CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06481 (5878)

Formula C₁₅H₁₁F₃N₂O₂

MW 308.26

InChIKey IRELROQHIPLASX-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 4

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 2.78

logP 3.46598

PSA 73.12

MR 73.6075

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.2134

PM7_Total_Energy_ev -4349.76095

PM7_Electronic_Energy_ev -25602.26612

PM7_Dipole_Debye 4.78389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.74

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 318.97

PM7_COSMO_Volue_cubic_ang 347.78

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 9.74

PM7_Energy_Gap_ev 8.576

PM7_Global_Hardness_ev 4.288

PM7_Global_Softness_ev 0.2332089552238806

PM7_Chemical_Potential_ev -5.452

PM7_Electronigativity_ev 5.452

PM7_Back_Donation_Energy_ev -1.072

PM7_Electrophilicity_ev 3.4659869402985075

OPENEYE_Name (~{Z})-2-cyano-3-hydroxy-~{N}-[4-(trifluoromethyl)phenyl]hept-2-en-6-ynamide

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

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

InChI 1/C15H11F3N2O2/c1-2-3-4-13(21)12(9-19)14(22)20-11-7-5-10(6-8-11)15(16,17)18/h1,5-8,21H,3-4H2,(H,20,22)/f/h20H

InChI_3D 1S/C15H11F3N2O2/c1-2-3-4-13(21)12(9-19)14(22)20-11-7-5-10(6-8-11)15(16,17)18/h1,5-8,21H,3-4H2,(H,20,22)/b13-12-

AuxInfo 1/1/N:1,2,13,14,4,5,6,7,3,8,9,10,11,12,15,20,21,22,16,17,19,18/E:(5,6)(7,8)(16,17,18)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHH/rB:t1;;;;d4;s5;s4d5;s6d7;s3;w10;s10;s2;s11s13;s8;t3;s9s12;d12;s11;s15;s15;s15;s1;s4;s5;s6;s7;s13;s13;s14;s14;s17;s19;/rC:5.1962,3.0104,0;4.3301,3.5104,0;0,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;1.7321,5.0104,0;.866,3.5104,0;3.4641,4.0104,0;2.5981,4.5104,0;0,-1,0;-.866,5.5104,0;0,3.0104,0;1.7321,3.0104,0;1.7321,6.0104,0;1,-1,0;-1,-1,0;0,-2,0;5.6292,2.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,4.4434,0;3.2141,3.5774,0;2.3481,4.0774,0;2.8481,4.9434,0;-.433,3.2604,0;1.299,6.2604,0;

Duplicates DB06481

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06481.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06481.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06481.sdf

Formula	C₁₅H₁₁F₃N₂O₂
MW	308.26
InChIKey	IRELROQHIPLASX-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	4
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	2.78
logP	3.46598
PSA	73.12
MR	73.6075
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.2134
PM7_Total_Energy_ev	-4349.76095
PM7_Electronic_Energy_ev	-25602.26612
PM7_Dipole_Debye	4.78389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.74
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	318.97
PM7_COSMO_Volue_cubic_ang	347.78
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	9.74
PM7_Energy_Gap_ev	8.576
PM7_Global_Hardness_ev	4.288
PM7_Global_Softness_ev	0.2332089552238806
PM7_Chemical_Potential_ev	-5.452
PM7_Electronigativity_ev	5.452
PM7_Back_Donation_Energy_ev	-1.072
PM7_Electrophilicity_ev	3.4659869402985075
OPENEYE_Name	(~{Z})-2-cyano-3-hydroxy-~{N}-[4-(trifluoromethyl)phenyl]hept-2-en-6-ynamide
SMILES	C#CCCC(=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F)O
Canonical_SMILES	N#C/C(=C(CCC#C)/O)/C(=O)Nc1ccc(cc1)C(F)(F)F
InChI	1/C15H11F3N2O2/c1-2-3-4-13(21)12(9-19)14(22)20-11-7-5-10(6-8-11)15(16,17)18/h1,5-8,21H,3-4H2,(H,20,22)/f/h20H
InChI_3D	1S/C15H11F3N2O2/c1-2-3-4-13(21)12(9-19)14(22)20-11-7-5-10(6-8-11)15(16,17)18/h1,5-8,21H,3-4H2,(H,20,22)/b13-12-
AuxInfo	1/1/N:1,2,13,14,4,5,6,7,3,8,9,10,11,12,15,20,21,22,16,17,19,18/E:(5,6)(7,8)(16,17,18)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHH/rB:t1;;;;d4;s5;s4d5;s6d7;s3;w10;s10;s2;s11s13;s8;t3;s9s12;d12;s11;s15;s15;s15;s1;s4;s5;s6;s7;s13;s13;s14;s14;s17;s19;/rC:5.1962,3.0104,0;4.3301,3.5104,0;0,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;1.7321,5.0104,0;.866,3.5104,0;3.4641,4.0104,0;2.5981,4.5104,0;0,-1,0;-.866,5.5104,0;0,3.0104,0;1.7321,3.0104,0;1.7321,6.0104,0;1,-1,0;-1,-1,0;0,-2,0;5.6292,2.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,4.4434,0;3.2141,3.5774,0;2.3481,4.0774,0;2.8481,4.9434,0;-.433,3.2604,0;1.299,6.2604,0;
Duplicates	DB06481
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06481.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06481.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06481.sdf