CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198984 (2541936)

Formula C₁₄H₁₈FNO₂

MW 251.3

InChIKey LSOUNQHPJFJTGF-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.584

PSA 52.32

MR 67.7149

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.25143

PM7_Total_Energy_ev -3205.48249

PM7_Electronic_Energy_ev -20069.81964

PM7_Dipole_Debye 5.35685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.614

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 282.32

PM7_COSMO_Volue_cubic_ang 304.08

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 9.614

PM7_Energy_Gap_ev 9.076

PM7_Global_Hardness_ev 4.538

PM7_Global_Softness_ev 0.22036139268400176

PM7_Chemical_Potential_ev -5.076

PM7_Electronigativity_ev 5.076

PM7_Back_Donation_Energy_ev -1.1345

PM7_Electrophilicity_ev 2.838891141472014

OPENEYE_Name 4-(cyclohexylmethoxy)-2-fluoro-benzamide

SMILES c1cc(cc(c1C(=O)N)F)OCC2CCCCC2

Canonical_SMILES NC(=O)c1ccc(cc1F)OCC1CCCCC1

InChI 1/C14H18FNO2/c15-13-8-11(6-7-12(13)14(16)17)18-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H2,16,17)/f/h16H2

InChI_3D 1S/C14H18FNO2/c15-13-8-11(6-7-12(13)14(16)17)18-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H2,16,17)

AuxInfo 1/1/N:8,9,10,11,12,2,1,3,14,13,5,4,6,7,18,15,16,17/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;s8;s9;s10;s11s12;s13;s7;d7;s5s14;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;6.095,1.0119,0;5.4518,.2462,0;5.7589,1.9538,0;4.4625,.4241,0;4.7696,2.1317,0;4.1164,1.3678,0;2.5995,.495,0;-1.7379,3.0001,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;6.5291,1.26,0;6.4155,.6281,0;5.8845,-.0045,0;5.2797,-.2232,0;5.7611,2.4538,0;6.2518,2.038,0;4.4618,-.0759,0;3.9701,.337,0;4.3384,2.3849,0;4.9431,2.6006,0;3.797,1.7525,0;2.8489,.0616,0;2.3502,.9284,0;-1.3057,3.2514,0;-2.1717,3.2489,0;

Duplicates CHEMBL5198984

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198984.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198984.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198984.sdf

Formula	C₁₄H₁₈FNO₂
MW	251.3
InChIKey	LSOUNQHPJFJTGF-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.584
PSA	52.32
MR	67.7149
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.25143
PM7_Total_Energy_ev	-3205.48249
PM7_Electronic_Energy_ev	-20069.81964
PM7_Dipole_Debye	5.35685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.614
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	282.32
PM7_COSMO_Volue_cubic_ang	304.08
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	9.614
PM7_Energy_Gap_ev	9.076
PM7_Global_Hardness_ev	4.538
PM7_Global_Softness_ev	0.22036139268400176
PM7_Chemical_Potential_ev	-5.076
PM7_Electronigativity_ev	5.076
PM7_Back_Donation_Energy_ev	-1.1345
PM7_Electrophilicity_ev	2.838891141472014
OPENEYE_Name	4-(cyclohexylmethoxy)-2-fluoro-benzamide
SMILES	c1cc(cc(c1C(=O)N)F)OCC2CCCCC2
Canonical_SMILES	NC(=O)c1ccc(cc1F)OCC1CCCCC1
InChI	1/C14H18FNO2/c15-13-8-11(6-7-12(13)14(16)17)18-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H2,16,17)/f/h16H2
InChI_3D	1S/C14H18FNO2/c15-13-8-11(6-7-12(13)14(16)17)18-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H2,16,17)
AuxInfo	1/1/N:8,9,10,11,12,2,1,3,14,13,5,4,6,7,18,15,16,17/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;s8;s9;s10;s11s12;s13;s7;d7;s5s14;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;6.095,1.0119,0;5.4518,.2462,0;5.7589,1.9538,0;4.4625,.4241,0;4.7696,2.1317,0;4.1164,1.3678,0;2.5995,.495,0;-1.7379,3.0001,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;6.5291,1.26,0;6.4155,.6281,0;5.8845,-.0045,0;5.2797,-.2232,0;5.7611,2.4538,0;6.2518,2.038,0;4.4618,-.0759,0;3.9701,.337,0;4.3384,2.3849,0;4.9431,2.6006,0;3.797,1.7525,0;2.8489,.0616,0;2.3502,.9284,0;-1.3057,3.2514,0;-2.1717,3.2489,0;
Duplicates	CHEMBL5198984
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198984.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198984.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198984.sdf