CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186740 (101237)

Formula C₁₇H₃₁F₃O

MW 308.43

InChIKey MAHYXYTYTLCTQD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 14

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.65

logP 6.5991

PSA 17.07

MR 84.224

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.53173

PM7_Total_Energy_ev -4201.17514

PM7_Electronic_Energy_ev -25705.80921

PM7_Dipole_Debye 3.11491

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.985

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 400.97

PM7_COSMO_Volue_cubic_ang 417.78

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 10.985

PM7_Energy_Gap_ev 10.261

PM7_Global_Hardness_ev 5.1305

PM7_Global_Softness_ev 0.19491277653250172

PM7_Chemical_Potential_ev -5.8545

PM7_Electronigativity_ev 5.8545

PM7_Back_Donation_Energy_ev -1.282625

PM7_Electrophilicity_ev 3.3403342997758503

OPENEYE_Name 1,1,1-trifluoroheptadecan-2-one

SMILES C(=O)(CCCCCCCCCCCCCCC)C(F)(F)F

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)C(F)(F)F

InChI 1/C17H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17(18,19)20/h2-15H2,1H3

InChI_3D 1S/C17H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17(18,19)20/h2-15H2,1H3

AuxInfo 1/0/N:2,4,6,8,10,12,14,16,15,13,11,9,7,5,3,1,17,19,20,21,18/E:(18,19,20)/rA:52nCCCCCCCCCCCCCCCCCOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s1;d1;s17;s17;s17;s2;s2;s2;s3;s3;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;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-.5,.866,0;1,0,0;-1.366,.366,0;.366,1.366,0;-1,1.7321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;

Duplicates ChEBI186740

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186740.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186740.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186740.sdf

Formula	C₁₇H₃₁F₃O
MW	308.43
InChIKey	MAHYXYTYTLCTQD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	14
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.65
logP	6.5991
PSA	17.07
MR	84.224
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.53173
PM7_Total_Energy_ev	-4201.17514
PM7_Electronic_Energy_ev	-25705.80921
PM7_Dipole_Debye	3.11491
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.985
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	400.97
PM7_COSMO_Volue_cubic_ang	417.78
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	10.985
PM7_Energy_Gap_ev	10.261
PM7_Global_Hardness_ev	5.1305
PM7_Global_Softness_ev	0.19491277653250172
PM7_Chemical_Potential_ev	-5.8545
PM7_Electronigativity_ev	5.8545
PM7_Back_Donation_Energy_ev	-1.282625
PM7_Electrophilicity_ev	3.3403342997758503
OPENEYE_Name	1,1,1-trifluoroheptadecan-2-one
SMILES	C(=O)(CCCCCCCCCCCCCCC)C(F)(F)F
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)C(F)(F)F
InChI	1/C17H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17(18,19)20/h2-15H2,1H3
InChI_3D	1S/C17H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17(18,19)20/h2-15H2,1H3
AuxInfo	1/0/N:2,4,6,8,10,12,14,16,15,13,11,9,7,5,3,1,17,19,20,21,18/E:(18,19,20)/rA:52nCCCCCCCCCCCCCCCCCOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s1;d1;s17;s17;s17;s2;s2;s2;s3;s3;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;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-.5,.866,0;1,0,0;-1.366,.366,0;.366,1.366,0;-1,1.7321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;
Duplicates	ChEBI186740
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186740.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186740.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186740.sdf