CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197614_t1 (2540493)

Formula C₁₆H₁₄N₂O₂

MW 266.3

InChIKey YHIUNMNRHPDXAP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

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 0.71

logP 1.6112

PSA 51.96

MR 78.266

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.74676

PM7_Total_Energy_ev -3115.61123

PM7_Electronic_Energy_ev -22013.85795

PM7_Dipole_Debye 3.32913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 276.33

PM7_COSMO_Volue_cubic_ang 316.13

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -4.894

PM7_Electronigativity_ev 4.894

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 2.94965960591133

OPENEYE_Name 1-(3-pyridylmethyl)-8,9-dihydro-1-benzazepine-2,5-dione

SMILES C1=Cc2c(n(c(=O)ccc2=O)Cc3cccnc3)CC1

Canonical_SMILES O=c1ccc(=O)n(c2c1C=CCC2)Cc1cccnc1

InChI 1/C16H14N2O2/c19-15-7-8-16(20)18(11-12-4-3-9-17-10-12)14-6-2-1-5-13(14)15/h1,3-5,7-10H,2,6,11H2

InChI_3D 1S/C16H14N2O2/c19-15-7-8-16(20)18(11-12-4-3-9-17-10-12)14-6-2-1-5-13(14)15/h1,3-5,7-10H,2,6,11H2

AuxInfo 1/0/N:1,2,3,5,4,6,14,15,7,8,16,10,9,11,12,13,17,18,19,20/rA:34nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:s1;;d1;d3;s2;s3;;s4;s5d8;s6d9;s9;;s12;s13d14;s10;d7s8;s11s13s16;d12;d13;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s14;s15;s16;s16;/rC:3.9567,-.5076,0;3.9596,.4979,0;1.5384,5.4798,0;3.0837,-1.0052,0;1.3176,4.5044,0;3.0895,1.006,0;2.4992,5.775,0;3.0088,4.1164,0;2.2192,-.5026,0;2.0479,3.8213,0;2.222,.5029,0;1.4241,-1.1362,0;.4384,.9159,0;.436,-.9143,0;;1.8228,2.8469,0;3.2393,5.0948,0;1.429,1.1418,0;1.6481,-2.1108,0;-.1859,1.6971,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;1.1717,5.8197,0;3.0816,-1.5052,0;.8396,4.3576,0;2.7682,1.3891,0;3.4119,1.3882,0;2.6096,6.2626,0;3.3739,3.7749,0;.1242,-1.3052,0;-.5,.0004,0;2.31,2.7344,0;1.3357,2.9594,0;

Duplicates CHEMBL5197614_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197614_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197614_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197614_t1.sdf

Formula	C₁₆H₁₄N₂O₂
MW	266.3
InChIKey	YHIUNMNRHPDXAP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
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	0.71
logP	1.6112
PSA	51.96
MR	78.266
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.74676
PM7_Total_Energy_ev	-3115.61123
PM7_Electronic_Energy_ev	-22013.85795
PM7_Dipole_Debye	3.32913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	276.33
PM7_COSMO_Volue_cubic_ang	316.13
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-4.894
PM7_Electronigativity_ev	4.894
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	2.94965960591133
OPENEYE_Name	1-(3-pyridylmethyl)-8,9-dihydro-1-benzazepine-2,5-dione
SMILES	C1=Cc2c(n(c(=O)ccc2=O)Cc3cccnc3)CC1
Canonical_SMILES	O=c1ccc(=O)n(c2c1C=CCC2)Cc1cccnc1
InChI	1/C16H14N2O2/c19-15-7-8-16(20)18(11-12-4-3-9-17-10-12)14-6-2-1-5-13(14)15/h1,3-5,7-10H,2,6,11H2
InChI_3D	1S/C16H14N2O2/c19-15-7-8-16(20)18(11-12-4-3-9-17-10-12)14-6-2-1-5-13(14)15/h1,3-5,7-10H,2,6,11H2
AuxInfo	1/0/N:1,2,3,5,4,6,14,15,7,8,16,10,9,11,12,13,17,18,19,20/rA:34nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:s1;;d1;d3;s2;s3;;s4;s5d8;s6d9;s9;;s12;s13d14;s10;d7s8;s11s13s16;d12;d13;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s14;s15;s16;s16;/rC:3.9567,-.5076,0;3.9596,.4979,0;1.5384,5.4798,0;3.0837,-1.0052,0;1.3176,4.5044,0;3.0895,1.006,0;2.4992,5.775,0;3.0088,4.1164,0;2.2192,-.5026,0;2.0479,3.8213,0;2.222,.5029,0;1.4241,-1.1362,0;.4384,.9159,0;.436,-.9143,0;;1.8228,2.8469,0;3.2393,5.0948,0;1.429,1.1418,0;1.6481,-2.1108,0;-.1859,1.6971,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;1.1717,5.8197,0;3.0816,-1.5052,0;.8396,4.3576,0;2.7682,1.3891,0;3.4119,1.3882,0;2.6096,6.2626,0;3.3739,3.7749,0;.1242,-1.3052,0;-.5,.0004,0;2.31,2.7344,0;1.3357,2.9594,0;
Duplicates	CHEMBL5197614_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197614_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197614_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197614_t1.sdf