CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08880 (8506)

Formula C₁₂H₉F₃N₂O₂

MW 270.21

InChIKey UTNUDOFZCWSZMS-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.07248

PSA 73.12

MR 61.0245

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.159

PM7_Total_Energy_ev -3955.8679

PM7_Electronic_Energy_ev -21305.12839

PM7_Dipole_Debye 4.581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.765

PM7_LUMO_Energy_ev -1.17

PM7_COSMO_Area_square_ang 275.62

PM7_COSMO_Volue_cubic_ang 291.13

PM7_Electron_Affinity_ev 1.17

PM7_Ionization_Energy_ev 9.765

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -5.4675

PM7_Electronigativity_ev 5.4675

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 3.4780170157068064

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

SMILES C(#N)C(=C(C)O)C(=O)Nc1ccc(cc1)C(F)(F)F

Canonical_SMILES N#C/C(=C(/O)C)/C(=O)Nc1ccc(cc1)C(F)(F)F

InChI 1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-

AuxInfo 1/1/N:11,2,3,4,5,1,9,6,7,8,10,12,17,18,19,13,14,16,15/E:(2,3)(4,5)(13,14,15)/F:m/E:m/rA:28nCCCCCCCCCCCCNNOOFFFHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1;w8;s8;s9;s6;t1;s7s10;d10;s9;s12;s12;s12;s2;s3;s4;s5;s11;s11;s11;s14;s16;/rC:-1.7321,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.5104,0;0,5.0104,0;-.866,3.5104,0;.866,4.5104,0;0,-1,0;-2.5981,5.5104,0;0,3.0104,0;-1.7321,3.0104,0;0,6.0104,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,4.0774,0;1.116,4.9434,0;1.299,4.2604,0;.433,3.2604,0;-.433,6.2604,0;

Duplicates DB08880

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08880.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08880.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08880.sdf

Formula	C₁₂H₉F₃N₂O₂
MW	270.21
InChIKey	UTNUDOFZCWSZMS-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.07248
PSA	73.12
MR	61.0245
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.159
PM7_Total_Energy_ev	-3955.8679
PM7_Electronic_Energy_ev	-21305.12839
PM7_Dipole_Debye	4.581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.765
PM7_LUMO_Energy_ev	-1.17
PM7_COSMO_Area_square_ang	275.62
PM7_COSMO_Volue_cubic_ang	291.13
PM7_Electron_Affinity_ev	1.17
PM7_Ionization_Energy_ev	9.765
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-5.4675
PM7_Electronigativity_ev	5.4675
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	3.4780170157068064
OPENEYE_Name	(~{Z})-2-cyano-3-hydroxy-~{N}-[4-(trifluoromethyl)phenyl]but-2-enamide
SMILES	C(#N)C(=C(C)O)C(=O)Nc1ccc(cc1)C(F)(F)F
Canonical_SMILES	N#C/C(=C(/O)C)/C(=O)Nc1ccc(cc1)C(F)(F)F
InChI	1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
AuxInfo	1/1/N:11,2,3,4,5,1,9,6,7,8,10,12,17,18,19,13,14,16,15/E:(2,3)(4,5)(13,14,15)/F:m/E:m/rA:28nCCCCCCCCCCCCNNOOFFFHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1;w8;s8;s9;s6;t1;s7s10;d10;s9;s12;s12;s12;s2;s3;s4;s5;s11;s11;s11;s14;s16;/rC:-1.7321,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.5104,0;0,5.0104,0;-.866,3.5104,0;.866,4.5104,0;0,-1,0;-2.5981,5.5104,0;0,3.0104,0;-1.7321,3.0104,0;0,6.0104,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,4.0774,0;1.116,4.9434,0;1.299,4.2604,0;.433,3.2604,0;-.433,6.2604,0;
Duplicates	DB08880
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08880.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08880.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08880.sdf