CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186807 (2528672)

Formula C₁₅H₁₆FNO₃

MW 277.3

InChIKey NBQJYELIZSSVQN-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 3.1605

PSA 55.4

MR 73.9527

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.49784

PM7_Total_Energy_ev -3594.34075

PM7_Electronic_Energy_ev -20728.91039

PM7_Dipole_Debye 1.5175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 329.56

PM7_COSMO_Volue_cubic_ang 336.9

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -5.296

PM7_Electronigativity_ev 5.296

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 3.3702975246335014

OPENEYE_Name [[(2~{E},4~{E})-5-(4-fluorophenyl)penta-2,4-dienoyl]amino] butanoate

SMILES c1cc(ccc1C=CC=CC(=O)NOC(=O)CCC)F

Canonical_SMILES CCCC(=O)ONC(=O)/C=C/C=C/c1ccc(cc1)F

InChI 1/C15H16FNO3/c1-2-5-15(19)20-17-14(18)7-4-3-6-12-8-10-13(16)11-9-12/h3-4,6-11H,2,5H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H16FNO3/c1-2-5-15(19)20-17-14(18)7-4-3-6-12-8-10-13(16)11-9-12/h3-4,6-11H,2,5H2,1H3,(H,17,18)/b6-3+,7-4+

AuxInfo 1/1/N:13,15,8,9,14,7,10,1,2,3,4,5,6,11,12,20,16,17,18,19/E:(8,9)(10,11)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;w9;s10;;;s12;s13s14;s11;d11;d12;s12s16;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;1.7321,-4,0;3.4641,-6,0;3.4641,-9,0;3.4641,-7,0;3.4641,-8,0;2.5981,-4.5,0;.866,-4.5,0;4.3301,-5.5,0;2.5981,-5.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;.433,-2.75,0;2.1651,-2.75,0;3.9641,-9,0;2.9641,-9,0;3.4641,-9.5,0;3.9641,-7,0;2.9641,-7,0;2.9641,-8,0;3.9641,-8,0;3.0311,-4.25,0;

Duplicates CHEMBL5186807

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186807.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186807.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186807.sdf

Formula	C₁₅H₁₆FNO₃
MW	277.3
InChIKey	NBQJYELIZSSVQN-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	3.1605
PSA	55.4
MR	73.9527
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.49784
PM7_Total_Energy_ev	-3594.34075
PM7_Electronic_Energy_ev	-20728.91039
PM7_Dipole_Debye	1.5175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	329.56
PM7_COSMO_Volue_cubic_ang	336.9
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-5.296
PM7_Electronigativity_ev	5.296
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	3.3702975246335014
OPENEYE_Name	[[(2~{E},4~{E})-5-(4-fluorophenyl)penta-2,4-dienoyl]amino] butanoate
SMILES	c1cc(ccc1C=CC=CC(=O)NOC(=O)CCC)F
Canonical_SMILES	CCCC(=O)ONC(=O)/C=C/C=C/c1ccc(cc1)F
InChI	1/C15H16FNO3/c1-2-5-15(19)20-17-14(18)7-4-3-6-12-8-10-13(16)11-9-12/h3-4,6-11H,2,5H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H16FNO3/c1-2-5-15(19)20-17-14(18)7-4-3-6-12-8-10-13(16)11-9-12/h3-4,6-11H,2,5H2,1H3,(H,17,18)/b6-3+,7-4+
AuxInfo	1/1/N:13,15,8,9,14,7,10,1,2,3,4,5,6,11,12,20,16,17,18,19/E:(8,9)(10,11)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;w9;s10;;;s12;s13s14;s11;d11;d12;s12s16;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;1.7321,-4,0;3.4641,-6,0;3.4641,-9,0;3.4641,-7,0;3.4641,-8,0;2.5981,-4.5,0;.866,-4.5,0;4.3301,-5.5,0;2.5981,-5.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;.433,-2.75,0;2.1651,-2.75,0;3.9641,-9,0;2.9641,-9,0;3.4641,-9.5,0;3.9641,-7,0;2.9641,-7,0;2.9641,-8,0;3.9641,-8,0;3.0311,-4.25,0;
Duplicates	CHEMBL5186807
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186807.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186807.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186807.sdf