CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106040 (6332)

Formula C₁₇H₁₃N₃O

MW 275.31

InChIKey BWHJBMVFOYHLHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 2.8774

PSA 39.82

MR 84.098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.38062

PM7_Total_Energy_ev -3115.77723

PM7_Electronic_Energy_ev -21809.35679

PM7_Dipole_Debye 4.52778

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 292.47

PM7_COSMO_Volue_cubic_ang 318.79

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 2.924552455502144

OPENEYE_Name 5-methyl-2-phenyl-pyrazolo[3,4-c]quinolin-4-one

SMILES c1ccc(cc1)n2cc3c4ccccc4n(c(=O)c3n2)C

Canonical_SMILES O=c1c2nn(cc2c2c(n1C)cccc2)c1ccccc1

InChI 1/C17H13N3O/c1-19-15-10-6-5-9-13(15)14-11-20(18-16(14)17(19)21)12-7-3-2-4-8-12/h2-11H,1H3

InChI_3D 1S/C17H13N3O/c1-19-15-10-6-5-9-13(15)14-11-20(18-16(14)17(19)21)12-7-3-2-4-8-12/h2-11H,1H3

AuxInfo 1/0/N:17,1,3,4,2,5,7,8,6,9,10,13,11,12,14,15,16,18,20,19,21/E:(3,4)(7,8)/rA:34nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d10s11;d7s8;d9s11;s12;s15;;d15;s10s13s18;s14s16s17;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;/rC:5.3306,5.2021,0;0,1.0056,0;5.8303,4.3359,0;4.3305,5.2083,0;;.8679,1.5134,0;5.3249,3.467,0;3.8251,4.3393,0;.8679,-.4978,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;4.3198,3.4643,0;1.7371,0,0;3.4726,1.0054,0;3.4748,.0022,0;2.6037,-1.4989,0;4.224,1.6775,0;3.817,2.5999,0;2.6038,-.4989,0;4.341,-.4975,0;5.5819,5.6344,0;-.4337,1.2543,0;6.3303,4.3351,0;4.0826,5.6424,0;-.4327,-.2506,0;.8679,2.0134,0;5.5748,3.0339,0;3.3252,4.3424,0;.8677,-.9978,0;2.4806,2.8702,0;3.1037,-1.499,0;2.6036,-1.9989,0;2.1037,-1.4988,0;

Duplicates CHEMBL106040

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106040.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106040.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106040.sdf

Formula	C₁₇H₁₃N₃O
MW	275.31
InChIKey	BWHJBMVFOYHLHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	2.8774
PSA	39.82
MR	84.098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.38062
PM7_Total_Energy_ev	-3115.77723
PM7_Electronic_Energy_ev	-21809.35679
PM7_Dipole_Debye	4.52778
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	292.47
PM7_COSMO_Volue_cubic_ang	318.79
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	2.924552455502144
OPENEYE_Name	5-methyl-2-phenyl-pyrazolo[3,4-c]quinolin-4-one
SMILES	c1ccc(cc1)n2cc3c4ccccc4n(c(=O)c3n2)C
Canonical_SMILES	O=c1c2nn(cc2c2c(n1C)cccc2)c1ccccc1
InChI	1/C17H13N3O/c1-19-15-10-6-5-9-13(15)14-11-20(18-16(14)17(19)21)12-7-3-2-4-8-12/h2-11H,1H3
InChI_3D	1S/C17H13N3O/c1-19-15-10-6-5-9-13(15)14-11-20(18-16(14)17(19)21)12-7-3-2-4-8-12/h2-11H,1H3
AuxInfo	1/0/N:17,1,3,4,2,5,7,8,6,9,10,13,11,12,14,15,16,18,20,19,21/E:(3,4)(7,8)/rA:34nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d10s11;d7s8;d9s11;s12;s15;;d15;s10s13s18;s14s16s17;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;/rC:5.3306,5.2021,0;0,1.0056,0;5.8303,4.3359,0;4.3305,5.2083,0;;.8679,1.5134,0;5.3249,3.467,0;3.8251,4.3393,0;.8679,-.4978,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;4.3198,3.4643,0;1.7371,0,0;3.4726,1.0054,0;3.4748,.0022,0;2.6037,-1.4989,0;4.224,1.6775,0;3.817,2.5999,0;2.6038,-.4989,0;4.341,-.4975,0;5.5819,5.6344,0;-.4337,1.2543,0;6.3303,4.3351,0;4.0826,5.6424,0;-.4327,-.2506,0;.8679,2.0134,0;5.5748,3.0339,0;3.3252,4.3424,0;.8677,-.9978,0;2.4806,2.8702,0;3.1037,-1.499,0;2.6036,-1.9989,0;2.1037,-1.4988,0;
Duplicates	CHEMBL106040
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106040.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106040.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106040.sdf