CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187690 (102096)

Formula C₂₀H₃₇FO₂

MW 328.51

InChIKey VPTLBQZTVHYNKN-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 19

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 6.72

logP 6.8383

PSA 37.3

MR 99.6028

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.07244

PM7_Total_Energy_ev -4014.21265

PM7_Electronic_Energy_ev -32047.77058

PM7_Dipole_Debye 3.4247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.659

PM7_LUMO_Energy_ev 0.651

PM7_COSMO_Area_square_ang 397.67

PM7_COSMO_Volue_cubic_ang 494.28

PM7_Electron_Affinity_ev -0.651

PM7_Ionization_Energy_ev 9.659

PM7_Energy_Gap_ev 10.31

PM7_Global_Hardness_ev 5.155

PM7_Global_Softness_ev 0.19398642095053345

PM7_Chemical_Potential_ev -4.504

PM7_Electronigativity_ev 4.504

PM7_Back_Donation_Energy_ev -1.28875

PM7_Electrophilicity_ev 1.9676058195926285

OPENEYE_Name (~{Z})-20-fluoroicos-9-enoic acid

SMILES C(=CCCCCCCCCCCF)CCCCCCCC(=O)O

Canonical_SMILES FCCCCCCCCCC/C=CCCCCCCCC(=O)O

InChI 1/C20H37FO2/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h2,4H,1,3,5-19H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H37FO2/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h2,4H,1,3,5-19H2,(H,22,23)/b4-2-

AuxInfo 1/1/N:5,2,8,1,11,4,14,7,15,10,16,13,17,12,18,9,19,6,20,3,23,21,22/E:(22,23)/F:5,2,8,1,11,4,14,7,15,10,16,13,17,12,18,9,19,6,20,3,23,22,21/rA:60nCCCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s12;s11;s14;s15;s16;s17;s18;s19;d3;s3;s20;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;s19;s19;s20;s20;s22;/rC:;-.5,-.866,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-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;4,-8.6603,0;4.5,-9.5263,0;-3.5,7.7942,0;-5,6.9282,0;5,-10.3923,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;4.933,-9.2763,0;4.067,-9.7763,0;-5.25,7.3612,0;

Duplicates ChEBI187690

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187690.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187690.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187690.sdf

Formula	C₂₀H₃₇FO₂
MW	328.51
InChIKey	VPTLBQZTVHYNKN-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	19
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	6.72
logP	6.8383
PSA	37.3
MR	99.6028
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.07244
PM7_Total_Energy_ev	-4014.21265
PM7_Electronic_Energy_ev	-32047.77058
PM7_Dipole_Debye	3.4247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.659
PM7_LUMO_Energy_ev	0.651
PM7_COSMO_Area_square_ang	397.67
PM7_COSMO_Volue_cubic_ang	494.28
PM7_Electron_Affinity_ev	-0.651
PM7_Ionization_Energy_ev	9.659
PM7_Energy_Gap_ev	10.31
PM7_Global_Hardness_ev	5.155
PM7_Global_Softness_ev	0.19398642095053345
PM7_Chemical_Potential_ev	-4.504
PM7_Electronigativity_ev	4.504
PM7_Back_Donation_Energy_ev	-1.28875
PM7_Electrophilicity_ev	1.9676058195926285
OPENEYE_Name	(~{Z})-20-fluoroicos-9-enoic acid
SMILES	C(=CCCCCCCCCCCF)CCCCCCCC(=O)O
Canonical_SMILES	FCCCCCCCCCC/C=CCCCCCCCC(=O)O
InChI	1/C20H37FO2/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h2,4H,1,3,5-19H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H37FO2/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h2,4H,1,3,5-19H2,(H,22,23)/b4-2-
AuxInfo	1/1/N:5,2,8,1,11,4,14,7,15,10,16,13,17,12,18,9,19,6,20,3,23,21,22/E:(22,23)/F:5,2,8,1,11,4,14,7,15,10,16,13,17,12,18,9,19,6,20,3,23,22,21/rA:60nCCCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s12;s11;s14;s15;s16;s17;s18;s19;d3;s3;s20;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;s19;s19;s20;s20;s22;/rC:;-.5,-.866,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-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;4,-8.6603,0;4.5,-9.5263,0;-3.5,7.7942,0;-5,6.9282,0;5,-10.3923,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;4.933,-9.2763,0;4.067,-9.7763,0;-5.25,7.3612,0;
Duplicates	ChEBI187690
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187690.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187690.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187690.sdf