CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107116 (7563)

Formula C₂₃H₁₈N₄

MW 350.42

InChIKey FDAGQFXWOKXHTR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

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 5.31

logP 5.2588

PSA 42.74

MR 110.164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.31129

PM7_Total_Energy_ev -3810.33367

PM7_Electronic_Energy_ev -30418.92854

PM7_Dipole_Debye 4.61637

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.916

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 382.95

PM7_COSMO_Volue_cubic_ang 420.54

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 7.916

PM7_Energy_Gap_ev 6.954

PM7_Global_Hardness_ev 3.477

PM7_Global_Softness_ev 0.2876042565429968

PM7_Chemical_Potential_ev -4.439

PM7_Electronigativity_ev 4.439

PM7_Back_Donation_Energy_ev -0.86925

PM7_Electrophilicity_ev 2.8335808167960885

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

SMILES c1ccc(cc1)CNc2c3c(cn(n3)c4ccccc4)c5ccccc5n2

Canonical_SMILES c1ccc(cc1)CNc1nc2ccccc2c2c1nn(c2)c1ccccc1

InChI 1/C23H18N4/c1-3-9-17(10-4-1)15-24-23-22-20(19-13-7-8-14-21(19)25-23)16-27(26-22)18-11-5-2-6-12-18/h1-14,16H,15H2,(H,24,25)/f/h24H

InChI_3D 1S/C23H18N4/c1-3-9-17(10-4-1)15-24-23-22-20(19-13-7-8-14-21(19)25-23)16-27(26-22)18-11-5-2-6-12-18/h1-14,16H,15H2,(H,24,25)

AuxInfo 1/1/N:1,2,4,5,7,8,3,6,10,11,13,14,9,12,23,15,18,21,16,17,19,20,22,27,24,25,26/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;s4;d5;s6;s7;d8;;d9;d15s16;d10s11;d12s16;s17;d13s14;s20;s18;s19d22;d20;s15s21s25;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s27;/rC:7.8134,1.5088,0;5.3306,5.2021,0;0,1.0056,0;7.8167,.5088,0;6.9487,2.0111,0;;5.8303,4.3359,0;4.3305,5.2083,0;.8679,1.5134,0;6.9463,.0059,0;6.0783,1.5082,0;.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;6.0727,.5031,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;3.4748,.0022,0;5.2069,.0028,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;8.2464,1.759,0;5.5819,5.6344,0;-.4337,1.2543,0;8.2501,.2596,0;6.9492,2.5111,0;-.4327,-.2506,0;6.3303,4.3351,0;4.0826,5.6424,0;.8679,2.0134,0;6.9479,-.4941,0;5.6459,1.7593,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;2.4806,2.8702,0;5.457,-.4302,0;4.9567,.4357,0;4.3412,-.9975,0;

Duplicates CHEMBL107116

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107116.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107116.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107116.sdf

Formula	C₂₃H₁₈N₄
MW	350.42
InChIKey	FDAGQFXWOKXHTR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
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	5.31
logP	5.2588
PSA	42.74
MR	110.164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.31129
PM7_Total_Energy_ev	-3810.33367
PM7_Electronic_Energy_ev	-30418.92854
PM7_Dipole_Debye	4.61637
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.916
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	382.95
PM7_COSMO_Volue_cubic_ang	420.54
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	7.916
PM7_Energy_Gap_ev	6.954
PM7_Global_Hardness_ev	3.477
PM7_Global_Softness_ev	0.2876042565429968
PM7_Chemical_Potential_ev	-4.439
PM7_Electronigativity_ev	4.439
PM7_Back_Donation_Energy_ev	-0.86925
PM7_Electrophilicity_ev	2.8335808167960885
OPENEYE_Name	~{N}-benzyl-2-phenyl-pyrazolo[3,4-c]quinolin-4-amine
SMILES	c1ccc(cc1)CNc2c3c(cn(n3)c4ccccc4)c5ccccc5n2
Canonical_SMILES	c1ccc(cc1)CNc1nc2ccccc2c2c1nn(c2)c1ccccc1
InChI	1/C23H18N4/c1-3-9-17(10-4-1)15-24-23-22-20(19-13-7-8-14-21(19)25-23)16-27(26-22)18-11-5-2-6-12-18/h1-14,16H,15H2,(H,24,25)/f/h24H
InChI_3D	1S/C23H18N4/c1-3-9-17(10-4-1)15-24-23-22-20(19-13-7-8-14-21(19)25-23)16-27(26-22)18-11-5-2-6-12-18/h1-14,16H,15H2,(H,24,25)
AuxInfo	1/1/N:1,2,4,5,7,8,3,6,10,11,13,14,9,12,23,15,18,21,16,17,19,20,22,27,24,25,26/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;s4;d5;s6;s7;d8;;d9;d15s16;d10s11;d12s16;s17;d13s14;s20;s18;s19d22;d20;s15s21s25;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s27;/rC:7.8134,1.5088,0;5.3306,5.2021,0;0,1.0056,0;7.8167,.5088,0;6.9487,2.0111,0;;5.8303,4.3359,0;4.3305,5.2083,0;.8679,1.5134,0;6.9463,.0059,0;6.0783,1.5082,0;.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;6.0727,.5031,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;3.4748,.0022,0;5.2069,.0028,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;8.2464,1.759,0;5.5819,5.6344,0;-.4337,1.2543,0;8.2501,.2596,0;6.9492,2.5111,0;-.4327,-.2506,0;6.3303,4.3351,0;4.0826,5.6424,0;.8679,2.0134,0;6.9479,-.4941,0;5.6459,1.7593,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;2.4806,2.8702,0;5.457,-.4302,0;4.9567,.4357,0;4.3412,-.9975,0;
Duplicates	CHEMBL107116
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107116.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107116.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107116.sdf