CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104115 (4256)

Formula C₂₂H₂₂N₄

MW 342.44

InChIKey WNXQEGFQSVSQOB-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

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 5.66

logP 5.3913

PSA 42.74

MR 107.598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.22037

PM7_Total_Energy_ev -3742.49091

PM7_Electronic_Energy_ev -30907.4529

PM7_Dipole_Debye 4.37328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.901

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 373.22

PM7_COSMO_Volue_cubic_ang 416.57

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 7.901

PM7_Energy_Gap_ev 6.937

PM7_Global_Hardness_ev 3.4685

PM7_Global_Softness_ev 0.2883090673201672

PM7_Chemical_Potential_ev -4.4325

PM7_Electronigativity_ev 4.4325

PM7_Back_Donation_Energy_ev -0.867125

PM7_Electrophilicity_ev 2.832212231512181

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

SMILES c1ccc(cc1)n2cc3c4ccccc4nc(c3n2)NC5CCCCC5

Canonical_SMILES C1CCC(CC1)Nc1nc2ccccc2c2c1nn(c2)c1ccccc1

InChI 1/C22H22N4/c1-3-9-16(10-4-1)23-22-21-19(18-13-7-8-14-20(18)24-22)15-26(25-21)17-11-5-2-6-12-17/h2,5-8,11-16H,1,3-4,9-10H2,(H,23,24)/f/h23H

InChI_3D 1S/C22H22N4/c1-3-9-16(10-4-1)23-22-21-19(18-13-7-8-14-20(18)24-22)15-26(25-21)17-11-5-2-6-12-17/h2,5-8,11-16H,1,3-4,9-10H2,(H,23,24)

AuxInfo 1/1/N:17,1,18,19,4,5,2,3,20,21,8,9,6,7,10,22,15,11,12,13,14,16,26,23,24,25/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;s12;d8s9;s14;;s17;s17;s18;s19;s20s21;s13d16;d14;s10s15s24;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;/rC:5.3306,5.2021,0;0,1.0056,0;;5.8303,4.3359,0;4.3305,5.2083,0;.8679,1.5134,0;.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;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;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;5.5819,5.6344,0;-.4337,1.2543,0;-.4327,-.2506,0;6.3303,4.3351,0;4.0826,5.6424,0;.8679,2.0134,0;.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;4.3412,-.9975,0;

Duplicates CHEMBL104115

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104115.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104115.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104115.sdf

Formula	C₂₂H₂₂N₄
MW	342.44
InChIKey	WNXQEGFQSVSQOB-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
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	5.66
logP	5.3913
PSA	42.74
MR	107.598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.22037
PM7_Total_Energy_ev	-3742.49091
PM7_Electronic_Energy_ev	-30907.4529
PM7_Dipole_Debye	4.37328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.901
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	373.22
PM7_COSMO_Volue_cubic_ang	416.57
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	7.901
PM7_Energy_Gap_ev	6.937
PM7_Global_Hardness_ev	3.4685
PM7_Global_Softness_ev	0.2883090673201672
PM7_Chemical_Potential_ev	-4.4325
PM7_Electronigativity_ev	4.4325
PM7_Back_Donation_Energy_ev	-0.867125
PM7_Electrophilicity_ev	2.832212231512181
OPENEYE_Name	~{N}-cyclohexyl-2-phenyl-pyrazolo[3,4-c]quinolin-4-amine
SMILES	c1ccc(cc1)n2cc3c4ccccc4nc(c3n2)NC5CCCCC5
Canonical_SMILES	C1CCC(CC1)Nc1nc2ccccc2c2c1nn(c2)c1ccccc1
InChI	1/C22H22N4/c1-3-9-16(10-4-1)23-22-21-19(18-13-7-8-14-20(18)24-22)15-26(25-21)17-11-5-2-6-12-17/h2,5-8,11-16H,1,3-4,9-10H2,(H,23,24)/f/h23H
InChI_3D	1S/C22H22N4/c1-3-9-16(10-4-1)23-22-21-19(18-13-7-8-14-20(18)24-22)15-26(25-21)17-11-5-2-6-12-17/h2,5-8,11-16H,1,3-4,9-10H2,(H,23,24)
AuxInfo	1/1/N:17,1,18,19,4,5,2,3,20,21,8,9,6,7,10,22,15,11,12,13,14,16,26,23,24,25/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;s12;d8s9;s14;;s17;s17;s18;s19;s20s21;s13d16;d14;s10s15s24;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;/rC:5.3306,5.2021,0;0,1.0056,0;;5.8303,4.3359,0;4.3305,5.2083,0;.8679,1.5134,0;.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;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;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;5.5819,5.6344,0;-.4337,1.2543,0;-.4327,-.2506,0;6.3303,4.3351,0;4.0826,5.6424,0;.8679,2.0134,0;.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;4.3412,-.9975,0;
Duplicates	CHEMBL104115
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104115.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104115.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104115.sdf