CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07553 (7014)

Formula C₁₅H₁₈F₃NO₂

MW 301.31

InChIKey KRCXZGYVOZSCSF-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 4.1701

PSA 46.17

MR 74.7947

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.02588

PM7_Total_Energy_ev -4260.34446

PM7_Electronic_Energy_ev -24435.91292

PM7_Dipole_Debye 3.19014

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 338.64

PM7_COSMO_Volue_cubic_ang 355.1

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.917901085243119

OPENEYE_Name 9,9,9-trifluoro-8-oxo-~{N}-phenyl-nonanamide

SMILES c1ccc(cc1)NC(=O)CCCCCCC(=O)C(F)(F)F

Canonical_SMILES O=C(Nc1ccccc1)CCCCCCC(=O)C(F)(F)F

InChI 1/C15H18F3NO2/c16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,21)/f/h19H

InChI_3D 1S/C15H18F3NO2/c16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,21)

AuxInfo 1/1/N:13,14,1,2,3,11,12,4,5,9,10,6,7,8,15,19,20,21,16,17,18/E:(4,5)(8,9)(16,17,18)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9;s10;s11;s12s13;s7;s6s8;d7;d8;s15;s15;s15;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,10.5104,0;-.866,3.5104,0;-.866,9.5104,0;-.866,4.5104,0;-.866,8.5104,0;-.866,5.5104,0;-.866,7.5104,0;-.866,6.5104,0;-1.7321,11.0104,0;0,3.0104,0;0,11.0104,0;-1.7321,3.0104,0;-2.2321,10.1444,0;-1.2321,11.8764,0;-2.5981,11.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,6.5104,0;-.366,6.5104,0;.433,3.2604,0;

Duplicates DB07553

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07553.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07553.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07553.sdf

Formula	C₁₅H₁₈F₃NO₂
MW	301.31
InChIKey	KRCXZGYVOZSCSF-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	4.1701
PSA	46.17
MR	74.7947
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.02588
PM7_Total_Energy_ev	-4260.34446
PM7_Electronic_Energy_ev	-24435.91292
PM7_Dipole_Debye	3.19014
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	338.64
PM7_COSMO_Volue_cubic_ang	355.1
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.917901085243119
OPENEYE_Name	9,9,9-trifluoro-8-oxo-~{N}-phenyl-nonanamide
SMILES	c1ccc(cc1)NC(=O)CCCCCCC(=O)C(F)(F)F
Canonical_SMILES	O=C(Nc1ccccc1)CCCCCCC(=O)C(F)(F)F
InChI	1/C15H18F3NO2/c16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,21)/f/h19H
InChI_3D	1S/C15H18F3NO2/c16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,21)
AuxInfo	1/1/N:13,14,1,2,3,11,12,4,5,9,10,6,7,8,15,19,20,21,16,17,18/E:(4,5)(8,9)(16,17,18)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9;s10;s11;s12s13;s7;s6s8;d7;d8;s15;s15;s15;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,10.5104,0;-.866,3.5104,0;-.866,9.5104,0;-.866,4.5104,0;-.866,8.5104,0;-.866,5.5104,0;-.866,7.5104,0;-.866,6.5104,0;-1.7321,11.0104,0;0,3.0104,0;0,11.0104,0;-1.7321,3.0104,0;-2.2321,10.1444,0;-1.2321,11.8764,0;-2.5981,11.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,6.5104,0;-.366,6.5104,0;.433,3.2604,0;
Duplicates	DB07553
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07553.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07553.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07553.sdf