CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183400 (98214)

Formula C₁₂H₁₃ClF₃NO₂

MW 295.69

InChIKey KUUJNADZSJUOQR-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 4.2962

PSA 38.33

MR 66.6087

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.13514

PM7_Total_Energy_ev -4091.18805

PM7_Electronic_Energy_ev -25480.50052

PM7_Dipole_Debye 3.41836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 272.64

PM7_COSMO_Volue_cubic_ang 319.19

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -5.113

PM7_Electronigativity_ev 5.113

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 3.0865134592680046

OPENEYE_Name ~{N}-[2-chloro-6-(trifluoromethoxy)phenyl]-2,2-dimethyl-propanamide

SMILES c1cc(c(c(c1)Cl)NC(=O)C(C)(C)C)OC(F)(F)F

Canonical_SMILES Clc1cccc(c1NC(=O)C(C)(C)C)OC(F)(F)F

InChI 1/C12H13ClF3NO2/c1-11(2,3)10(18)17-9-7(13)5-4-6-8(9)19-12(14,15)16/h4-6H,1-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C12H13ClF3NO2/c1-11(2,3)10(18)17-9-7(13)5-4-6-8(9)19-12(14,15)16/h4-6H,1-3H3,(H,17,18)

AuxInfo 1/1/N:8,9,10,1,3,2,6,5,4,7,11,12,19,16,17,18,13,14,15/E:(1,2,3)(14,15,16)/F:m/E:m/rA:32nCCCCCCCCCCCCNOOFFFClHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s7s8s9s10;;s4s7;d7;s5s12;s12;s12;s12;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7379,3.0001,0;2.108,4.3651,0;3.1029,2.6301,0;3.4729,3.995,0;2.6054,3.4976,0;2.3803,-1.3797,0;1.735,2.0001,0;.8734,3.5027,0;2.3818,-.3797,0;1.3803,-1.3782,0;3.3803,-1.3811,0;2.3789,-2.3797,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.6743,4.1164,0;2.5417,4.6138,0;1.8593,4.7988,0;3.5366,2.8788,0;3.3516,2.1963,0;2.6691,2.3814,0;3.2242,4.4288,0;3.7217,3.5613,0;3.9067,4.2437,0;2.1673,1.7489,0;

Duplicates ChEBI183400

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183400.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183400.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183400.sdf

Formula	C₁₂H₁₃ClF₃NO₂
MW	295.69
InChIKey	KUUJNADZSJUOQR-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	4.2962
PSA	38.33
MR	66.6087
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.13514
PM7_Total_Energy_ev	-4091.18805
PM7_Electronic_Energy_ev	-25480.50052
PM7_Dipole_Debye	3.41836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	272.64
PM7_COSMO_Volue_cubic_ang	319.19
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-5.113
PM7_Electronigativity_ev	5.113
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	3.0865134592680046
OPENEYE_Name	~{N}-[2-chloro-6-(trifluoromethoxy)phenyl]-2,2-dimethyl-propanamide
SMILES	c1cc(c(c(c1)Cl)NC(=O)C(C)(C)C)OC(F)(F)F
Canonical_SMILES	Clc1cccc(c1NC(=O)C(C)(C)C)OC(F)(F)F
InChI	1/C12H13ClF3NO2/c1-11(2,3)10(18)17-9-7(13)5-4-6-8(9)19-12(14,15)16/h4-6H,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C12H13ClF3NO2/c1-11(2,3)10(18)17-9-7(13)5-4-6-8(9)19-12(14,15)16/h4-6H,1-3H3,(H,17,18)
AuxInfo	1/1/N:8,9,10,1,3,2,6,5,4,7,11,12,19,16,17,18,13,14,15/E:(1,2,3)(14,15,16)/F:m/E:m/rA:32nCCCCCCCCCCCCNOOFFFClHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s7s8s9s10;;s4s7;d7;s5s12;s12;s12;s12;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7379,3.0001,0;2.108,4.3651,0;3.1029,2.6301,0;3.4729,3.995,0;2.6054,3.4976,0;2.3803,-1.3797,0;1.735,2.0001,0;.8734,3.5027,0;2.3818,-.3797,0;1.3803,-1.3782,0;3.3803,-1.3811,0;2.3789,-2.3797,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.6743,4.1164,0;2.5417,4.6138,0;1.8593,4.7988,0;3.5366,2.8788,0;3.3516,2.1963,0;2.6691,2.3814,0;3.2242,4.4288,0;3.7217,3.5613,0;3.9067,4.2437,0;2.1673,1.7489,0;
Duplicates	ChEBI183400
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183400.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183400.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183400.sdf