CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197614_t0 (2540492)

Formula C₁₆H₁₄N₂O₂

MW 266.3

InChIKey GXKDVDOFVRXEAE-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 1.24

logP 2.6563

PSA 50.27

MR 78.9535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.38733

PM7_Total_Energy_ev -3116.76971

PM7_Electronic_Energy_ev -22185.49157

PM7_Dipole_Debye 3.16832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 271.16

PM7_COSMO_Volue_cubic_ang 317.55

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -5.0655

PM7_Electronigativity_ev 5.0655

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.984679568454112

OPENEYE_Name 1-(3-pyridylmethyl)-3,4-dihydro-1-benzazepine-2,5-dione

SMILES c1ccc2c(c1)C(=O)CCC(=O)N2Cc3cccnc3

Canonical_SMILES O=C1CCC(=O)c2c(N1Cc1cccnc1)cccc2

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/h1-6,9-10H,7-8,11H2

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/h1-6,9-10H,7-8,11H2

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:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;s9;;s12;s13s14;s10;d7s8;s11s13s16;d12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0561,-4.3536,0;3.0895,1.006,0;2.8278,-3.38,0;3.0837,-1.0052,0;2.3213,-5.0396,0;1.1374,-3.7713,0;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;1.3582,-4.7519,0;1.4241,-1.1362,0;1.654,2.1161,0;-.1876,-1.696,0;4.3936,.7462,0;4.3887,-.7594,0;3.5346,-4.4989,0;3.0903,1.506,0;3.1933,-3.0388,0;3.0816,-1.5052,0;2.4355,-5.5264,0;.6596,-3.6239,0;-.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 CHEMBL5197614_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197614_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197614_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197614_t0.sdf

Formula	C₁₆H₁₄N₂O₂
MW	266.3
InChIKey	GXKDVDOFVRXEAE-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	1.24
logP	2.6563
PSA	50.27
MR	78.9535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.38733
PM7_Total_Energy_ev	-3116.76971
PM7_Electronic_Energy_ev	-22185.49157
PM7_Dipole_Debye	3.16832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	271.16
PM7_COSMO_Volue_cubic_ang	317.55
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-5.0655
PM7_Electronigativity_ev	5.0655
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.984679568454112
OPENEYE_Name	1-(3-pyridylmethyl)-3,4-dihydro-1-benzazepine-2,5-dione
SMILES	c1ccc2c(c1)C(=O)CCC(=O)N2Cc3cccnc3
Canonical_SMILES	O=C1CCC(=O)c2c(N1Cc1cccnc1)cccc2
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/h1-6,9-10H,7-8,11H2
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/h1-6,9-10H,7-8,11H2
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:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;s9;;s12;s13s14;s10;d7s8;s11s13s16;d12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0561,-4.3536,0;3.0895,1.006,0;2.8278,-3.38,0;3.0837,-1.0052,0;2.3213,-5.0396,0;1.1374,-3.7713,0;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;1.3582,-4.7519,0;1.4241,-1.1362,0;1.654,2.1161,0;-.1876,-1.696,0;4.3936,.7462,0;4.3887,-.7594,0;3.5346,-4.4989,0;3.0903,1.506,0;3.1933,-3.0388,0;3.0816,-1.5052,0;2.4355,-5.5264,0;.6596,-3.6239,0;-.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	CHEMBL5197614_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197614_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197614_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197614_t0.sdf