CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07805 (7290)

Formula C₁₂H₁₃ClF₃NO

MW 279.69

InChIKey QCQZFHOGRCQNIH-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.9819

PSA 29.1

MR 64.7137

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.7042

PM7_Total_Energy_ev -3796.29758

PM7_Electronic_Energy_ev -21412.89752

PM7_Dipole_Debye 6.97738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.557

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 280.09

PM7_COSMO_Volue_cubic_ang 309.18

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 9.557

PM7_Energy_Gap_ev 8.812

PM7_Global_Hardness_ev 4.406

PM7_Global_Softness_ev 0.22696323195642307

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -1.1015

PM7_Electrophilicity_ev 3.010985133908307

OPENEYE_Name 3-chloro-2,2-dimethyl-~{N}-[4-(trifluoromethyl)phenyl]propanamide

SMILES c1cc(ccc1C(F)(F)F)NC(=O)C(C)(C)CCl

Canonical_SMILES ClCC(C(=O)Nc1ccc(cc1)C(F)(F)F)(C)C

InChI 1/C12H13ClF3NO/c1-11(2,7-13)10(18)17-9-5-3-8(4-6-9)12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C12H13ClF3NO/c1-11(2,7-13)10(18)17-9-5-3-8(4-6-9)12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)

AuxInfo 1/1/N:8,9,1,2,3,4,10,5,6,7,12,11,18,15,16,17,13,14/E:(1,2)(3,4)(5,6)(14,15,16)/F:m/E:m/rA:31nCCCCCCCCCCCCNOFFFClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7s8s9s10;s6s7;d7;s11;s11;s11;s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,3.5104,0;1.866,4.5104,0;.866,5.5104,0;-.134,4.5104,0;0,-1,0;.866,4.5104,0;0,3.0104,0;1.7321,3.0104,0;1,-1,0;-1,-1,0;0,-2,0;-1.134,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.866,4.0104,0;1.866,5.0104,0;2.366,4.5104,0;1.366,5.5104,0;.366,5.5104,0;.866,6.0104,0;-.134,4.0104,0;-.134,5.0104,0;-.433,3.2604,0;

Duplicates DB07805

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07805.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07805.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07805.sdf

Formula	C₁₂H₁₃ClF₃NO
MW	279.69
InChIKey	QCQZFHOGRCQNIH-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.9819
PSA	29.1
MR	64.7137
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.7042
PM7_Total_Energy_ev	-3796.29758
PM7_Electronic_Energy_ev	-21412.89752
PM7_Dipole_Debye	6.97738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.557
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	280.09
PM7_COSMO_Volue_cubic_ang	309.18
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	9.557
PM7_Energy_Gap_ev	8.812
PM7_Global_Hardness_ev	4.406
PM7_Global_Softness_ev	0.22696323195642307
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-1.1015
PM7_Electrophilicity_ev	3.010985133908307
OPENEYE_Name	3-chloro-2,2-dimethyl-~{N}-[4-(trifluoromethyl)phenyl]propanamide
SMILES	c1cc(ccc1C(F)(F)F)NC(=O)C(C)(C)CCl
Canonical_SMILES	ClCC(C(=O)Nc1ccc(cc1)C(F)(F)F)(C)C
InChI	1/C12H13ClF3NO/c1-11(2,7-13)10(18)17-9-5-3-8(4-6-9)12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C12H13ClF3NO/c1-11(2,7-13)10(18)17-9-5-3-8(4-6-9)12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)
AuxInfo	1/1/N:8,9,1,2,3,4,10,5,6,7,12,11,18,15,16,17,13,14/E:(1,2)(3,4)(5,6)(14,15,16)/F:m/E:m/rA:31nCCCCCCCCCCCCNOFFFClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7s8s9s10;s6s7;d7;s11;s11;s11;s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,3.5104,0;1.866,4.5104,0;.866,5.5104,0;-.134,4.5104,0;0,-1,0;.866,4.5104,0;0,3.0104,0;1.7321,3.0104,0;1,-1,0;-1,-1,0;0,-2,0;-1.134,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.866,4.0104,0;1.866,5.0104,0;2.366,4.5104,0;1.366,5.5104,0;.366,5.5104,0;.866,6.0104,0;-.134,4.0104,0;-.134,5.0104,0;-.433,3.2604,0;
Duplicates	DB07805
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07805.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07805.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07805.sdf