CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187245_s0 (101683)

Formula C₁₉H₃₄FO₂P

MW 344.45

InChIKey PYIHGLSRUVHCML-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 -201.88735

PM7_Total_Energy_ev -4026.65687

PM7_Electronic_Energy_ev -32920.43284

PM7_Dipole_Debye 5.04402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev 0.055

PM7_COSMO_Area_square_ang 368.7

PM7_COSMO_Volue_cubic_ang 480.32

PM7_Electron_Affinity_ev -0.055

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 9.444

PM7_Global_Hardness_ev 4.722

PM7_Global_Softness_ev 0.2117746717492588

PM7_Chemical_Potential_ev -4.667

PM7_Electronigativity_ev 4.667

PM7_Back_Donation_Energy_ev -1.1805

PM7_Electrophilicity_ev 2.3063203091910207

OPENEYE_Name (6~{Z},9~{Z},12~{Z})-1-[fluoro(methoxy)phosphoryl]octadeca-6,9,12-triene

SMILES C(=CCC=CCCCCCP(=O)(OC)F)CC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCC[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/h7-8,10-11,13-14H,3-6,9,12,15-19H2,1-2H3

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/h7-8,10-11,13-14H,3-6,9,12,15-19H2,1-2H3/b8-7-,11-10-,14-13-/t23-/m0/s1

AuxInfo 1/0/N:7,8,13,16,14,11,5,3,9,1,2,10,4,6,12,15,17,18,19,22,20,21,23/rA:57cCCCCCCCCCCCCCCCCCCCOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s11;s12;s13s14;s15;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;4.5,2.5981,0;4,-10.3923,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3.5,2.5981,0;1.5,2.5981,0;1,-5.1962,0;2.5,2.5981,0;1.5,-6.0622,0;2,-6.9282,0;2.5,-7.7942,0;2.134,-9.1603,0;3.5,-9.5263,0;3.866,-8.1603,0;3,-8.6603,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;3.567,-10.6423,0;4.433,-10.1423,0;4.25,-10.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;.567,-5.4462,0;1.433,-4.9462,0;2.5,3.0981,0;2.5,2.0981,0;1.067,-6.3122,0;1.933,-5.8122,0;1.567,-7.1782,0;2.433,-6.6782,0;2.067,-8.0442,0;2.933,-7.5442,0;

Duplicates ChEBI187245_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187245_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187245_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187245_s0.sdf

Formula	C₁₉H₃₄FO₂P
MW	344.45
InChIKey	PYIHGLSRUVHCML-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	-201.88735
PM7_Total_Energy_ev	-4026.65687
PM7_Electronic_Energy_ev	-32920.43284
PM7_Dipole_Debye	5.04402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	0.055
PM7_COSMO_Area_square_ang	368.7
PM7_COSMO_Volue_cubic_ang	480.32
PM7_Electron_Affinity_ev	-0.055
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	9.444
PM7_Global_Hardness_ev	4.722
PM7_Global_Softness_ev	0.2117746717492588
PM7_Chemical_Potential_ev	-4.667
PM7_Electronigativity_ev	4.667
PM7_Back_Donation_Energy_ev	-1.1805
PM7_Electrophilicity_ev	2.3063203091910207
OPENEYE_Name	(6~{Z},9~{Z},12~{Z})-1-[fluoro(methoxy)phosphoryl]octadeca-6,9,12-triene
SMILES	C(=CCC=CCCCCCP(=O)(OC)F)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC[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/h7-8,10-11,13-14H,3-6,9,12,15-19H2,1-2H3
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/h7-8,10-11,13-14H,3-6,9,12,15-19H2,1-2H3/b8-7-,11-10-,14-13-/t23-/m0/s1
AuxInfo	1/0/N:7,8,13,16,14,11,5,3,9,1,2,10,4,6,12,15,17,18,19,22,20,21,23/rA:57cCCCCCCCCCCCCCCCCCCCOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s11;s12;s13s14;s15;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;4.5,2.5981,0;4,-10.3923,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3.5,2.5981,0;1.5,2.5981,0;1,-5.1962,0;2.5,2.5981,0;1.5,-6.0622,0;2,-6.9282,0;2.5,-7.7942,0;2.134,-9.1603,0;3.5,-9.5263,0;3.866,-8.1603,0;3,-8.6603,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;3.567,-10.6423,0;4.433,-10.1423,0;4.25,-10.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;.567,-5.4462,0;1.433,-4.9462,0;2.5,3.0981,0;2.5,2.0981,0;1.067,-6.3122,0;1.933,-5.8122,0;1.567,-7.1782,0;2.433,-6.6782,0;2.067,-8.0442,0;2.933,-7.5442,0;
Duplicates	ChEBI187245_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187245_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187245_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187245_s0.sdf