CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12928 (10692)

Formula C₁₃H₁₆F₃NO₂

MW 275.27

InChIKey QLZOWJNFLXSDSH-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.1391

PSA 38.33

MR 64.5317

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.17998

PM7_Total_Energy_ev -3987.36191

PM7_Electronic_Energy_ev -22458.80279

PM7_Dipole_Debye 5.76559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.025

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 305.25

PM7_COSMO_Volue_cubic_ang 320.2

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 10.025

PM7_Energy_Gap_ev 9.182

PM7_Global_Hardness_ev 4.591

PM7_Global_Softness_ev 0.21781746896101067

PM7_Chemical_Potential_ev -5.434

PM7_Electronigativity_ev 5.434

PM7_Back_Donation_Energy_ev -1.14775

PM7_Electrophilicity_ev 3.2158958832498366

OPENEYE_Name 4-methoxy-~{N}-[[4-(trifluoromethyl)phenyl]methyl]butanamide

SMILES c1cc(ccc1CNC(=O)CCCOC)C(F)(F)F

Canonical_SMILES COCCCC(=O)NCc1ccc(cc1)C(F)(F)F

InChI 1/C13H16F3NO2/c1-19-8-2-3-12(18)17-9-10-4-6-11(7-5-10)13(14,15)16/h4-7H,2-3,8-9H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C13H16F3NO2/c1-19-8-2-3-12(18)17-9-10-4-6-11(7-5-10)13(14,15)16/h4-7H,2-3,8-9H2,1H3,(H,17,18)

AuxInfo 1/1/N:8,11,10,1,2,3,4,12,9,5,6,7,13,17,18,19,14,15,16/E:(4,5)(6,7)(14,15,16)/F:m/E:m/rA:35nCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s10;s11;s6;s7s9;d7;s8s12;s13;s13;s13;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;.866,-7.5,0;0,-1,0;.866,-3.5,0;.866,-4.5,0;.866,-5.5,0;0,3.0104,0;0,-2,0;1.7321,-2,0;.866,-6.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-7.5,0;1.366,-7.5,0;.866,-8,0;.5,-1,0;-.5,-1,0;1.366,-3.5,0;.366,-3.5,0;1.366,-4.5,0;.366,-4.5,0;.366,-5.5,0;1.366,-5.5,0;-.433,-2.25,0;

Duplicates DB12928

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12928.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12928.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12928.sdf

Formula	C₁₃H₁₆F₃NO₂
MW	275.27
InChIKey	QLZOWJNFLXSDSH-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.1391
PSA	38.33
MR	64.5317
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.17998
PM7_Total_Energy_ev	-3987.36191
PM7_Electronic_Energy_ev	-22458.80279
PM7_Dipole_Debye	5.76559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.025
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	305.25
PM7_COSMO_Volue_cubic_ang	320.2
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	10.025
PM7_Energy_Gap_ev	9.182
PM7_Global_Hardness_ev	4.591
PM7_Global_Softness_ev	0.21781746896101067
PM7_Chemical_Potential_ev	-5.434
PM7_Electronigativity_ev	5.434
PM7_Back_Donation_Energy_ev	-1.14775
PM7_Electrophilicity_ev	3.2158958832498366
OPENEYE_Name	4-methoxy-~{N}-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILES	c1cc(ccc1CNC(=O)CCCOC)C(F)(F)F
Canonical_SMILES	COCCCC(=O)NCc1ccc(cc1)C(F)(F)F
InChI	1/C13H16F3NO2/c1-19-8-2-3-12(18)17-9-10-4-6-11(7-5-10)13(14,15)16/h4-7H,2-3,8-9H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C13H16F3NO2/c1-19-8-2-3-12(18)17-9-10-4-6-11(7-5-10)13(14,15)16/h4-7H,2-3,8-9H2,1H3,(H,17,18)
AuxInfo	1/1/N:8,11,10,1,2,3,4,12,9,5,6,7,13,17,18,19,14,15,16/E:(4,5)(6,7)(14,15,16)/F:m/E:m/rA:35nCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s10;s11;s6;s7s9;d7;s8s12;s13;s13;s13;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;.866,-7.5,0;0,-1,0;.866,-3.5,0;.866,-4.5,0;.866,-5.5,0;0,3.0104,0;0,-2,0;1.7321,-2,0;.866,-6.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-7.5,0;1.366,-7.5,0;.866,-8,0;.5,-1,0;-.5,-1,0;1.366,-3.5,0;.366,-3.5,0;1.366,-4.5,0;.366,-4.5,0;.366,-5.5,0;1.366,-5.5,0;-.433,-2.25,0;
Duplicates	DB12928
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12928.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12928.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12928.sdf