CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199340_t0 (2542297)

Formula C₁₃H₁₃NO₄

MW 247.25

InChIKey YBMMYTBKNCUKPI-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 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.5602

PSA 66.84

MR 69.0388

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.43363

PM7_Total_Energy_ev -3139.48443

PM7_Electronic_Energy_ev -20319.87603

PM7_Dipole_Debye 4.49688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 256.97

PM7_COSMO_Volue_cubic_ang 280.04

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 3.0668360436893205

OPENEYE_Name methyl 5-hydroxy-1-methyl-2-oxo-3~{H}-1-benzazepine-4-carboxylate

SMILES c1ccc2c(c1)C(=C(CC(=O)N2C)C(=O)OC)O

Canonical_SMILES COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)C

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

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

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:d1;s1;s2;d3;d4s5;s5;d7;;s8;s8s9;;;s6s9s12;d9;d10;s7;s10s13;s1;s2;s3;s4;s11;s11;s12;s12;s12;s13;s13;s13;s17;/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;;1.654,2.1161,0;-.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;1.1669,2.2287,0;2.1412,2.0036,0;1.7666,2.6033,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.1262,-2.2574,0;

Duplicates CHEMBL5199340_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199340_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199340_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199340_t0.sdf

Formula	C₁₃H₁₃NO₄
MW	247.25
InChIKey	YBMMYTBKNCUKPI-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	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.5602
PSA	66.84
MR	69.0388
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.43363
PM7_Total_Energy_ev	-3139.48443
PM7_Electronic_Energy_ev	-20319.87603
PM7_Dipole_Debye	4.49688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	256.97
PM7_COSMO_Volue_cubic_ang	280.04
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	3.0668360436893205
OPENEYE_Name	methyl 5-hydroxy-1-methyl-2-oxo-3~{H}-1-benzazepine-4-carboxylate
SMILES	c1ccc2c(c1)C(=C(CC(=O)N2C)C(=O)OC)O
Canonical_SMILES	COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)C
InChI	1/C13H13NO4/c1-14-10-6-4-3-5-8(10)12(16)9(7-11(14)15)13(17)18-2/h3-6,16H,7H2,1-2H3
InChI_3D	1S/C13H13NO4/c1-14-10-6-4-3-5-8(10)12(16)9(7-11(14)15)13(17)18-2/h3-6,16H,7H2,1-2H3
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:d1;s1;s2;d3;d4s5;s5;d7;;s8;s8s9;;;s6s9s12;d9;d10;s7;s10s13;s1;s2;s3;s4;s11;s11;s12;s12;s12;s13;s13;s13;s17;/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;;1.654,2.1161,0;-.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;1.1669,2.2287,0;2.1412,2.0036,0;1.7666,2.6033,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.1262,-2.2574,0;
Duplicates	CHEMBL5199340_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199340_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199340_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199340_t0.sdf