CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185796_t1 (2527595)

Formula C₁₉H₁₇NO₄

MW 323.35

InChIKey HCKGFKLVBKMJNQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 2.0028

PSA 65.37

MR 91.7505

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.09263

PM7_Total_Energy_ev -3929.06017

PM7_Electronic_Energy_ev -29817.19184

PM7_Dipole_Debye 4.6325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 329.06

PM7_COSMO_Volue_cubic_ang 381.37

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 3.3135044386422976

OPENEYE_Name methyl 1-benzyl-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate

SMILES c1ccc(cc1)Cn2c3c(c(=O)c(cc2=O)C(=O)OC)C=CCC3

Canonical_SMILES COC(=O)c1cc(=O)n(c2c(c1=O)C=CCC2)Cc1ccccc1

InChI 1/C19H17NO4/c1-24-19(23)15-11-17(21)20(12-13-7-3-2-4-8-13)16-10-6-5-9-14(16)18(15)22/h2-5,7-9,11H,6,10,12H2,1H3

InChI_3D 1S/C19H17NO4/c1-24-19(23)15-11-17(21)20(12-13-7-3-2-4-8-13)16-10-6-5-9-14(16)18(15)22/h2-5,7-9,11H,6,10,12H2,1H3

AuxInfo 1/0/N:18,1,3,4,2,5,7,8,6,9,17,19,11,10,14,12,15,13,16,20,21,23,22,24/E:(3,4)(7,8)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;d2;s3;d4;s5;s6;d7s8;s9d10;s10;s13;;s14;d14s15;;s11;s12s15s19;d15;d16;d13;s16s18;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;s9;s17;s18;s18;s18;s19;s19;/rC:2.5003,5.7801,0;3.9567,-.5076,0;3.2336,5.1001,0;1.5431,5.4906,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0074,4.1207,0;1.3169,4.5112,0;3.0895,1.006,0;2.2192,-.5026,0;2.0479,3.8213,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.4461,-3.4087,0;1.8228,2.8469,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;.1776,-2.627,0;2.6128,6.2673,0;4.3887,-.7594,0;3.7116,5.247,0;1.178,5.8321,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;3.374,3.7808,0;.8383,4.3664,0;2.7682,1.3891,0;3.4119,1.3882,0;-.5,.0004,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.31,2.7344,0;1.3357,2.9594,0;

Duplicates CHEMBL5185796_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185796_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185796_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185796_t1.sdf

Formula	C₁₉H₁₇NO₄
MW	323.35
InChIKey	HCKGFKLVBKMJNQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	2.0028
PSA	65.37
MR	91.7505
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.09263
PM7_Total_Energy_ev	-3929.06017
PM7_Electronic_Energy_ev	-29817.19184
PM7_Dipole_Debye	4.6325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	329.06
PM7_COSMO_Volue_cubic_ang	381.37
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	3.3135044386422976
OPENEYE_Name	methyl 1-benzyl-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate
SMILES	c1ccc(cc1)Cn2c3c(c(=O)c(cc2=O)C(=O)OC)C=CCC3
Canonical_SMILES	COC(=O)c1cc(=O)n(c2c(c1=O)C=CCC2)Cc1ccccc1
InChI	1/C19H17NO4/c1-24-19(23)15-11-17(21)20(12-13-7-3-2-4-8-13)16-10-6-5-9-14(16)18(15)22/h2-5,7-9,11H,6,10,12H2,1H3
InChI_3D	1S/C19H17NO4/c1-24-19(23)15-11-17(21)20(12-13-7-3-2-4-8-13)16-10-6-5-9-14(16)18(15)22/h2-5,7-9,11H,6,10,12H2,1H3
AuxInfo	1/0/N:18,1,3,4,2,5,7,8,6,9,17,19,11,10,14,12,15,13,16,20,21,23,22,24/E:(3,4)(7,8)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;d2;s3;d4;s5;s6;d7s8;s9d10;s10;s13;;s14;d14s15;;s11;s12s15s19;d15;d16;d13;s16s18;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;s9;s17;s18;s18;s18;s19;s19;/rC:2.5003,5.7801,0;3.9567,-.5076,0;3.2336,5.1001,0;1.5431,5.4906,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0074,4.1207,0;1.3169,4.5112,0;3.0895,1.006,0;2.2192,-.5026,0;2.0479,3.8213,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.4461,-3.4087,0;1.8228,2.8469,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;.1776,-2.627,0;2.6128,6.2673,0;4.3887,-.7594,0;3.7116,5.247,0;1.178,5.8321,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;3.374,3.7808,0;.8383,4.3664,0;2.7682,1.3891,0;3.4119,1.3882,0;-.5,.0004,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.31,2.7344,0;1.3357,2.9594,0;
Duplicates	CHEMBL5185796_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185796_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185796_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185796_t1.sdf