CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190156_t0 (2532327)

Formula C₂₀H₁₉NO₅

MW 353.37

InChIKey KJIMYTKXGRZNJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.1392

PSA 76.07

MR 100.018

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.57108

PM7_Total_Energy_ev -4375.16191

PM7_Electronic_Energy_ev -34612.70117

PM7_Dipole_Debye 1.59967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 349.58

PM7_COSMO_Volue_cubic_ang 410.47

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -4.8745

PM7_Electronigativity_ev 4.8745

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 2.9586290935126387

OPENEYE_Name methyl 5-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3~{H}-1-benzazepine-4-carboxylate

SMILES c1ccc2c(c1)C(=C(CC(=O)N2Cc3ccc(cc3)OC)C(=O)OC)O

Canonical_SMILES COc1ccc(cc1)CN1C(=O)CC(=C(c2c1cccc2)O)C(=O)OC

InChI 1/C20H19NO5/c1-25-14-9-7-13(8-10-14)12-21-17-6-4-3-5-15(17)19(23)16(11-18(21)22)20(24)26-2/h3-10,23H,11-12H2,1-2H3

InChI_3D 1S/C20H19NO5/c1-25-14-9-7-13(8-10-14)12-21-17-6-4-3-5-15(17)19(23)16(11-18(21)22)20(24)26-2/h3-10,23H,11-12H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,6,4,5,7,8,17,20,10,12,9,14,11,15,13,16,21,22,24,23,25,26/E:(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;d13;;s14;s14s15;;;s10;s11s15s20;d15;d16;s13;s12s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;2.8363,3.38,0;1.1458,3.7705,0;3.0895,1.006,0;3.0625,4.3594,0;1.372,4.7499,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;2.3315,5.0493,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;3.5129,6.316,0;-.4461,-3.4087,0;1.654,2.1161,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;2.5566,6.0237,0;.1776,-2.627,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.2014,3.0384,0;.6679,3.6236,0;3.0902,1.506,0;3.5411,4.5041,0;1.0054,5.0898,0;-.3915,-.3111,0;-.391,.3116,0;3.659,5.8378,0;3.3668,6.7941,0;3.9911,6.4621,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.1412,2.0036,0;1.1669,2.2287,0;2.1262,-2.2574,0;

Duplicates CHEMBL5190156_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190156_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190156_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190156_t0.sdf

Formula	C₂₀H₁₉NO₅
MW	353.37
InChIKey	KJIMYTKXGRZNJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.1392
PSA	76.07
MR	100.018
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.57108
PM7_Total_Energy_ev	-4375.16191
PM7_Electronic_Energy_ev	-34612.70117
PM7_Dipole_Debye	1.59967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	349.58
PM7_COSMO_Volue_cubic_ang	410.47
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-4.8745
PM7_Electronigativity_ev	4.8745
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	2.9586290935126387
OPENEYE_Name	methyl 5-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3~{H}-1-benzazepine-4-carboxylate
SMILES	c1ccc2c(c1)C(=C(CC(=O)N2Cc3ccc(cc3)OC)C(=O)OC)O
Canonical_SMILES	COc1ccc(cc1)CN1C(=O)CC(=C(c2c1cccc2)O)C(=O)OC
InChI	1/C20H19NO5/c1-25-14-9-7-13(8-10-14)12-21-17-6-4-3-5-15(17)19(23)16(11-18(21)22)20(24)26-2/h3-10,23H,11-12H2,1-2H3
InChI_3D	1S/C20H19NO5/c1-25-14-9-7-13(8-10-14)12-21-17-6-4-3-5-15(17)19(23)16(11-18(21)22)20(24)26-2/h3-10,23H,11-12H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,6,4,5,7,8,17,20,10,12,9,14,11,15,13,16,21,22,24,23,25,26/E:(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;d13;;s14;s14s15;;;s10;s11s15s20;d15;d16;s13;s12s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;2.8363,3.38,0;1.1458,3.7705,0;3.0895,1.006,0;3.0625,4.3594,0;1.372,4.7499,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;2.3315,5.0493,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;3.5129,6.316,0;-.4461,-3.4087,0;1.654,2.1161,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;2.5566,6.0237,0;.1776,-2.627,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.2014,3.0384,0;.6679,3.6236,0;3.0902,1.506,0;3.5411,4.5041,0;1.0054,5.0898,0;-.3915,-.3111,0;-.391,.3116,0;3.659,5.8378,0;3.3668,6.7941,0;3.9911,6.4621,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.1412,2.0036,0;1.1669,2.2287,0;2.1262,-2.2574,0;
Duplicates	CHEMBL5190156_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190156_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190156_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190156_t0.sdf