CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105522_p0 (5728)

Formula C₁₇H₁₂N₂O₂

MW 276.29

InChIKey VDYWTWQAJRAUGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.265

PSA 50.04

MR 81.785

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.84262

PM7_Total_Energy_ev -3209.69209

PM7_Electronic_Energy_ev -21572.45072

PM7_Dipole_Debye 1.74946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.685

PM7_LUMO_Energy_ev -1.905

PM7_COSMO_Area_square_ang 295.83

PM7_COSMO_Volue_cubic_ang 320.43

PM7_Electron_Affinity_ev 1.905

PM7_Ionization_Energy_ev 9.685

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -5.795

PM7_Electronigativity_ev 5.795

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 4.316455655526992

OPENEYE_Name 7-(aziridin-1-yl)-2-phenyl-quinoline-5,8-dione

SMILES c1ccc(cc1)c2ccc3c(n2)C(=O)C(=CC3=O)N4CC4

Canonical_SMILES O=C1C(=CC(=O)c2c1nc(cc2)c1ccccc1)N1CC1

InChI 1/C17H12N2O2/c20-15-10-14(19-8-9-19)17(21)16-12(15)6-7-13(18-16)11-4-2-1-3-5-11/h1-7,10H,8-9H2

InChI_3D 1S/C17H12N2O2/c20-15-10-14(19-8-9-19)17(21)16-12(15)6-7-13(18-16)11-4-2-1-3-5-11/h1-7,10H,8-9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,16,17,12,8,9,10,15,13,11,14,18,19,20,21/E:(2,3)(4,5)(8,9)/rA:33nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7s8;d9;;s9s12;s11;d12s14;;s16;d10s11;s15s16s17;d13;d14;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s17;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3535,1.4968,0;1.7371,0,0;3.4848,1.0014,0;1.7414,1.0089,0;;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;-1.372,2.372,0;-1.8694,1.5045,0;2.6125,1.5125,0;-.8675,1.5063,0;.8718,-1.4993,0;.8707,2.5185,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;2.6011,-1.0053,0;3.9121,-.2597,0;-.4326,-.2506,0;-1.756,2.6921,0;-.9901,2.6948,0;-1.9551,1.0119,0;-2.3397,1.6742,0;

Duplicates CHEMBL105522_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105522_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105522_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105522_p0.sdf

Formula	C₁₇H₁₂N₂O₂
MW	276.29
InChIKey	VDYWTWQAJRAUGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.265
PSA	50.04
MR	81.785
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.84262
PM7_Total_Energy_ev	-3209.69209
PM7_Electronic_Energy_ev	-21572.45072
PM7_Dipole_Debye	1.74946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.685
PM7_LUMO_Energy_ev	-1.905
PM7_COSMO_Area_square_ang	295.83
PM7_COSMO_Volue_cubic_ang	320.43
PM7_Electron_Affinity_ev	1.905
PM7_Ionization_Energy_ev	9.685
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-5.795
PM7_Electronigativity_ev	5.795
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	4.316455655526992
OPENEYE_Name	7-(aziridin-1-yl)-2-phenyl-quinoline-5,8-dione
SMILES	c1ccc(cc1)c2ccc3c(n2)C(=O)C(=CC3=O)N4CC4
Canonical_SMILES	O=C1C(=CC(=O)c2c1nc(cc2)c1ccccc1)N1CC1
InChI	1/C17H12N2O2/c20-15-10-14(19-8-9-19)17(21)16-12(15)6-7-13(18-16)11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChI_3D	1S/C17H12N2O2/c20-15-10-14(19-8-9-19)17(21)16-12(15)6-7-13(18-16)11-4-2-1-3-5-11/h1-7,10H,8-9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,16,17,12,8,9,10,15,13,11,14,18,19,20,21/E:(2,3)(4,5)(8,9)/rA:33nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7s8;d9;;s9s12;s11;d12s14;;s16;d10s11;s15s16s17;d13;d14;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s17;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3535,1.4968,0;1.7371,0,0;3.4848,1.0014,0;1.7414,1.0089,0;;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;-1.372,2.372,0;-1.8694,1.5045,0;2.6125,1.5125,0;-.8675,1.5063,0;.8718,-1.4993,0;.8707,2.5185,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;2.6011,-1.0053,0;3.9121,-.2597,0;-.4326,-.2506,0;-1.756,2.6921,0;-.9901,2.6948,0;-1.9551,1.0119,0;-2.3397,1.6742,0;
Duplicates	CHEMBL105522_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105522_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105522_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105522_p0.sdf