CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106284_p0 (6606)

Formula C₁₇H₁₂N₂O₂

MW 276.29

InChIKey QVIFZZCONYCRNV-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 66.06275

PM7_Total_Energy_ev -3209.68297

PM7_Electronic_Energy_ev -21524.9711

PM7_Dipole_Debye 0.61586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.686

PM7_LUMO_Energy_ev -1.913

PM7_COSMO_Area_square_ang 296.17

PM7_COSMO_Volue_cubic_ang 320.28

PM7_Electron_Affinity_ev 1.913

PM7_Ionization_Energy_ev 9.686

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -5.7995

PM7_Electronigativity_ev 5.7995

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 4.327055223208542

OPENEYE_Name 6-(aziridin-1-yl)-2-phenyl-quinoline-5,8-dione

SMILES c1ccc(cc1)c2ccc3c(n2)C(=O)C=C(C3=O)N4CC4

Canonical_SMILES O=C1C(=CC(=O)c2c1ccc(n2)c1ccccc1)N1CC1

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,16,17,12,8,9,10,15,14,11,13,18,19,21,20/E:(2,3)(4,5)(8,9)/rA:33nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7s8;d9;;s9;s11s12;d12s13;;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;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;;-1.8672,-.5038,0;-1.3659,-1.3691,0;2.6125,1.5125,0;-.8653,-.5013,0;.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;-.4338,1.2576,0;-2.3367,-.6757,0;-1.9551,-.0116,0;-.9826,-1.6902,0;-1.7486,-1.6909,0;

Duplicates CHEMBL106284_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106284_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106284_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106284_p0.sdf

Formula	C₁₇H₁₂N₂O₂
MW	276.29
InChIKey	QVIFZZCONYCRNV-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	66.06275
PM7_Total_Energy_ev	-3209.68297
PM7_Electronic_Energy_ev	-21524.9711
PM7_Dipole_Debye	0.61586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.686
PM7_LUMO_Energy_ev	-1.913
PM7_COSMO_Area_square_ang	296.17
PM7_COSMO_Volue_cubic_ang	320.28
PM7_Electron_Affinity_ev	1.913
PM7_Ionization_Energy_ev	9.686
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-5.7995
PM7_Electronigativity_ev	5.7995
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	4.327055223208542
OPENEYE_Name	6-(aziridin-1-yl)-2-phenyl-quinoline-5,8-dione
SMILES	c1ccc(cc1)c2ccc3c(n2)C(=O)C=C(C3=O)N4CC4
Canonical_SMILES	O=C1C(=CC(=O)c2c1ccc(n2)c1ccccc1)N1CC1
InChI	1/C17H12N2O2/c20-15-10-14(19-8-9-19)17(21)12-6-7-13(18-16(12)15)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)12-6-7-13(18-16(12)15)11-4-2-1-3-5-11/h1-7,10H,8-9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,16,17,12,8,9,10,15,14,11,13,18,19,21,20/E:(2,3)(4,5)(8,9)/rA:33nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7s8;d9;;s9;s11s12;d12s13;;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;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;;-1.8672,-.5038,0;-1.3659,-1.3691,0;2.6125,1.5125,0;-.8653,-.5013,0;.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;-.4338,1.2576,0;-2.3367,-.6757,0;-1.9551,-.0116,0;-.9826,-1.6902,0;-1.7486,-1.6909,0;
Duplicates	CHEMBL106284_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106284_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106284_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106284_p0.sdf