CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196640_t1 (2539456)

Formula C₁₇H₁₉NO₄

MW 301.34

InChIKey IADYTRSSVXNITR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

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 1.22

logP 1.7546

PSA 65.37

MR 84.3775

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.31381

PM7_Total_Energy_ev -3710.2774

PM7_Electronic_Energy_ev -27717.70118

PM7_Dipole_Debye 4.75143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 313.87

PM7_COSMO_Volue_cubic_ang 361.58

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -5.015

PM7_Electronigativity_ev 5.015

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 3.2773292937190512

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

SMILES C1=Cc2c(n(c(=O)cc(c2=O)C(=O)OC)CC3CCC3)CC1

Canonical_SMILES COC(=O)c1cc(=O)n(c2c(c1=O)C=CCC2)CC1CCC1

InChI 1/C17H19NO4/c1-22-17(21)13-9-15(19)18(10-11-5-4-6-11)14-8-3-2-7-12(14)16(13)20/h2,7,9,11H,3-6,8,10H2,1H3

InChI_3D 1S/C17H19NO4/c1-22-17(21)13-9-15(19)18(10-11-5-4-6-11)14-8-3-2-7-12(14)16(13)20/h2,7,9,11H,3-6,8,10H2,1H3

AuxInfo 1/0/N:16,1,2,12,13,14,3,4,11,17,15,5,8,6,9,7,10,18,19,21,20,22/E:(5,6)/rA:41nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:s1;d1;s2;s3;s4d5;s5;s7;;s8;d8s9;;s12;s12;s13s14;;s15;s6s9s17;d9;d10;d7;s10s16;s1;s2;s2;s3;s4;s4;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;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;;1.4674,5.7514,0;1.2423,4.7771,0;2.4417,5.5264,0;2.2167,4.552,0;-.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;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;2.7682,1.3891,0;3.4119,1.3882,0;-.5,.0004,0;1.5799,6.2386,0;.9802,5.8639,0;.7551,4.8896,0;1.1298,4.2899,0;2.9289,5.4138,0;2.5542,6.0135,0;2.7038,4.4395,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;1.3357,2.9594,0;2.31,2.7344,0;

Duplicates CHEMBL5196640_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196640_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196640_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196640_t1.sdf

Formula	C₁₇H₁₉NO₄
MW	301.34
InChIKey	IADYTRSSVXNITR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
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	1.22
logP	1.7546
PSA	65.37
MR	84.3775
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.31381
PM7_Total_Energy_ev	-3710.2774
PM7_Electronic_Energy_ev	-27717.70118
PM7_Dipole_Debye	4.75143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	313.87
PM7_COSMO_Volue_cubic_ang	361.58
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-5.015
PM7_Electronigativity_ev	5.015
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	3.2773292937190512
OPENEYE_Name	methyl 1-(cyclobutylmethyl)-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate
SMILES	C1=Cc2c(n(c(=O)cc(c2=O)C(=O)OC)CC3CCC3)CC1
Canonical_SMILES	COC(=O)c1cc(=O)n(c2c(c1=O)C=CCC2)CC1CCC1
InChI	1/C17H19NO4/c1-22-17(21)13-9-15(19)18(10-11-5-4-6-11)14-8-3-2-7-12(14)16(13)20/h2,7,9,11H,3-6,8,10H2,1H3
InChI_3D	1S/C17H19NO4/c1-22-17(21)13-9-15(19)18(10-11-5-4-6-11)14-8-3-2-7-12(14)16(13)20/h2,7,9,11H,3-6,8,10H2,1H3
AuxInfo	1/0/N:16,1,2,12,13,14,3,4,11,17,15,5,8,6,9,7,10,18,19,21,20,22/E:(5,6)/rA:41nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:s1;d1;s2;s3;s4d5;s5;s7;;s8;d8s9;;s12;s12;s13s14;;s15;s6s9s17;d9;d10;d7;s10s16;s1;s2;s2;s3;s4;s4;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;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;;1.4674,5.7514,0;1.2423,4.7771,0;2.4417,5.5264,0;2.2167,4.552,0;-.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;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;2.7682,1.3891,0;3.4119,1.3882,0;-.5,.0004,0;1.5799,6.2386,0;.9802,5.8639,0;.7551,4.8896,0;1.1298,4.2899,0;2.9289,5.4138,0;2.5542,6.0135,0;2.7038,4.4395,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;1.3357,2.9594,0;2.31,2.7344,0;
Duplicates	CHEMBL5196640_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196640_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196640_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196640_t1.sdf