CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186732_s0 (101229)

Formula C₁₉H₃₄FO₂P

MW 344.45

InChIKey MEHJVKGETWKOKY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 18

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.05

logP 7.3849

PSA 36.11

MR 101.824

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.97072

PM7_Total_Energy_ev -4026.75575

PM7_Electronic_Energy_ev -30490.92188

PM7_Dipole_Debye 4.82299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.586

PM7_LUMO_Energy_ev 0.053

PM7_COSMO_Area_square_ang 402.56

PM7_COSMO_Volue_cubic_ang 482.35

PM7_Electron_Affinity_ev -0.053

PM7_Ionization_Energy_ev 9.586

PM7_Energy_Gap_ev 9.639

PM7_Global_Hardness_ev 4.8195

PM7_Global_Softness_ev 0.20749040356883494

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -1.204875

PM7_Electrophilicity_ev 2.3570414202718126

OPENEYE_Name (3~{Z},6~{Z},9~{Z})-18-[fluoro(methoxy)phosphoryl]octadeca-3,6,9-triene

SMILES C(=CCC=CCCCCCCCCP(=O)(OC)F)CC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CCCCCCCCC[P@](=O)(OC)F

InChI 1/C19H34FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22-2/h4-5,7-8,10-11H,3,6,9,12-19H2,1-2H3

InChI_3D 1S/C19H34FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22-2/h4-5,7-8,10-11H,3,6,9,12-19H2,1-2H3/b5-4-,8-7-,11-10-/t23-/m0/s1

AuxInfo 1/0/N:7,8,11,5,3,9,1,2,10,4,6,12,13,14,15,16,17,18,19,22,20,21,23/rA:57cCCCCCCCCCCCCCCCCCCCOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s7;s6;s12;s13;s14;s15;s16;s17;s18;;s8;;s19d20s21s22;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;5.5,-12.9904,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;1,-5.1962,0;1.5,-6.0622,0;2,-6.9282,0;2.5,-7.7942,0;3,-8.6603,0;3.5,-9.5263,0;4,-10.3923,0;3.634,-11.7583,0;5,-12.1244,0;5.366,-10.7583,0;4.5,-11.2583,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;5.067,-13.2404,0;5.933,-12.7404,0;5.75,-13.4234,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;1.433,-4.9462,0;.567,-5.4462,0;1.933,-5.8122,0;1.067,-6.3122,0;2.433,-6.6782,0;1.567,-7.1782,0;2.067,-8.0442,0;2.933,-7.5442,0;2.567,-8.9103,0;3.433,-8.4103,0;3.067,-9.7763,0;3.933,-9.2763,0;3.567,-10.6423,0;4.433,-10.1423,0;

Duplicates ChEBI186732_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186732_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186732_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186732_s0.sdf

Formula	C₁₉H₃₄FO₂P
MW	344.45
InChIKey	MEHJVKGETWKOKY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	18
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.05
logP	7.3849
PSA	36.11
MR	101.824
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.97072
PM7_Total_Energy_ev	-4026.75575
PM7_Electronic_Energy_ev	-30490.92188
PM7_Dipole_Debye	4.82299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.586
PM7_LUMO_Energy_ev	0.053
PM7_COSMO_Area_square_ang	402.56
PM7_COSMO_Volue_cubic_ang	482.35
PM7_Electron_Affinity_ev	-0.053
PM7_Ionization_Energy_ev	9.586
PM7_Energy_Gap_ev	9.639
PM7_Global_Hardness_ev	4.8195
PM7_Global_Softness_ev	0.20749040356883494
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-1.204875
PM7_Electrophilicity_ev	2.3570414202718126
OPENEYE_Name	(3~{Z},6~{Z},9~{Z})-18-[fluoro(methoxy)phosphoryl]octadeca-3,6,9-triene
SMILES	C(=CCC=CCCCCCCCCP(=O)(OC)F)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCC[P@](=O)(OC)F
InChI	1/C19H34FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22-2/h4-5,7-8,10-11H,3,6,9,12-19H2,1-2H3
InChI_3D	1S/C19H34FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22-2/h4-5,7-8,10-11H,3,6,9,12-19H2,1-2H3/b5-4-,8-7-,11-10-/t23-/m0/s1
AuxInfo	1/0/N:7,8,11,5,3,9,1,2,10,4,6,12,13,14,15,16,17,18,19,22,20,21,23/rA:57cCCCCCCCCCCCCCCCCCCCOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s7;s6;s12;s13;s14;s15;s16;s17;s18;;s8;;s19d20s21s22;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;5.5,-12.9904,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;1,-5.1962,0;1.5,-6.0622,0;2,-6.9282,0;2.5,-7.7942,0;3,-8.6603,0;3.5,-9.5263,0;4,-10.3923,0;3.634,-11.7583,0;5,-12.1244,0;5.366,-10.7583,0;4.5,-11.2583,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;5.067,-13.2404,0;5.933,-12.7404,0;5.75,-13.4234,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;1.433,-4.9462,0;.567,-5.4462,0;1.933,-5.8122,0;1.067,-6.3122,0;2.433,-6.6782,0;1.567,-7.1782,0;2.067,-8.0442,0;2.933,-7.5442,0;2.567,-8.9103,0;3.433,-8.4103,0;3.067,-9.7763,0;3.933,-9.2763,0;3.567,-10.6423,0;4.433,-10.1423,0;
Duplicates	ChEBI186732_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186732_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186732_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186732_s0.sdf