CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191381 (2533699)

Formula C₂₀H₂₉F₃O

MW 342.45

InChIKey KIIOAJWDNCHGLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 13

Unbranched_Chain 18

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 6.51

logP 6.8734

PSA 17.07

MR 96.749

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.41105

PM7_Total_Energy_ev -4540.07824

PM7_Electronic_Energy_ev -34972.30248

PM7_Dipole_Debye 2.74901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 358.72

PM7_COSMO_Volue_cubic_ang 468.35

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -4.8525

PM7_Electronigativity_ev 4.8525

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 2.8257237789511582

OPENEYE_Name (6~{Z},9~{Z},12~{E},14~{Z})-1,1,1-trifluoroicosa-6,9,12,14-tetraen-2-one

SMILES C(=CCC=CCC=CCCCC(=O)C(F)(F)F)C=CCCCCC

Canonical_SMILES CCCCC/C=CC=CC/C=CC/C=CCCCC(=O)C(F)(F)F

InChI 1/C20H29F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)20(21,22)23/h6-9,11-12,14-15H,2-5,10,13,16-18H2,1H3

InChI_3D 1S/C20H29F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)20(21,22)23/h6-9,11-12,14-15H,2-5,10,13,16-18H2,1H3/b7-6-,9-8+,12-11-,15-14-

AuxInfo 1/0/N:10,16,19,17,13,4,2,1,3,11,5,6,12,7,8,14,18,15,9,20,22,23,24,21/E:(21,22,23)/rA:53nCCCCCCCCCCCCCCCCCCCCOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6s7;s4;s8;s9;s10;s13;s14s15;s16s17;s9;d9;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;1.5,2.5981,0;2.5,4.3301,0;3.5,4.3301,0;5.5,7.7942,0;-4,-5.1962,0;0,1.7321,0;2,3.4641,0;-2,-1.7321,0;4,5.1962,0;5,6.9282,0;-3.5,-4.3301,0;-2.5,-2.5981,0;4.5,6.0622,0;-3,-3.4641,0;5,8.6603,0;6.5,7.7942,0;4.134,8.1603,0;5.866,9.1602,0;4.5,9.5263,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.25,3.0311,0;1.75,2.1651,0;2.25,4.7631,0;3.75,3.8971,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-4.25,-5.6292,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;-2.433,-1.4821,0;-1.567,-1.9821,0;3.567,5.4462,0;4.433,4.9462,0;5.433,6.6782,0;4.567,7.1782,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-2.933,-2.3481,0;-2.067,-2.8481,0;4.067,6.3122,0;4.933,5.8122,0;-2.567,-3.7141,0;-3.433,-3.2141,0;

Duplicates CHEMBL5191381

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191381.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191381.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191381.sdf

Formula	C₂₀H₂₉F₃O
MW	342.45
InChIKey	KIIOAJWDNCHGLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	13
Unbranched_Chain	18
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	6.51
logP	6.8734
PSA	17.07
MR	96.749
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.41105
PM7_Total_Energy_ev	-4540.07824
PM7_Electronic_Energy_ev	-34972.30248
PM7_Dipole_Debye	2.74901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	358.72
PM7_COSMO_Volue_cubic_ang	468.35
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-4.8525
PM7_Electronigativity_ev	4.8525
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	2.8257237789511582
OPENEYE_Name	(6~{Z},9~{Z},12~{E},14~{Z})-1,1,1-trifluoroicosa-6,9,12,14-tetraen-2-one
SMILES	C(=CCC=CCC=CCCCC(=O)C(F)(F)F)C=CCCCCC
Canonical_SMILES	CCCCC/C=CC=CC/C=CC/C=CCCCC(=O)C(F)(F)F
InChI	1/C20H29F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)20(21,22)23/h6-9,11-12,14-15H,2-5,10,13,16-18H2,1H3
InChI_3D	1S/C20H29F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)20(21,22)23/h6-9,11-12,14-15H,2-5,10,13,16-18H2,1H3/b7-6-,9-8+,12-11-,15-14-
AuxInfo	1/0/N:10,16,19,17,13,4,2,1,3,11,5,6,12,7,8,14,18,15,9,20,22,23,24,21/E:(21,22,23)/rA:53nCCCCCCCCCCCCCCCCCCCCOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6s7;s4;s8;s9;s10;s13;s14s15;s16s17;s9;d9;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;1.5,2.5981,0;2.5,4.3301,0;3.5,4.3301,0;5.5,7.7942,0;-4,-5.1962,0;0,1.7321,0;2,3.4641,0;-2,-1.7321,0;4,5.1962,0;5,6.9282,0;-3.5,-4.3301,0;-2.5,-2.5981,0;4.5,6.0622,0;-3,-3.4641,0;5,8.6603,0;6.5,7.7942,0;4.134,8.1603,0;5.866,9.1602,0;4.5,9.5263,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.25,3.0311,0;1.75,2.1651,0;2.25,4.7631,0;3.75,3.8971,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-4.25,-5.6292,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;-2.433,-1.4821,0;-1.567,-1.9821,0;3.567,5.4462,0;4.433,4.9462,0;5.433,6.6782,0;4.567,7.1782,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-2.933,-2.3481,0;-2.067,-2.8481,0;4.067,6.3122,0;4.933,5.8122,0;-2.567,-3.7141,0;-3.433,-3.2141,0;
Duplicates	CHEMBL5191381
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191381.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191381.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191381.sdf