CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16759_t1 (13095)

Formula C₁₁H₉ClF₃NO₂

MW 279.65

InChIKey ZVNOBKYUXYYPKX-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 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 3.8321

PSA 49.33

MR 61.4785

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.27242

PM7_Total_Energy_ev -3914.39139

PM7_Electronic_Energy_ev -20806.82188

PM7_Dipole_Debye 5.39123

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 270.28

PM7_COSMO_Volue_cubic_ang 285.21

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -5.277

PM7_Electronigativity_ev 5.277

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 3.3198293991416308

OPENEYE_Name (~{Z})-~{N}-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-but-2-enamide

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

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

InChI 1/C11H9ClF3NO2/c1-6(17)4-10(18)16-7-2-3-9(12)8(5-7)11(13,14)15/h2-5,17H,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/h2-5,17H,1H3,(H,16,18)/b6-4-

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;w7s8;s4;s5s8;s7;d8;s11;s11;s11;s6;s1;s2;s3;s9;s9;s9;s10;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-3,0;.866,-1.5,0;2.5981,-2.5,0;.866,-2.5,0;1.735,2.0001,0;0,-1,0;1.7321,-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;2.3481,-2.067,0;2.8481,-2.933,0;3.0311,-2.25,0;.433,-2.75,0;-.433,-1.25,0;1.299,-4.25,0;

Duplicates DB16759_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16759_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16759_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16759_t1.sdf

Formula	C₁₁H₉ClF₃NO₂
MW	279.65
InChIKey	ZVNOBKYUXYYPKX-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	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	3.8321
PSA	49.33
MR	61.4785
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.27242
PM7_Total_Energy_ev	-3914.39139
PM7_Electronic_Energy_ev	-20806.82188
PM7_Dipole_Debye	5.39123
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	270.28
PM7_COSMO_Volue_cubic_ang	285.21
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-5.277
PM7_Electronigativity_ev	5.277
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	3.3198293991416308
OPENEYE_Name	(~{Z})-~{N}-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-but-2-enamide
SMILES	c1cc(c(cc1NC(=O)C=C(C)O)C(F)(F)F)Cl
Canonical_SMILES	C/C(=C/C(=O)Nc1ccc(c(c1)C(F)(F)F)Cl)/O
InChI	1/C11H9ClF3NO2/c1-6(17)4-10(18)16-7-2-3-9(12)8(5-7)11(13,14)15/h2-5,17H,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/h2-5,17H,1H3,(H,16,18)/b6-4-
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;w7s8;s4;s5s8;s7;d8;s11;s11;s11;s6;s1;s2;s3;s9;s9;s9;s10;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-3,0;.866,-1.5,0;2.5981,-2.5,0;.866,-2.5,0;1.735,2.0001,0;0,-1,0;1.7321,-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;2.3481,-2.067,0;2.8481,-2.933,0;3.0311,-2.25,0;.433,-2.75,0;-.433,-1.25,0;1.299,-4.25,0;
Duplicates	DB16759_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16759_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16759_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16759_t1.sdf