CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177655 (93920)

Formula C₁₉H₃₃F₃O₂

MW 350.47

InChIKey MRWIAFJLUOHGPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 17

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.77

logP 6.1277

PSA 37.3

MR 94.5258

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.96443

PM7_Total_Energy_ev -4768.64071

PM7_Electronic_Energy_ev -35981.51147

PM7_Dipole_Debye 3.47248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.735

PM7_LUMO_Energy_ev 0.437

PM7_COSMO_Area_square_ang 375.25

PM7_COSMO_Volue_cubic_ang 468.7

PM7_Electron_Affinity_ev -0.437

PM7_Ionization_Energy_ev 9.735

PM7_Energy_Gap_ev 10.172

PM7_Global_Hardness_ev 5.086

PM7_Global_Softness_ev 0.19661816751867872

PM7_Chemical_Potential_ev -4.649

PM7_Electronigativity_ev 4.649

PM7_Back_Donation_Energy_ev -1.2715

PM7_Electrophilicity_ev 2.1247739874164373

OPENEYE_Name (~{Z})-1,1,1-trifluoro-19-hydroxy-nonadec-10-en-3-one

SMILES C(=CCCCCCCCCO)CCCCCCC(=O)CC(F)(F)F

Canonical_SMILES OCCCCCCCC/C=CCCCCCCC(=O)CC(F)(F)F

InChI 1/C19H33F3O2/c20-19(21,22)17-18(24)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23/h1,3,23H,2,4-17H2

InChI_3D 1S/C19H33F3O2/c20-19(21,22)17-18(24)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23/h1,3,23H,2,4-17H2/b3-1-

AuxInfo 1/0/N:2,5,1,9,4,12,8,14,11,15,13,16,10,17,6,18,7,3,19,22,23,24,21,20/E:(20,21,22)/rA:57nCCCCCCCCCCCCCCCCCCCOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s3;s4;s5;s6;s8;s9;s10s11;s12;s14;s15;s16;s17;s7;d3;s18;s19;s19;s19;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-.5,-.866,0;-3.5,6.0622,0;-.5,.866,0;0,-1.7321,0;-3,5.1962,0;-4.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;-2.5,4.3301,0;-1.5,2.5981,0;1,-3.4641,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;-5.5,6.0622,0;-3,6.9282,0;4,-8.6603,0;-5.5,5.0622,0;-5.5,7.0622,0;-6.5,6.0622,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-4.5,5.5622,0;-4.5,6.5622,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.5,-8.6603,0;

Duplicates ChEBI177655

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177655.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177655.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177655.sdf

Formula	C₁₉H₃₃F₃O₂
MW	350.47
InChIKey	MRWIAFJLUOHGPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	17
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.77
logP	6.1277
PSA	37.3
MR	94.5258
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.96443
PM7_Total_Energy_ev	-4768.64071
PM7_Electronic_Energy_ev	-35981.51147
PM7_Dipole_Debye	3.47248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.735
PM7_LUMO_Energy_ev	0.437
PM7_COSMO_Area_square_ang	375.25
PM7_COSMO_Volue_cubic_ang	468.7
PM7_Electron_Affinity_ev	-0.437
PM7_Ionization_Energy_ev	9.735
PM7_Energy_Gap_ev	10.172
PM7_Global_Hardness_ev	5.086
PM7_Global_Softness_ev	0.19661816751867872
PM7_Chemical_Potential_ev	-4.649
PM7_Electronigativity_ev	4.649
PM7_Back_Donation_Energy_ev	-1.2715
PM7_Electrophilicity_ev	2.1247739874164373
OPENEYE_Name	(~{Z})-1,1,1-trifluoro-19-hydroxy-nonadec-10-en-3-one
SMILES	C(=CCCCCCCCCO)CCCCCCC(=O)CC(F)(F)F
Canonical_SMILES	OCCCCCCCC/C=CCCCCCCC(=O)CC(F)(F)F
InChI	1/C19H33F3O2/c20-19(21,22)17-18(24)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23/h1,3,23H,2,4-17H2
InChI_3D	1S/C19H33F3O2/c20-19(21,22)17-18(24)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23/h1,3,23H,2,4-17H2/b3-1-
AuxInfo	1/0/N:2,5,1,9,4,12,8,14,11,15,13,16,10,17,6,18,7,3,19,22,23,24,21,20/E:(20,21,22)/rA:57nCCCCCCCCCCCCCCCCCCCOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s3;s4;s5;s6;s8;s9;s10s11;s12;s14;s15;s16;s17;s7;d3;s18;s19;s19;s19;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-.5,-.866,0;-3.5,6.0622,0;-.5,.866,0;0,-1.7321,0;-3,5.1962,0;-4.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;-2.5,4.3301,0;-1.5,2.5981,0;1,-3.4641,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;-5.5,6.0622,0;-3,6.9282,0;4,-8.6603,0;-5.5,5.0622,0;-5.5,7.0622,0;-6.5,6.0622,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-4.5,5.5622,0;-4.5,6.5622,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.5,-8.6603,0;
Duplicates	ChEBI177655
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177655.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177655.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177655.sdf