CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189113_t0 (2531152)

Formula C₁₉H₁₆FNO₄

MW 341.34

InChIKey QVVMULPYCODDRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.2697

PSA 66.84

MR 93.4838

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.60732

PM7_Total_Energy_ev -4382.40529

PM7_Electronic_Energy_ev -32902.45966

PM7_Dipole_Debye 1.89557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 326.63

PM7_COSMO_Volue_cubic_ang 384.96

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 3.0584024273011297

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

SMILES c1ccc2c(c1)C(=C(CC(=O)N2Cc3ccccc3F)C(=O)OC)O

Canonical_SMILES COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)Cc1ccccc1F

InChI 1/C19H16FNO4/c1-25-19(24)14-10-17(22)21(11-12-6-2-4-8-15(12)20)16-9-5-3-7-13(16)18(14)23/h2-9,23H,10-11H2,1H3

InChI_3D 1S/C19H16FNO4/c1-25-19(24)14-10-17(22)21(11-12-6-2-4-8-15(12)20)16-9-5-3-7-13(16)18(14)23/h2-9,23H,10-11H2,1H3

AuxInfo 1/0/N:18,2,1,4,3,6,5,8,7,17,19,10,9,14,12,11,15,13,16,25,20,21,23,22,24/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;d13;;s14;s14s15;;s10;s11s15s19;d15;d16;s13;s16s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s23;/rC:3.9567,-.5076,0;1.367,4.7483,0;3.9596,.4979,0;2.3216,5.0462,0;3.0837,-1.0052,0;1.142,3.7739,0;3.0895,1.006,0;3.0587,4.3628,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;2.8412,3.3814,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.4461,-3.4087,0;1.654,2.1161,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;.1776,-2.627,0;3.5745,2.7015,0;4.3887,-.7594,0;1.0003,5.0883,0;4.3936,.7462,0;2.432,5.5339,0;3.0816,-1.5052,0;.664,3.6271,0;3.0902,1.506,0;3.536,4.5117,0;-.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 CHEMBL5189113_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189113_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189113_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189113_t0.sdf

Formula	C₁₉H₁₆FNO₄
MW	341.34
InChIKey	QVVMULPYCODDRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.2697
PSA	66.84
MR	93.4838
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.60732
PM7_Total_Energy_ev	-4382.40529
PM7_Electronic_Energy_ev	-32902.45966
PM7_Dipole_Debye	1.89557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	326.63
PM7_COSMO_Volue_cubic_ang	384.96
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	3.0584024273011297
OPENEYE_Name	methyl 1-[(2-fluorophenyl)methyl]-5-hydroxy-2-oxo-3~{H}-1-benzazepine-4-carboxylate
SMILES	c1ccc2c(c1)C(=C(CC(=O)N2Cc3ccccc3F)C(=O)OC)O
Canonical_SMILES	COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)Cc1ccccc1F
InChI	1/C19H16FNO4/c1-25-19(24)14-10-17(22)21(11-12-6-2-4-8-15(12)20)16-9-5-3-7-13(16)18(14)23/h2-9,23H,10-11H2,1H3
InChI_3D	1S/C19H16FNO4/c1-25-19(24)14-10-17(22)21(11-12-6-2-4-8-15(12)20)16-9-5-3-7-13(16)18(14)23/h2-9,23H,10-11H2,1H3
AuxInfo	1/0/N:18,2,1,4,3,6,5,8,7,17,19,10,9,14,12,11,15,13,16,25,20,21,23,22,24/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;d13;;s14;s14s15;;s10;s11s15s19;d15;d16;s13;s16s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s23;/rC:3.9567,-.5076,0;1.367,4.7483,0;3.9596,.4979,0;2.3216,5.0462,0;3.0837,-1.0052,0;1.142,3.7739,0;3.0895,1.006,0;3.0587,4.3628,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;2.8412,3.3814,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.4461,-3.4087,0;1.654,2.1161,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;.1776,-2.627,0;3.5745,2.7015,0;4.3887,-.7594,0;1.0003,5.0883,0;4.3936,.7462,0;2.432,5.5339,0;3.0816,-1.5052,0;.664,3.6271,0;3.0902,1.506,0;3.536,4.5117,0;-.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	CHEMBL5189113_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189113_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189113_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189113_t0.sdf