CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199340_t1 (2542298)

Formula C₁₃H₁₃NO₄

MW 247.25

InChIKey GRSXJQQCPCNLRV-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 0.4915

PSA 65.37

MR 67.2635

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.53014

PM7_Total_Energy_ev -3138.47225

PM7_Electronic_Energy_ev -20210.299

PM7_Dipole_Debye 5.7649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -1.275

PM7_COSMO_Area_square_ang 260.69

PM7_COSMO_Volue_cubic_ang 284.21

PM7_Electron_Affinity_ev 1.275

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 3.4042235297952796

OPENEYE_Name methyl 1-methyl-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate

SMILES C1=Cc2c(n(c(=O)cc(c2=O)C(=O)OC)C)CC1

Canonical_SMILES COC(=O)c1cc(=O)n(c2c(c1=O)C=CCC2)C

InChI 1/C13H13NO4/c1-14-10-6-4-3-5-8(10)12(16)9(7-11(14)15)13(17)18-2/h3,5,7H,4,6H2,1-2H3

InChI_3D 1S/C13H13NO4/c1-14-10-6-4-3-5-8(10)12(16)9(7-11(14)15)13(17)18-2/h3,5,7H,4,6H2,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,11,5,8,6,9,7,10,14,15,17,16,18/rA:31nCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:s1;d1;s2;s3;s4d5;s5;s7;;s8;d8s9;;;s6s9s12;d9;d10;d7;s10s13;s1;s2;s2;s3;s4;s4;s11;s12;s12;s12;s13;s13;s13;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;1.8228,2.8469,0;-.4461,-3.4087,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;.1776,-2.627,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;2.7682,1.3891,0;3.4119,1.3882,0;-.5,.0004,0;1.3357,2.9594,0;2.31,2.7344,0;1.9354,3.3341,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;

Duplicates CHEMBL5199340_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199340_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199340_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199340_t1.sdf

Formula	C₁₃H₁₃NO₄
MW	247.25
InChIKey	GRSXJQQCPCNLRV-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	0.4915
PSA	65.37
MR	67.2635
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.53014
PM7_Total_Energy_ev	-3138.47225
PM7_Electronic_Energy_ev	-20210.299
PM7_Dipole_Debye	5.7649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-1.275
PM7_COSMO_Area_square_ang	260.69
PM7_COSMO_Volue_cubic_ang	284.21
PM7_Electron_Affinity_ev	1.275
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	3.4042235297952796
OPENEYE_Name	methyl 1-methyl-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate
SMILES	C1=Cc2c(n(c(=O)cc(c2=O)C(=O)OC)C)CC1
Canonical_SMILES	COC(=O)c1cc(=O)n(c2c(c1=O)C=CCC2)C
InChI	1/C13H13NO4/c1-14-10-6-4-3-5-8(10)12(16)9(7-11(14)15)13(17)18-2/h3,5,7H,4,6H2,1-2H3
InChI_3D	1S/C13H13NO4/c1-14-10-6-4-3-5-8(10)12(16)9(7-11(14)15)13(17)18-2/h3,5,7H,4,6H2,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,11,5,8,6,9,7,10,14,15,17,16,18/rA:31nCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:s1;d1;s2;s3;s4d5;s5;s7;;s8;d8s9;;;s6s9s12;d9;d10;d7;s10s13;s1;s2;s2;s3;s4;s4;s11;s12;s12;s12;s13;s13;s13;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;1.8228,2.8469,0;-.4461,-3.4087,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;.1776,-2.627,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;2.7682,1.3891,0;3.4119,1.3882,0;-.5,.0004,0;1.3357,2.9594,0;2.31,2.7344,0;1.9354,3.3341,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;
Duplicates	CHEMBL5199340_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199340_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199340_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199340_t1.sdf