CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190156_t1 (2532328)

Formula C₂₀H₁₉NO₅

MW 353.37

InChIKey APJZNXSTHKWZKT-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 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.0114

PSA 74.6

MR 98.2425

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.29114

PM7_Total_Energy_ev -4373.99186

PM7_Electronic_Energy_ev -34070.64979

PM7_Dipole_Debye 3.16562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 357.76

PM7_COSMO_Volue_cubic_ang 413.39

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -5.0155

PM7_Electronigativity_ev 5.0155

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 3.296453970646049

OPENEYE_Name methyl 1-[(4-methoxyphenyl)methyl]-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate

SMILES C1=Cc2c(n(c(=O)cc(c2=O)C(=O)OC)Cc3ccc(cc3)OC)CC1

Canonical_SMILES COc1ccc(cc1)Cn1c(=O)cc(c(=O)c2c1CCC=C2)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/h3,5,7-11H,4,6,12H2,1-2H3

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/h3,5,7-11H,4,6,12H2,1-2H3

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:s1;d1;;;s2;d4;s5;s3;s4d5;s6d9;s7d8;s9;s13;;s14;d14s15;;;s10;s11s15s20;d15;d16;d13;s12s18;s16s19;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s17;s18;s18;s18;s19;s19;s19;s20;s20;/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;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;3.2014,3.0384,0;.6679,3.6236,0;2.7682,1.3891,0;3.4119,1.3882,0;3.5411,4.5041,0;1.0054,5.0898,0;-.5,.0004,0;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;

Duplicates CHEMBL5190156_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190156_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190156_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190156_t1.sdf

Formula	C₂₀H₁₉NO₅
MW	353.37
InChIKey	APJZNXSTHKWZKT-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	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.0114
PSA	74.6
MR	98.2425
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.29114
PM7_Total_Energy_ev	-4373.99186
PM7_Electronic_Energy_ev	-34070.64979
PM7_Dipole_Debye	3.16562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	357.76
PM7_COSMO_Volue_cubic_ang	413.39
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-5.0155
PM7_Electronigativity_ev	5.0155
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	3.296453970646049
OPENEYE_Name	methyl 1-[(4-methoxyphenyl)methyl]-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate
SMILES	C1=Cc2c(n(c(=O)cc(c2=O)C(=O)OC)Cc3ccc(cc3)OC)CC1
Canonical_SMILES	COc1ccc(cc1)Cn1c(=O)cc(c(=O)c2c1CCC=C2)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/h3,5,7-11H,4,6,12H2,1-2H3
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/h3,5,7-11H,4,6,12H2,1-2H3
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:s1;d1;;;s2;d4;s5;s3;s4d5;s6d9;s7d8;s9;s13;;s14;d14s15;;;s10;s11s15s20;d15;d16;d13;s12s18;s16s19;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s17;s18;s18;s18;s19;s19;s19;s20;s20;/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;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;3.2014,3.0384,0;.6679,3.6236,0;2.7682,1.3891,0;3.4119,1.3882,0;3.5411,4.5041,0;1.0054,5.0898,0;-.5,.0004,0;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;
Duplicates	CHEMBL5190156_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190156_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190156_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190156_t1.sdf