CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196231 (2538996)

Formula C₁₂H₁₁NO₄

MW 233.22

InChIKey WQIMRHZTKFEKDR-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 1.6089

PSA 75.63

MR 64.1375

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.27993

PM7_Total_Energy_ev -2989.97267

PM7_Electronic_Energy_ev -18272.95822

PM7_Dipole_Debye 3.04955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 241.36

PM7_COSMO_Volue_cubic_ang 256.45

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -5.2105

PM7_Electronigativity_ev 5.2105

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 3.2393879310344826

OPENEYE_Name methyl 5-hydroxy-2-oxo-1,3-dihydro-1-benzazepine-4-carboxylate

SMILES c1ccc2c(c1)C(=C(CC(=O)N2)C(=O)OC)O

Canonical_SMILES COC(=O)C1=C(O)c2ccccc2NC(=O)C1

InChI 1/C12H11NO4/c1-17-12(16)8-6-10(14)13-9-5-3-2-4-7(9)11(8)15/h2-5,15H,6H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H11NO4/c1-17-12(16)8-6-10(14)13-9-5-3-2-4-7(9)11(8)15/h2-5,15H,6H2,1H3,(H,13,14)

AuxInfo 1/1/N:12,1,2,3,4,11,5,8,6,9,7,10,13,14,16,15,17/F:m/rA:28nCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;s8;s8s9;;s6s9;d9;d10;s7;s10s12;s1;s2;s3;s4;s11;s11;s12;s12;s12;s13;s16;/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;;-.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;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;-.3915,-.3111,0;-.391,.3116,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;1.5415,1.629,0;2.1262,-2.2574,0;

Duplicates CHEMBL5196231

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196231.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196231.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196231.sdf

Formula	C₁₂H₁₁NO₄
MW	233.22
InChIKey	WQIMRHZTKFEKDR-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	1.6089
PSA	75.63
MR	64.1375
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.27993
PM7_Total_Energy_ev	-2989.97267
PM7_Electronic_Energy_ev	-18272.95822
PM7_Dipole_Debye	3.04955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	241.36
PM7_COSMO_Volue_cubic_ang	256.45
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-5.2105
PM7_Electronigativity_ev	5.2105
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	3.2393879310344826
OPENEYE_Name	methyl 5-hydroxy-2-oxo-1,3-dihydro-1-benzazepine-4-carboxylate
SMILES	c1ccc2c(c1)C(=C(CC(=O)N2)C(=O)OC)O
Canonical_SMILES	COC(=O)C1=C(O)c2ccccc2NC(=O)C1
InChI	1/C12H11NO4/c1-17-12(16)8-6-10(14)13-9-5-3-2-4-7(9)11(8)15/h2-5,15H,6H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H11NO4/c1-17-12(16)8-6-10(14)13-9-5-3-2-4-7(9)11(8)15/h2-5,15H,6H2,1H3,(H,13,14)
AuxInfo	1/1/N:12,1,2,3,4,11,5,8,6,9,7,10,13,14,16,15,17/F:m/rA:28nCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;s8;s8s9;;s6s9;d9;d10;s7;s10s12;s1;s2;s3;s4;s11;s11;s12;s12;s12;s13;s16;/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;;-.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;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;-.3915,-.3111,0;-.391,.3116,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;1.5415,1.629,0;2.1262,-2.2574,0;
Duplicates	CHEMBL5196231
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196231.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196231.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196231.sdf