CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192709_t0 (2535129)

Formula C₁₇H₁₅NO₂

MW 265.31

InChIKey PABOLAUMPRMUOE-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 2.43

logP 3.2613

PSA 37.38

MR 81.1585

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.12155

PM7_Total_Energy_ev -3067.0356

PM7_Electronic_Energy_ev -22109.54546

PM7_Dipole_Debye 3.44402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 273.24

PM7_COSMO_Volue_cubic_ang 322.67

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -4.987

PM7_Electronigativity_ev 4.987

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 2.9169797091250294

OPENEYE_Name 1-benzyl-3,4-dihydro-1-benzazepine-2,5-dione

SMILES c1ccc(cc1)CN2c3ccccc3C(=O)CCC2=O

Canonical_SMILES O=C1CCC(=O)c2c(N1Cc1ccccc1)cccc2

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/h1-9H,10-12H2

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/h1-9H,10-12H2

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;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s13;s14s15;s11;s12s14s17;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;/rC:2.3226,-5.0447,0;3.9596,.4979,0;1.3657,-4.7542,0;3.0566,-4.3654,0;3.9567,-.5076,0;3.0895,1.006,0;1.1405,-3.7745,0;2.8314,-3.3858,0;3.0837,-1.0052,0;2.222,.5029,0;1.8722,-3.0854,0;2.2192,-.5026,0;1.429,1.1418,0;.436,-.9143,0;.4384,.9159,0;;1.6481,-2.1108,0;1.4241,-1.1362,0;1.654,2.1161,0;-.1876,-1.696,0;2.4346,-5.5319,0;4.3936,.7462,0;1.0002,-5.0953,0;3.5344,-4.5128,0;4.3887,-.7594,0;3.0903,1.506,0;.662,-3.6293,0;3.1984,-3.0462,0;3.0816,-1.5052,0;-.0492,1.0264,0;.4381,1.4159,0;-.3915,-.3111,0;-.391,.3116,0;1.1609,-2.2228,0;2.1354,-1.9988,0;

Duplicates CHEMBL5192709_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192709_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192709_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192709_t0.sdf

Formula	C₁₇H₁₅NO₂
MW	265.31
InChIKey	PABOLAUMPRMUOE-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	2.43
logP	3.2613
PSA	37.38
MR	81.1585
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.12155
PM7_Total_Energy_ev	-3067.0356
PM7_Electronic_Energy_ev	-22109.54546
PM7_Dipole_Debye	3.44402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	273.24
PM7_COSMO_Volue_cubic_ang	322.67
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-4.987
PM7_Electronigativity_ev	4.987
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	2.9169797091250294
OPENEYE_Name	1-benzyl-3,4-dihydro-1-benzazepine-2,5-dione
SMILES	c1ccc(cc1)CN2c3ccccc3C(=O)CCC2=O
Canonical_SMILES	O=C1CCC(=O)c2c(N1Cc1ccccc1)cccc2
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/h1-9H,10-12H2
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/h1-9H,10-12H2
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;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s13;s14s15;s11;s12s14s17;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;/rC:2.3226,-5.0447,0;3.9596,.4979,0;1.3657,-4.7542,0;3.0566,-4.3654,0;3.9567,-.5076,0;3.0895,1.006,0;1.1405,-3.7745,0;2.8314,-3.3858,0;3.0837,-1.0052,0;2.222,.5029,0;1.8722,-3.0854,0;2.2192,-.5026,0;1.429,1.1418,0;.436,-.9143,0;.4384,.9159,0;;1.6481,-2.1108,0;1.4241,-1.1362,0;1.654,2.1161,0;-.1876,-1.696,0;2.4346,-5.5319,0;4.3936,.7462,0;1.0002,-5.0953,0;3.5344,-4.5128,0;4.3887,-.7594,0;3.0903,1.506,0;.662,-3.6293,0;3.1984,-3.0462,0;3.0816,-1.5052,0;-.0492,1.0264,0;.4381,1.4159,0;-.3915,-.3111,0;-.391,.3116,0;1.1609,-2.2228,0;2.1354,-1.9988,0;
Duplicates	CHEMBL5192709_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192709_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192709_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192709_t0.sdf