CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190692_t1 (2532940)

Formula C₁₆H₁₇NO₄

MW 287.31

InChIKey JVDOERNBNSSSFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

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 0.72

logP 1.3645

PSA 65.37

MR 79.5705

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.79294

PM7_Total_Energy_ev -3560.18593

PM7_Electronic_Energy_ev -25556.90929

PM7_Dipole_Debye 4.74611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 300.96

PM7_COSMO_Volue_cubic_ang 341.72

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -5.0365

PM7_Electronigativity_ev 5.0365

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 3.2947567541239122

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

SMILES C1=Cc2c(n(c(=O)cc(c2=O)C(=O)OC)CC3CC3)CC1

Canonical_SMILES COC(=O)c1cc(=O)n(c2c(c1=O)C=CCC2)CC1CC1

InChI 1/C16H17NO4/c1-21-16(20)12-8-14(18)17(9-10-6-7-10)13-5-3-2-4-11(13)15(12)19/h2,4,8,10H,3,5-7,9H2,1H3

InChI_3D 1S/C16H17NO4/c1-21-16(20)12-8-14(18)17(9-10-6-7-10)13-5-3-2-4-11(13)15(12)19/h2,4,8,10H,3,5-7,9H2,1H3

AuxInfo 1/0/N:15,1,2,3,4,12,13,11,16,14,5,8,6,9,7,10,17,18,20,19,21/E:(6,7)/rA:38nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:s1;d1;s2;s3;s4d5;s5;s7;;s8;d8s9;;s12;s12s13;;s14;s6s9s16;d9;d10;d7;s10s15;s1;s2;s2;s3;s4;s4;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;/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;;3.2172,4.5002,0;2.7636,5.3914,0;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;3.6954,4.6463,0;3.2783,4.004,0;2.3984,5.7329,0;3.1632,5.692,0;1.7566,4.7478,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.31,2.7344,0;1.3357,2.9594,0;

Duplicates CHEMBL5190692_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190692_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190692_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190692_t1.sdf

Formula	C₁₆H₁₇NO₄
MW	287.31
InChIKey	JVDOERNBNSSSFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
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	0.72
logP	1.3645
PSA	65.37
MR	79.5705
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.79294
PM7_Total_Energy_ev	-3560.18593
PM7_Electronic_Energy_ev	-25556.90929
PM7_Dipole_Debye	4.74611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	300.96
PM7_COSMO_Volue_cubic_ang	341.72
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-5.0365
PM7_Electronigativity_ev	5.0365
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	3.2947567541239122
OPENEYE_Name	methyl 1-(cyclopropylmethyl)-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate
SMILES	C1=Cc2c(n(c(=O)cc(c2=O)C(=O)OC)CC3CC3)CC1
Canonical_SMILES	COC(=O)c1cc(=O)n(c2c(c1=O)C=CCC2)CC1CC1
InChI	1/C16H17NO4/c1-21-16(20)12-8-14(18)17(9-10-6-7-10)13-5-3-2-4-11(13)15(12)19/h2,4,8,10H,3,5-7,9H2,1H3
InChI_3D	1S/C16H17NO4/c1-21-16(20)12-8-14(18)17(9-10-6-7-10)13-5-3-2-4-11(13)15(12)19/h2,4,8,10H,3,5-7,9H2,1H3
AuxInfo	1/0/N:15,1,2,3,4,12,13,11,16,14,5,8,6,9,7,10,17,18,20,19,21/E:(6,7)/rA:38nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:s1;d1;s2;s3;s4d5;s5;s7;;s8;d8s9;;s12;s12s13;;s14;s6s9s16;d9;d10;d7;s10s15;s1;s2;s2;s3;s4;s4;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;/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;;3.2172,4.5002,0;2.7636,5.3914,0;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;3.6954,4.6463,0;3.2783,4.004,0;2.3984,5.7329,0;3.1632,5.692,0;1.7566,4.7478,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.31,2.7344,0;1.3357,2.9594,0;
Duplicates	CHEMBL5190692_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190692_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190692_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190692_t1.sdf