CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107637 (8162)

Formula C₁₇H₁₄N₄

MW 274.32

InChIKey AHOSTJOZMPTPLO-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 4.0455

PSA 56.73

MR 85.7414

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.44968

PM7_Total_Energy_ev -3019.97188

PM7_Electronic_Energy_ev -21729.93538

PM7_Dipole_Debye 4.92716

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.086

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 295.15

PM7_COSMO_Volue_cubic_ang 324.85

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 8.086

PM7_Energy_Gap_ev 7.119

PM7_Global_Hardness_ev 3.5595

PM7_Global_Softness_ev 0.2809383340356792

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -0.889875

PM7_Electrophilicity_ev 2.8781011729175447

OPENEYE_Name 2-(o-tolyl)pyrazolo[3,4-c]quinolin-4-amine

SMILES c1ccc2c(c1)c3cn(nc3c(n2)N)c4ccccc4C

Canonical_SMILES Nc1nc2ccccc2c2c1nn(c2)c1ccccc1C

InChI 1/C17H14N4/c1-11-6-2-5-9-15(11)21-10-13-12-7-3-4-8-14(12)19-17(18)16(13)20-21/h2-10H,1H3,(H2,18,19)/f/h18H2

InChI_3D 1S/C17H14N4/c1-11-6-2-5-9-15(11)21-10-13-12-7-3-4-8-14(12)19-17(18)16(13)20-21/h2-10H,1H3,(H2,18,19)

AuxInfo 1/1/N:17,2,1,3,4,6,5,7,8,9,12,10,11,13,15,14,16,21,18,19,20/F:m/rA:35nCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d9s10;d6;d7s10;s11;d8s12;s14;s12;s13d16;d14;s9s15s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s21;s21;/rC:0,1.0056,0;5.3305,5.2021,0;;4.3305,5.2083,0;.8679,1.5134,0;5.8303,4.3359,0;.8679,-.4978,0;3.8251,4.3393,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;5.3249,3.467,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;3.4748,.0022,0;5.8247,2.6009,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;-.4337,1.2543,0;5.5819,5.6344,0;-.4327,-.2506,0;4.0826,5.6424,0;.8679,2.0134,0;6.3303,4.3351,0;.8677,-.9978,0;3.3252,4.3424,0;2.4806,2.8702,0;5.3916,2.351,0;6.0746,2.1678,0;6.2578,2.8508,0;4.7739,-.2474,0;4.3412,-.9975,0;

Duplicates CHEMBL107637

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107637.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107637.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107637.sdf

Formula	C₁₇H₁₄N₄
MW	274.32
InChIKey	AHOSTJOZMPTPLO-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	4.0455
PSA	56.73
MR	85.7414
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.44968
PM7_Total_Energy_ev	-3019.97188
PM7_Electronic_Energy_ev	-21729.93538
PM7_Dipole_Debye	4.92716
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.086
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	295.15
PM7_COSMO_Volue_cubic_ang	324.85
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	8.086
PM7_Energy_Gap_ev	7.119
PM7_Global_Hardness_ev	3.5595
PM7_Global_Softness_ev	0.2809383340356792
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-0.889875
PM7_Electrophilicity_ev	2.8781011729175447
OPENEYE_Name	2-(o-tolyl)pyrazolo[3,4-c]quinolin-4-amine
SMILES	c1ccc2c(c1)c3cn(nc3c(n2)N)c4ccccc4C
Canonical_SMILES	Nc1nc2ccccc2c2c1nn(c2)c1ccccc1C
InChI	1/C17H14N4/c1-11-6-2-5-9-15(11)21-10-13-12-7-3-4-8-14(12)19-17(18)16(13)20-21/h2-10H,1H3,(H2,18,19)/f/h18H2
InChI_3D	1S/C17H14N4/c1-11-6-2-5-9-15(11)21-10-13-12-7-3-4-8-14(12)19-17(18)16(13)20-21/h2-10H,1H3,(H2,18,19)
AuxInfo	1/1/N:17,2,1,3,4,6,5,7,8,9,12,10,11,13,15,14,16,21,18,19,20/F:m/rA:35nCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d9s10;d6;d7s10;s11;d8s12;s14;s12;s13d16;d14;s9s15s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s21;s21;/rC:0,1.0056,0;5.3305,5.2021,0;;4.3305,5.2083,0;.8679,1.5134,0;5.8303,4.3359,0;.8679,-.4978,0;3.8251,4.3393,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;5.3249,3.467,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;3.4748,.0022,0;5.8247,2.6009,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;-.4337,1.2543,0;5.5819,5.6344,0;-.4327,-.2506,0;4.0826,5.6424,0;.8679,2.0134,0;6.3303,4.3351,0;.8677,-.9978,0;3.3252,4.3424,0;2.4806,2.8702,0;5.3916,2.351,0;6.0746,2.1678,0;6.2578,2.8508,0;4.7739,-.2474,0;4.3412,-.9975,0;
Duplicates	CHEMBL107637
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107637.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107637.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107637.sdf