d5;d6s10;s11;s7d8;s14;;s17;s17;s18;s19;s20s21;s12;s13d16;d14;s9s15s25;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s27;/rC:0,1.0056,0;;.8679,1.5134,0;5.8303,4.3359,0;4.3305,5.2083,0;.8679,-.4978,0;5.3249,3.467,0;3.8251,4.3393,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;5.3306,5.2021,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;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;5.8333,6.0666,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;6.3303,4.3351,0;4.0826,5.6424,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;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;5.4011,6.3179,0;6.2655,5.8152,0;6.0847,6.4988,0;4.3412,-.9975,0;
Duplicates	CHEMBL106906
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106906.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106906.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106906.sdf