CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196697_t0 (2539508)

Formula C₂₀H₁₆N₂O₄

MW 348.36

InChIKey RDVBTNKZQYMVMO-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 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.00228

PSA 90.63

MR 98.2408

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.07416

PM7_Total_Energy_ev -4225.2394

PM7_Electronic_Energy_ev -33020.40551

PM7_Dipole_Debye 6.36964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.43

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 337.94

PM7_COSMO_Volue_cubic_ang 403.2

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 9.43

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -5.2525

PM7_Electronigativity_ev 5.2525

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 3.302065380011969

OPENEYE_Name methyl 1-[(4-cyanophenyl)methyl]-5-hydroxy-2-oxo-3~{H}-1-benzazepine-4-carboxylate

SMILES C(#N)c1ccc(cc1)CN2c3ccccc3C(=C(CC2=O)C(=O)OC)O

Canonical_SMILES N#Cc1ccc(cc1)CN1C(=O)CC(=C(c2c1cccc2)O)C(=O)OC

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/h2-9,24H,10,12H2,1H3

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/h2-9,24H,10,12H2,1H3

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:;d2;;;s2;d4;s5;s3;s1s4d5;d6;s7d8;d9s11;s11;d14;;s15;s15s16;;s12;t1;s13s16s20;d16;d17;s14;s17s19;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s19;s20;s20;s25;/rC:2.5566,6.0237,0;3.9567,-.5076,0;3.9596,.4979,0;3.0648,4.3694,0;1.3743,4.7598,0;3.0837,-1.0052,0;2.8386,3.3899,0;1.1481,3.7804,0;3.0895,1.006,0;2.3315,5.0493,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.4461,-3.4087,0;1.654,2.1161,0;2.7816,6.998,0;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;4.3936,.7462,0;3.5428,4.5162,0;1.0092,5.1014,0;3.0816,-1.5052,0;3.2052,3.05,0;.6695,3.6357,0;3.0902,1.506,0;-.3915,-.3111,0;-.391,.3116,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.1412,2.0036,0;1.1669,2.2287,0;2.1262,-2.2574,0;

Duplicates CHEMBL5196697_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196697_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196697_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196697_t0.sdf

Formula	C₂₀H₁₆N₂O₄
MW	348.36
InChIKey	RDVBTNKZQYMVMO-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	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.00228
PSA	90.63
MR	98.2408
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.07416
PM7_Total_Energy_ev	-4225.2394
PM7_Electronic_Energy_ev	-33020.40551
PM7_Dipole_Debye	6.36964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.43
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	337.94
PM7_COSMO_Volue_cubic_ang	403.2
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	9.43
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-5.2525
PM7_Electronigativity_ev	5.2525
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	3.302065380011969
OPENEYE_Name	methyl 1-[(4-cyanophenyl)methyl]-5-hydroxy-2-oxo-3~{H}-1-benzazepine-4-carboxylate
SMILES	C(#N)c1ccc(cc1)CN2c3ccccc3C(=C(CC2=O)C(=O)OC)O
Canonical_SMILES	N#Cc1ccc(cc1)CN1C(=O)CC(=C(c2c1cccc2)O)C(=O)OC
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/h2-9,24H,10,12H2,1H3
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/h2-9,24H,10,12H2,1H3
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:;d2;;;s2;d4;s5;s3;s1s4d5;d6;s7d8;d9s11;s11;d14;;s15;s15s16;;s12;t1;s13s16s20;d16;d17;s14;s17s19;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s19;s20;s20;s25;/rC:2.5566,6.0237,0;3.9567,-.5076,0;3.9596,.4979,0;3.0648,4.3694,0;1.3743,4.7598,0;3.0837,-1.0052,0;2.8386,3.3899,0;1.1481,3.7804,0;3.0895,1.006,0;2.3315,5.0493,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.4461,-3.4087,0;1.654,2.1161,0;2.7816,6.998,0;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;4.3936,.7462,0;3.5428,4.5162,0;1.0092,5.1014,0;3.0816,-1.5052,0;3.2052,3.05,0;.6695,3.6357,0;3.0902,1.506,0;-.3915,-.3111,0;-.391,.3116,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.1412,2.0036,0;1.1669,2.2287,0;2.1262,-2.2574,0;
Duplicates	CHEMBL5196697_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196697_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196697_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196697_t0.sdf