CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191692 (2534023)

Formula C₁₆H₁₅FN₂O₃

MW 302.31

InChIKey QRCLRSSVTVMTOK-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.2557

PSA 67.43

MR 78.5729

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.70117

PM7_Total_Energy_ev -3891.35578

PM7_Electronic_Energy_ev -24821.15313

PM7_Dipole_Debye 5.27129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 328.48

PM7_COSMO_Volue_cubic_ang 350.59

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 3.0665981611846096

OPENEYE_Name 4-fluoro-~{N}-[(4-methoxyphenyl)methylcarbamoyl]benzamide

SMILES c1cc(ccc1C(=O)NC(=O)NCc2ccc(cc2)OC)F

Canonical_SMILES COc1ccc(cc1)CNC(=O)NC(=O)c1ccc(cc1)F

InChI 1/C16H15FN2O3/c1-22-14-8-2-11(3-9-14)10-18-16(21)19-15(20)12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H2,18,19,20,21)/f/h18-19H

InChI_3D 1S/C16H15FN2O3/c1-22-14-8-2-11(3-9-14)10-18-16(21)19-15(20)12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H2,18,19,20,21)

AuxInfo 1/1/N:15,3,4,1,2,7,8,5,6,16,10,9,12,11,13,14,22,18,17,19,20,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;;;s10;s13s14;s14s16;d13;d14;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-5.4975,0;.8646,-5.4975,0;2.5996,-6.5027,0;.8646,-6.5027,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7321,-5,0;1.7321,-7.0104,0;0,2.0104,0;0,-1,0;.866,-2.5,0;2.5981,-8.5104,0;1.7321,-4,0;.866,-1.5,0;1.7321,-3,0;-.866,-1.5,0;0,-3,0;1.7321,-8.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-5.2469,0;.4319,-5.2469,0;3.0333,-6.7514,0;.4308,-6.7514,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-8.0774,0;2.3481,-8.9434,0;3.0311,-8.7604,0;1.2321,-4,0;2.2321,-4,0;1.299,-1.25,0;2.1651,-2.75,0;

Duplicates CHEMBL5191692

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191692.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191692.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191692.sdf

Formula	C₁₆H₁₅FN₂O₃
MW	302.31
InChIKey	QRCLRSSVTVMTOK-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.2557
PSA	67.43
MR	78.5729
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.70117
PM7_Total_Energy_ev	-3891.35578
PM7_Electronic_Energy_ev	-24821.15313
PM7_Dipole_Debye	5.27129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	328.48
PM7_COSMO_Volue_cubic_ang	350.59
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	3.0665981611846096
OPENEYE_Name	4-fluoro-~{N}-[(4-methoxyphenyl)methylcarbamoyl]benzamide
SMILES	c1cc(ccc1C(=O)NC(=O)NCc2ccc(cc2)OC)F
Canonical_SMILES	COc1ccc(cc1)CNC(=O)NC(=O)c1ccc(cc1)F
InChI	1/C16H15FN2O3/c1-22-14-8-2-11(3-9-14)10-18-16(21)19-15(20)12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H2,18,19,20,21)/f/h18-19H
InChI_3D	1S/C16H15FN2O3/c1-22-14-8-2-11(3-9-14)10-18-16(21)19-15(20)12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H2,18,19,20,21)
AuxInfo	1/1/N:15,3,4,1,2,7,8,5,6,16,10,9,12,11,13,14,22,18,17,19,20,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;;;s10;s13s14;s14s16;d13;d14;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-5.4975,0;.8646,-5.4975,0;2.5996,-6.5027,0;.8646,-6.5027,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7321,-5,0;1.7321,-7.0104,0;0,2.0104,0;0,-1,0;.866,-2.5,0;2.5981,-8.5104,0;1.7321,-4,0;.866,-1.5,0;1.7321,-3,0;-.866,-1.5,0;0,-3,0;1.7321,-8.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-5.2469,0;.4319,-5.2469,0;3.0333,-6.7514,0;.4308,-6.7514,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-8.0774,0;2.3481,-8.9434,0;3.0311,-8.7604,0;1.2321,-4,0;2.2321,-4,0;1.299,-1.25,0;2.1651,-2.75,0;
Duplicates	CHEMBL5191692
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191692.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191692.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191692.sdf