CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196697_t1 (2539509)

Formula C₂₀H₁₆N₂O₄

MW 348.36

InChIKey SAPKUTUVGCLOKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 1.87448

PSA 89.16

MR 96.4655

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.00781

PM7_Total_Energy_ev -4224.03753

PM7_Electronic_Energy_ev -32426.90651

PM7_Dipole_Debye 7.47392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -1.385

PM7_COSMO_Area_square_ang 354.21

PM7_COSMO_Volue_cubic_ang 409.18

PM7_Electron_Affinity_ev 1.385

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -5.231

PM7_Electronigativity_ev 5.231

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 3.5573792251690066

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

SMILES C(#N)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)Cc1ccc(cc1)C#N

InChI 1/C20H16N2O4/c1-26-20(25)16-10-18(23)22(12-14-8-6-13(11-21)7-9-14)17-5-3-2-4-15(17)19(16)24/h2,4,6-10H,3,5,12H2,1H3

InChI_3D 1S/C20H16N2O4/c1-26-20(25)16-10-18(23)22(12-14-8-6-13(11-21)7-9-14)17-5-3-2-4-15(17)19(16)24/h2,4,6-10H,3,5,12H2,1H3

AuxInfo 1/0/N:19,2,3,6,9,4,5,7,8,18,1,20,10,12,11,15,13,16,14,17,21,22,23,25,24,26/E:(6,7)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;s2;;;d2;d4;s5;s3;s1s4d5;s6;s7d8;s9d11;s11;s14;;s15;d15s16;;s12;t1;s13s16s20;d16;d17;d14;s17s19;s2;s3;s3;s4;s5;s6;s7;s8;s9;s9;s18;s19;s19;s19;s20;s20;/rC:2.7254,6.7544,0;3.9567,-.5076,0;3.9596,.4979,0;3.2336,5.1001,0;1.5431,5.4906,0;3.0837,-1.0052,0;3.0074,4.1207,0;1.3169,4.5112,0;3.0895,1.006,0;2.5003,5.7801,0;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;2.9504,7.7288,0;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;3.7116,5.247,0;1.178,5.8321,0;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 CHEMBL5196697_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196697_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196697_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196697_t1.sdf

Formula	C₂₀H₁₆N₂O₄
MW	348.36
InChIKey	SAPKUTUVGCLOKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	1.87448
PSA	89.16
MR	96.4655
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.00781
PM7_Total_Energy_ev	-4224.03753
PM7_Electronic_Energy_ev	-32426.90651
PM7_Dipole_Debye	7.47392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-1.385
PM7_COSMO_Area_square_ang	354.21
PM7_COSMO_Volue_cubic_ang	409.18
PM7_Electron_Affinity_ev	1.385
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-5.231
PM7_Electronigativity_ev	5.231
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	3.5573792251690066
OPENEYE_Name	methyl 1-[(4-cyanophenyl)methyl]-2,5-dioxo-8,9-dihydro-1-benzazepine-4-carboxylate
SMILES	C(#N)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)Cc1ccc(cc1)C#N
InChI	1/C20H16N2O4/c1-26-20(25)16-10-18(23)22(12-14-8-6-13(11-21)7-9-14)17-5-3-2-4-15(17)19(16)24/h2,4,6-10H,3,5,12H2,1H3
InChI_3D	1S/C20H16N2O4/c1-26-20(25)16-10-18(23)22(12-14-8-6-13(11-21)7-9-14)17-5-3-2-4-15(17)19(16)24/h2,4,6-10H,3,5,12H2,1H3
AuxInfo	1/0/N:19,2,3,6,9,4,5,7,8,18,1,20,10,12,11,15,13,16,14,17,21,22,23,25,24,26/E:(6,7)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;s2;;;d2;d4;s5;s3;s1s4d5;s6;s7d8;s9d11;s11;s14;;s15;d15s16;;s12;t1;s13s16s20;d16;d17;d14;s17s19;s2;s3;s3;s4;s5;s6;s7;s8;s9;s9;s18;s19;s19;s19;s20;s20;/rC:2.7254,6.7544,0;3.9567,-.5076,0;3.9596,.4979,0;3.2336,5.1001,0;1.5431,5.4906,0;3.0837,-1.0052,0;3.0074,4.1207,0;1.3169,4.5112,0;3.0895,1.006,0;2.5003,5.7801,0;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;2.9504,7.7288,0;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;3.7116,5.247,0;1.178,5.8321,0;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	CHEMBL5196697_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196697_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196697_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196697_t1.sdf