CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16759_t0 (13094)

Formula C₁₁H₉ClF₃NO₂

MW 279.65

InChIKey GNYIJZMBLZXJEJ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

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 2.83

logP 3.3494

PSA 46.17

MR 60.5807

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.07853

PM7_Total_Energy_ev -3914.49491

PM7_Electronic_Energy_ev -21126.39897

PM7_Dipole_Debye 7.42702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 269.16

PM7_COSMO_Volue_cubic_ang 287.1

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -5.175

PM7_Electronigativity_ev 5.175

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 3.1851361798287345

OPENEYE_Name ~{N}-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-butanamide

SMILES c1cc(c(cc1NC(=O)CC(=O)C)C(F)(F)F)Cl

Canonical_SMILES O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)CC(=O)C

InChI 1/C11H9ClF3NO2/c1-6(17)4-10(18)16-7-2-3-9(12)8(5-7)11(13,14)15/h2-3,5H,4H2,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C11H9ClF3NO2/c1-6(17)4-10(18)16-7-2-3-9(12)8(5-7)11(13,14)15/h2-3,5H,4H2,1H3,(H,16,18)

AuxInfo 1/1/N:9,1,2,10,3,7,5,4,6,8,11,18,15,16,17,12,13,14/E:(13,14,15)/F:m/E:m/rA:27nCCCCCCCCCCCNOOFFFClHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s7;s7s8;s4;s5s8;d7;d8;s11;s11;s11;s6;s1;s2;s3;s9;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;.866,-1.5,0;1.7321,-4,0;.866,-2.5,0;1.735,2.0001,0;0,-1,0;0,-4,0;1.7321,-1,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4821,-4.433,0;1.9821,-3.567,0;2.1651,-4.25,0;.366,-2.5,0;1.366,-2.5,0;-.433,-1.25,0;

Duplicates DB16759_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16759_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16759_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16759_t0.sdf

Formula	C₁₁H₉ClF₃NO₂
MW	279.65
InChIKey	GNYIJZMBLZXJEJ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
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	2.83
logP	3.3494
PSA	46.17
MR	60.5807
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.07853
PM7_Total_Energy_ev	-3914.49491
PM7_Electronic_Energy_ev	-21126.39897
PM7_Dipole_Debye	7.42702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	269.16
PM7_COSMO_Volue_cubic_ang	287.1
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-5.175
PM7_Electronigativity_ev	5.175
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	3.1851361798287345
OPENEYE_Name	~{N}-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-butanamide
SMILES	c1cc(c(cc1NC(=O)CC(=O)C)C(F)(F)F)Cl
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)CC(=O)C
InChI	1/C11H9ClF3NO2/c1-6(17)4-10(18)16-7-2-3-9(12)8(5-7)11(13,14)15/h2-3,5H,4H2,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C11H9ClF3NO2/c1-6(17)4-10(18)16-7-2-3-9(12)8(5-7)11(13,14)15/h2-3,5H,4H2,1H3,(H,16,18)
AuxInfo	1/1/N:9,1,2,10,3,7,5,4,6,8,11,18,15,16,17,12,13,14/E:(13,14,15)/F:m/E:m/rA:27nCCCCCCCCCCCNOOFFFClHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s7;s7s8;s4;s5s8;d7;d8;s11;s11;s11;s6;s1;s2;s3;s9;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;.866,-1.5,0;1.7321,-4,0;.866,-2.5,0;1.735,2.0001,0;0,-1,0;0,-4,0;1.7321,-1,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4821,-4.433,0;1.9821,-3.567,0;2.1651,-4.25,0;.366,-2.5,0;1.366,-2.5,0;-.433,-1.25,0;
Duplicates	DB16759_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16759_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16759_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16759_t0.sdf