CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187662 (102072)

Formula C₂₀H₃₉FO₂

MW 330.53

InChIKey SVYIZBOEYBHVGJ-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 20

Unbranched_Chain 20

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.78

logP 7.0623

PSA 37.3

MR 100.077

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.99529

PM7_Total_Energy_ev -4042.05518

PM7_Electronic_Energy_ev -27453.80967

PM7_Dipole_Debye 2.72368

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.967

PM7_LUMO_Energy_ev 0.79

PM7_COSMO_Area_square_ang 458.99

PM7_COSMO_Volue_cubic_ang 477.3

PM7_Electron_Affinity_ev -0.79

PM7_Ionization_Energy_ev 10.967

PM7_Energy_Gap_ev 11.757

PM7_Global_Hardness_ev 5.8785

PM7_Global_Softness_ev 0.17011142298205326

PM7_Chemical_Potential_ev -5.0885

PM7_Electronigativity_ev 5.0885

PM7_Back_Donation_Energy_ev -1.469625

PM7_Electrophilicity_ev 2.20233326954155

OPENEYE_Name 20-fluoroicosanoic acid

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCF)O

Canonical_SMILES FCCCCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C20H39FO2/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1-19H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H39FO2/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1-19H2,(H,22,23)

AuxInfo 1/1/N:11,10,12,9,13,8,14,7,15,6,16,5,17,4,18,3,19,2,20,1,23,21,22/E:(22,23)/F:11,10,12,9,13,8,14,7,15,6,16,5,17,4,18,3,19,2,20,1,23,22,21/rA:62nCCCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;d1;s1;s20;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;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;-6,-10.3923,0;-6.5,-11.2583,0;-7,-12.1244,0;-7.5,-12.9904,0;-8,-13.8564,0;-8.5,-14.7224,0;-9,-15.5885,0;-9.5,-16.4545,0;1,0,0;-.5,.866,0;-10,-17.3205,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-9.433,-15.3385,0;-8.567,-15.8385,0;-9.067,-16.7045,0;-9.933,-16.2045,0;-.25,1.299,0;

Duplicates ChEBI187662

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187662.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187662.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187662.sdf

Formula	C₂₀H₃₉FO₂
MW	330.53
InChIKey	SVYIZBOEYBHVGJ-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	20
Unbranched_Chain	20
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.78
logP	7.0623
PSA	37.3
MR	100.077
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.99529
PM7_Total_Energy_ev	-4042.05518
PM7_Electronic_Energy_ev	-27453.80967
PM7_Dipole_Debye	2.72368
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.967
PM7_LUMO_Energy_ev	0.79
PM7_COSMO_Area_square_ang	458.99
PM7_COSMO_Volue_cubic_ang	477.3
PM7_Electron_Affinity_ev	-0.79
PM7_Ionization_Energy_ev	10.967
PM7_Energy_Gap_ev	11.757
PM7_Global_Hardness_ev	5.8785
PM7_Global_Softness_ev	0.17011142298205326
PM7_Chemical_Potential_ev	-5.0885
PM7_Electronigativity_ev	5.0885
PM7_Back_Donation_Energy_ev	-1.469625
PM7_Electrophilicity_ev	2.20233326954155
OPENEYE_Name	20-fluoroicosanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCF)O
Canonical_SMILES	FCCCCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C20H39FO2/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1-19H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H39FO2/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1-19H2,(H,22,23)
AuxInfo	1/1/N:11,10,12,9,13,8,14,7,15,6,16,5,17,4,18,3,19,2,20,1,23,21,22/E:(22,23)/F:11,10,12,9,13,8,14,7,15,6,16,5,17,4,18,3,19,2,20,1,23,22,21/rA:62nCCCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;d1;s1;s20;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;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;-6,-10.3923,0;-6.5,-11.2583,0;-7,-12.1244,0;-7.5,-12.9904,0;-8,-13.8564,0;-8.5,-14.7224,0;-9,-15.5885,0;-9.5,-16.4545,0;1,0,0;-.5,.866,0;-10,-17.3205,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-9.433,-15.3385,0;-8.567,-15.8385,0;-9.067,-16.7045,0;-9.933,-16.2045,0;-.25,1.299,0;
Duplicates	ChEBI187662
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187662.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187662.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187662.sdf