CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192709_t1 (2535130)

Formula C₁₇H₁₅NO₂

MW 265.31

InChIKey HZJOTIXZRRUMMY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.2162

PSA 39.07

MR 80.471

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.10884

PM7_Total_Energy_ev -3065.88111

PM7_Electronic_Energy_ev -21925.12377

PM7_Dipole_Debye 4.46697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 280

PM7_COSMO_Volue_cubic_ang 321.09

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 8.111

PM7_Global_Hardness_ev 4.0555

PM7_Global_Softness_ev 0.24657872025644187

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -1.013875

PM7_Electrophilicity_ev 2.8364458451485635

OPENEYE_Name 1-benzyl-8,9-dihydro-1-benzazepine-2,5-dione

SMILES c1ccc(cc1)Cn2c3c(c(=O)ccc2=O)C=CCC3

Canonical_SMILES O=c1ccc(=O)n(c2c1C=CCC2)Cc1ccccc1

InChI 1/C17H15NO2/c19-16-10-11-17(20)18(12-13-6-2-1-3-7-13)15-9-5-4-8-14(15)16/h1-4,6-8,10-11H,5,9,12H2

InChI_3D 1S/C17H15NO2/c19-16-10-11-17(20)18(12-13-6-2-1-3-7-13)15-9-5-4-8-14(15)16/h1-4,6-8,10-11H,5,9,12H2

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,15,16,17,11,10,12,13,14,18,19,20/E:(2,3)(6,7)/rA:35nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s1;s2;d2;s3;d4;s5;s6;d7s8;s9d10;s10;;s13;s14d15;s11;s12s14s17;d13;d14;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;s9;s15;s16;s17;s17;/rC:2.5003,5.7801,0;3.9567,-.5076,0;3.2336,5.1001,0;1.5431,5.4906,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0074,4.1207,0;1.3169,4.5112,0;3.0895,1.006,0;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;1.429,1.1418,0;1.6481,-2.1108,0;-.1859,1.6971,0;2.6128,6.2673,0;4.3887,-.7594,0;3.7116,5.247,0;1.178,5.8321,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;3.374,3.7808,0;.8383,4.3664,0;2.7682,1.3891,0;3.4119,1.3882,0;.1242,-1.3052,0;-.5,.0004,0;2.31,2.7344,0;1.3357,2.9594,0;

Duplicates CHEMBL5192709_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192709_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192709_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192709_t1.sdf

Formula	C₁₇H₁₅NO₂
MW	265.31
InChIKey	HZJOTIXZRRUMMY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.2162
PSA	39.07
MR	80.471
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.10884
PM7_Total_Energy_ev	-3065.88111
PM7_Electronic_Energy_ev	-21925.12377
PM7_Dipole_Debye	4.46697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	280
PM7_COSMO_Volue_cubic_ang	321.09
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	8.111
PM7_Global_Hardness_ev	4.0555
PM7_Global_Softness_ev	0.24657872025644187
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-1.013875
PM7_Electrophilicity_ev	2.8364458451485635
OPENEYE_Name	1-benzyl-8,9-dihydro-1-benzazepine-2,5-dione
SMILES	c1ccc(cc1)Cn2c3c(c(=O)ccc2=O)C=CCC3
Canonical_SMILES	O=c1ccc(=O)n(c2c1C=CCC2)Cc1ccccc1
InChI	1/C17H15NO2/c19-16-10-11-17(20)18(12-13-6-2-1-3-7-13)15-9-5-4-8-14(15)16/h1-4,6-8,10-11H,5,9,12H2
InChI_3D	1S/C17H15NO2/c19-16-10-11-17(20)18(12-13-6-2-1-3-7-13)15-9-5-4-8-14(15)16/h1-4,6-8,10-11H,5,9,12H2
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,15,16,17,11,10,12,13,14,18,19,20/E:(2,3)(6,7)/rA:35nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s1;s2;d2;s3;d4;s5;s6;d7s8;s9d10;s10;;s13;s14d15;s11;s12s14s17;d13;d14;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;s9;s15;s16;s17;s17;/rC:2.5003,5.7801,0;3.9567,-.5076,0;3.2336,5.1001,0;1.5431,5.4906,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0074,4.1207,0;1.3169,4.5112,0;3.0895,1.006,0;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;1.429,1.1418,0;1.6481,-2.1108,0;-.1859,1.6971,0;2.6128,6.2673,0;4.3887,-.7594,0;3.7116,5.247,0;1.178,5.8321,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;3.374,3.7808,0;.8383,4.3664,0;2.7682,1.3891,0;3.4119,1.3882,0;.1242,-1.3052,0;-.5,.0004,0;2.31,2.7344,0;1.3357,2.9594,0;
Duplicates	CHEMBL5192709_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192709_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192709_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192709_t1.sdf