CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104478_t1 (4654)

Formula C₁₆H₁₀ClN₃O

MW 295.73

InChIKey FPPNVIGLHYPKSL-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 1

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 0

XLogP3 0

XLogP 3.64

logP 3.5204

PSA 50.68

MR 84.2067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.26103

PM7_Total_Energy_ev -3219.72531

PM7_Electronic_Energy_ev -21523.51457

PM7_Dipole_Debye 3.35042

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 296.71

PM7_COSMO_Volue_cubic_ang 321.17

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 3.242391926417987

OPENEYE_Name 8-chloro-2-phenyl-5~{H}-pyrazolo[3,4-c]quinolin-4-one

SMILES c1ccc(cc1)n2cc3c4cc(ccc4[nH]c(=O)c3n2)Cl

Canonical_SMILES Clc1ccc2c(c1)c1cn(nc1c(=O)[nH]2)c1ccccc1

InChI 1/C16H10ClN3O/c17-10-6-7-14-12(8-10)13-9-20(11-4-2-1-3-5-11)19-15(13)16(21)18-14/h1-9H,(H,18,21)/f/h18H

InChI_3D 1S/C16H10ClN3O/c17-10-6-7-14-12(8-10)13-9-20(11-4-2-1-3-5-11)19-15(13)16(21)18-14/h1-9H,(H,18,21)

AuxInfo 1/1/N:1,2,3,5,6,7,4,8,9,15,14,10,11,12,13,16,21,17,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;d9s10;s4d10;s11;d5s6;s7d8;s13;s12s16;d13;s9s14s18;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:5.3306,5.2021,0;5.8303,4.3359,0;4.3305,5.2083,0;.8679,-.4978,0;5.3249,3.467,0;3.8252,4.3393,0;;.8679,1.5134,0;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;0,1.0056,0;3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;-.8675,1.5031,0;5.5819,5.6344,0;6.3303,4.3351,0;4.0826,5.6424,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;-.4327,-.2506,0;.8679,2.0134,0;2.4806,2.8702,0;2.6037,-.9989,0;

Duplicates CHEMBL104478_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104478_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104478_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104478_t1.sdf

Formula	C₁₆H₁₀ClN₃O
MW	295.73
InChIKey	FPPNVIGLHYPKSL-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	1
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	0
XLogP3	0
XLogP	3.64
logP	3.5204
PSA	50.68
MR	84.2067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.26103
PM7_Total_Energy_ev	-3219.72531
PM7_Electronic_Energy_ev	-21523.51457
PM7_Dipole_Debye	3.35042
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	296.71
PM7_COSMO_Volue_cubic_ang	321.17
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	3.242391926417987
OPENEYE_Name	8-chloro-2-phenyl-5~{H}-pyrazolo[3,4-c]quinolin-4-one
SMILES	c1ccc(cc1)n2cc3c4cc(ccc4[nH]c(=O)c3n2)Cl
Canonical_SMILES	Clc1ccc2c(c1)c1cn(nc1c(=O)[nH]2)c1ccccc1
InChI	1/C16H10ClN3O/c17-10-6-7-14-12(8-10)13-9-20(11-4-2-1-3-5-11)19-15(13)16(21)18-14/h1-9H,(H,18,21)/f/h18H
InChI_3D	1S/C16H10ClN3O/c17-10-6-7-14-12(8-10)13-9-20(11-4-2-1-3-5-11)19-15(13)16(21)18-14/h1-9H,(H,18,21)
AuxInfo	1/1/N:1,2,3,5,6,7,4,8,9,15,14,10,11,12,13,16,21,17,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;d9s10;s4d10;s11;d5s6;s7d8;s13;s12s16;d13;s9s14s18;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:5.3306,5.2021,0;5.8303,4.3359,0;4.3305,5.2083,0;.8679,-.4978,0;5.3249,3.467,0;3.8252,4.3393,0;;.8679,1.5134,0;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;0,1.0056,0;3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;-.8675,1.5031,0;5.5819,5.6344,0;6.3303,4.3351,0;4.0826,5.6424,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;-.4327,-.2506,0;.8679,2.0134,0;2.4806,2.8702,0;2.6037,-.9989,0;
Duplicates	CHEMBL104478_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104478_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104478_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104478_t1.sdf