CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107414 (7909)

Formula C₂₂H₂₂N₄

MW 342.44

InChIKey IYHWVIKQMKGZOE-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 5.46

logP 5.3096

PSA 42.74

MR 107.757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.29906

PM7_Total_Energy_ev -3742.52674

PM7_Electronic_Energy_ev -31034.93676

PM7_Dipole_Debye 4.98487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.861

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 376.68

PM7_COSMO_Volue_cubic_ang 423.88

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 7.861

PM7_Energy_Gap_ev 6.959

PM7_Global_Hardness_ev 3.4795

PM7_Global_Softness_ev 0.28739761459979885

PM7_Chemical_Potential_ev -4.3815

PM7_Electronigativity_ev 4.3815

PM7_Back_Donation_Energy_ev -0.869875

PM7_Electrophilicity_ev 2.7586639244144275

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

SMILES c1ccc2c(c1)c3cn(nc3c(n2)NC4CCCC4)c5cccc(c5)C

Canonical_SMILES Cc1cccc(c1)n1nc2c(c1)c1ccccc1nc2NC1CCCC1

InChI 1/C22H22N4/c1-15-7-6-10-17(13-15)26-14-19-18-11-4-5-12-20(18)24-22(21(19)25-26)23-16-8-2-3-9-16/h4-7,10-14,16H,2-3,8-9H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H22N4/c1-15-7-6-10-17(13-15)26-14-19-18-11-4-5-12-20(18)24-22(21(19)25-26)23-16-8-2-3-9-16/h4-7,10-14,16H,2-3,8-9H2,1H3,(H,23,24)

AuxInfo 1/1/N:22,17,18,1,2,3,5,19,20,7,4,6,8,9,12,21,15,10,11,13,14,16,26,23,24,25/E:(2,3)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d4;d9s10;s5d8;d6s10;s11;d7s8;s14;;s17;s17;s18;s19s20;s12;s13d16;d14;s9s15s24;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s26;/rC:0,1.0056,0;;5.8303,4.3359,0;.8679,1.5134,0;5.3306,5.2021,0;.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;4.3305,5.2083,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;3.4748,.0022,0;7.2573,-.4306,0;7.4668,.5488,0;6.2614,-.5363,0;6.5966,1.0505,0;5.8562,.378,0;3.8346,6.0766,0;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;6.3303,4.3351,0;.8679,2.0134,0;5.5819,5.6344,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;2.4806,2.8702,0;7.7545,-.4832,0;7.2574,-.9306,0;7.6702,1.0056,0;7.9422,.394,0;6.3654,-1.0253,0;5.7858,-.6904,0;6.224,1.3839,0;6.8898,1.4556,0;5.5614,.7818,0;3.4004,5.8286,0;4.2687,6.3246,0;3.5866,6.5108,0;4.3412,-.9975,0;

Duplicates CHEMBL107414

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107414.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107414.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107414.sdf

Formula	C₂₂H₂₂N₄
MW	342.44
InChIKey	IYHWVIKQMKGZOE-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	5.46
logP	5.3096
PSA	42.74
MR	107.757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.29906
PM7_Total_Energy_ev	-3742.52674
PM7_Electronic_Energy_ev	-31034.93676
PM7_Dipole_Debye	4.98487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.861
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	376.68
PM7_COSMO_Volue_cubic_ang	423.88
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	7.861
PM7_Energy_Gap_ev	6.959
PM7_Global_Hardness_ev	3.4795
PM7_Global_Softness_ev	0.28739761459979885
PM7_Chemical_Potential_ev	-4.3815
PM7_Electronigativity_ev	4.3815
PM7_Back_Donation_Energy_ev	-0.869875
PM7_Electrophilicity_ev	2.7586639244144275
OPENEYE_Name	~{N}-cyclopentyl-2-(m-tolyl)pyrazolo[3,4-c]quinolin-4-amine
SMILES	c1ccc2c(c1)c3cn(nc3c(n2)NC4CCCC4)c5cccc(c5)C
Canonical_SMILES	Cc1cccc(c1)n1nc2c(c1)c1ccccc1nc2NC1CCCC1
InChI	1/C22H22N4/c1-15-7-6-10-17(13-15)26-14-19-18-11-4-5-12-20(18)24-22(21(19)25-26)23-16-8-2-3-9-16/h4-7,10-14,16H,2-3,8-9H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H22N4/c1-15-7-6-10-17(13-15)26-14-19-18-11-4-5-12-20(18)24-22(21(19)25-26)23-16-8-2-3-9-16/h4-7,10-14,16H,2-3,8-9H2,1H3,(H,23,24)
AuxInfo	1/1/N:22,17,18,1,2,3,5,19,20,7,4,6,8,9,12,21,15,10,11,13,14,16,26,23,24,25/E:(2,3)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d4;d9s10;s5d8;d6s10;s11;d7s8;s14;;s17;s17;s18;s19s20;s12;s13d16;d14;s9s15s24;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s26;/rC:0,1.0056,0;;5.8303,4.3359,0;.8679,1.5134,0;5.3306,5.2021,0;.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;4.3305,5.2083,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;3.4748,.0022,0;7.2573,-.4306,0;7.4668,.5488,0;6.2614,-.5363,0;6.5966,1.0505,0;5.8562,.378,0;3.8346,6.0766,0;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;6.3303,4.3351,0;.8679,2.0134,0;5.5819,5.6344,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;2.4806,2.8702,0;7.7545,-.4832,0;7.2574,-.9306,0;7.6702,1.0056,0;7.9422,.394,0;6.3654,-1.0253,0;5.7858,-.6904,0;6.224,1.3839,0;6.8898,1.4556,0;5.5614,.7818,0;3.4004,5.8286,0;4.2687,6.3246,0;3.5866,6.5108,0;4.3412,-.9975,0;
Duplicates	CHEMBL107414
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107414.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107414.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107414.sdf