CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185033_t1 (2526789)

Formula C₂₀H₁₉NO₅

MW 353.37

InChIKey MJKRXZOHPZZZJG-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 -119.33376

PM7_Total_Energy_ev -4374.03377

PM7_Electronic_Energy_ev -34838.22164

PM7_Dipole_Debye 4.92333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -1.299

PM7_COSMO_Area_square_ang 346.81

PM7_COSMO_Volue_cubic_ang 413.05

PM7_Electron_Affinity_ev 1.299

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 3.4342873368146214

OPENEYE_Name methyl 1-[(3-methoxyphenyl)methyl]-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate

SMILES C1=Cc2c(n(c(=O)cc(c2=O)C(=O)OC)Cc3cccc(c3)OC)CC1

Canonical_SMILES COc1cccc(c1)Cn1c(=O)cc(c(=O)c2c1CCC=C2)C(=O)OC

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

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

AuxInfo 1/0/N:18,19,1,2,3,5,7,4,6,8,17,20,10,12,9,14,11,15,13,16,21,22,24,23,25,26/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s2;s3;;s4;s5d8;s6d9;d7s8;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;1.5384,5.4798,0;3.0837,-1.0052,0;1.3176,4.5044,0;3.0895,1.006,0;2.4993,5.775,0;3.0088,4.1164,0;2.2192,-.5026,0;2.0479,3.8213,0;2.222,.5029,0;3.2393,5.0948,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;4.9275,4.7075,0;-.4461,-3.4087,0;1.8228,2.8469,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;4.1952,5.3885,0;.1776,-2.627,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;1.1717,5.8197,0;3.0816,-1.5052,0;.8396,4.3576,0;2.7682,1.3891,0;3.4119,1.3882,0;2.6096,6.2626,0;3.3739,3.7749,0;-.5,.0004,0;4.587,4.3413,0;5.268,5.0736,0;5.2936,4.3669,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.31,2.7344,0;1.3357,2.9594,0;

Duplicates CHEMBL5185033_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185033_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185033_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185033_t1.sdf

Formula	C₂₀H₁₉NO₅
MW	353.37
InChIKey	MJKRXZOHPZZZJG-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	-119.33376
PM7_Total_Energy_ev	-4374.03377
PM7_Electronic_Energy_ev	-34838.22164
PM7_Dipole_Debye	4.92333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-1.299
PM7_COSMO_Area_square_ang	346.81
PM7_COSMO_Volue_cubic_ang	413.05
PM7_Electron_Affinity_ev	1.299
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	3.4342873368146214
OPENEYE_Name	methyl 1-[(3-methoxyphenyl)methyl]-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate
SMILES	C1=Cc2c(n(c(=O)cc(c2=O)C(=O)OC)Cc3cccc(c3)OC)CC1
Canonical_SMILES	COc1cccc(c1)Cn1c(=O)cc(c(=O)c2c1CCC=C2)C(=O)OC
InChI	1/C20H19NO5/c1-25-14-7-5-6-13(10-14)12-21-17-9-4-3-8-15(17)19(23)16(11-18(21)22)20(24)26-2/h3,5-8,10-11H,4,9,12H2,1-2H3
InChI_3D	1S/C20H19NO5/c1-25-14-7-5-6-13(10-14)12-21-17-9-4-3-8-15(17)19(23)16(11-18(21)22)20(24)26-2/h3,5-8,10-11H,4,9,12H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,5,7,4,6,8,17,20,10,12,9,14,11,15,13,16,21,22,24,23,25,26/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s2;s3;;s4;s5d8;s6d9;d7s8;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;1.5384,5.4798,0;3.0837,-1.0052,0;1.3176,4.5044,0;3.0895,1.006,0;2.4993,5.775,0;3.0088,4.1164,0;2.2192,-.5026,0;2.0479,3.8213,0;2.222,.5029,0;3.2393,5.0948,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;4.9275,4.7075,0;-.4461,-3.4087,0;1.8228,2.8469,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;4.1952,5.3885,0;.1776,-2.627,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;1.1717,5.8197,0;3.0816,-1.5052,0;.8396,4.3576,0;2.7682,1.3891,0;3.4119,1.3882,0;2.6096,6.2626,0;3.3739,3.7749,0;-.5,.0004,0;4.587,4.3413,0;5.268,5.0736,0;5.2936,4.3669,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.31,2.7344,0;1.3357,2.9594,0;
Duplicates	CHEMBL5185033_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185033_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185033_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185033_t1.sdf