CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196208_t0 (2538962)

Formula C₂₀H₁₈FNO₅

MW 371.37

InChIKey DAYKFVSBYABUDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.2783

PSA 76.07

MR 99.9758

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.59347

PM7_Total_Energy_ev -4827.24309

PM7_Electronic_Energy_ev -37512.83573

PM7_Dipole_Debye 5.35675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 349.32

PM7_COSMO_Volue_cubic_ang 416.83

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 3.0727679366650174

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

SMILES c1ccc2c(c1)C(=C(CC(=O)N2Cc3ccc(c(c3)F)OC)C(=O)OC)O

Canonical_SMILES COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)Cc1ccc(c(c1)F)OC

InChI 1/C20H18FNO5/c1-26-17-8-7-12(9-15(17)21)11-22-16-6-4-3-5-13(16)19(24)14(10-18(22)23)20(25)27-2/h3-9,24H,10-11H2,1-2H3

InChI_3D 1S/C20H18FNO5/c1-26-17-8-7-12(9-15(17)21)11-22-16-6-4-3-5-13(16)19(24)14(10-18(22)23)20(25)27-2/h3-9,24H,10-11H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,5,4,6,7,17,20,9,8,14,12,10,11,15,13,16,27,21,22,24,23,25,26/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;s8;d13;;s14;s14s15;;;s9;s10s15s20;d15;d16;s13;s11s18;s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;2.835,3.3842,0;3.0895,1.006,0;3.0643,4.3576,0;1.145,3.7772,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;2.3302,5.0442,0;1.3668,4.7575,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;1.8313,6.7029,0;-.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;2.5596,6.0176,0;.1776,-2.627,0;.6365,5.4407,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.2002,3.0426,0;3.0902,1.506,0;3.5429,4.5023,0;.6671,3.6303,0;-.3915,-.3111,0;-.391,.3116,0;1.4886,6.3387,0;2.1739,7.067,0;1.4672,7.0455,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;1.1669,2.2287,0;2.1412,2.0036,0;2.1262,-2.2574,0;

Duplicates CHEMBL5196208_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196208_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196208_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196208_t0.sdf

Formula	C₂₀H₁₈FNO₅
MW	371.37
InChIKey	DAYKFVSBYABUDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.2783
PSA	76.07
MR	99.9758
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.59347
PM7_Total_Energy_ev	-4827.24309
PM7_Electronic_Energy_ev	-37512.83573
PM7_Dipole_Debye	5.35675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	349.32
PM7_COSMO_Volue_cubic_ang	416.83
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	3.0727679366650174
OPENEYE_Name	methyl 1-[(3-fluoro-4-methoxy-phenyl)methyl]-5-hydroxy-2-oxo-3~{H}-1-benzazepine-4-carboxylate
SMILES	c1ccc2c(c1)C(=C(CC(=O)N2Cc3ccc(c(c3)F)OC)C(=O)OC)O
Canonical_SMILES	COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)Cc1ccc(c(c1)F)OC
InChI	1/C20H18FNO5/c1-26-17-8-7-12(9-15(17)21)11-22-16-6-4-3-5-13(16)19(24)14(10-18(22)23)20(25)27-2/h3-9,24H,10-11H2,1-2H3
InChI_3D	1S/C20H18FNO5/c1-26-17-8-7-12(9-15(17)21)11-22-16-6-4-3-5-13(16)19(24)14(10-18(22)23)20(25)27-2/h3-9,24H,10-11H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,5,4,6,7,17,20,9,8,14,12,10,11,15,13,16,27,21,22,24,23,25,26/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;s8;d13;;s14;s14s15;;;s9;s10s15s20;d15;d16;s13;s11s18;s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;2.835,3.3842,0;3.0895,1.006,0;3.0643,4.3576,0;1.145,3.7772,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;2.3302,5.0442,0;1.3668,4.7575,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;1.8313,6.7029,0;-.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;2.5596,6.0176,0;.1776,-2.627,0;.6365,5.4407,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.2002,3.0426,0;3.0902,1.506,0;3.5429,4.5023,0;.6671,3.6303,0;-.3915,-.3111,0;-.391,.3116,0;1.4886,6.3387,0;2.1739,7.067,0;1.4672,7.0455,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;1.1669,2.2287,0;2.1412,2.0036,0;2.1262,-2.2574,0;
Duplicates	CHEMBL5196208_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196208_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196208_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196208_t0.sdf