CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187814 (102214)

Formula C₂₇H₄₇O₁₁P

MW 578.64

InChIKey FRSACBBYZYDGRH-BILZLGRLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 85

Rotat_Bonds 31

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.55

logP 5.4122

PSA 183.54

MR 148.043

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -613.08674

PM7_Total_Energy_ev -7380.3106

PM7_Electronic_Energy_ev -71853.02246

PM7_Dipole_Debye 2.50449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.308

PM7_LUMO_Energy_ev -1.318

PM7_COSMO_Area_square_ang 573.58

PM7_COSMO_Volue_cubic_ang 743.66

PM7_Electron_Affinity_ev 1.318

PM7_Ionization_Energy_ev 10.308

PM7_Energy_Gap_ev 8.99

PM7_Global_Hardness_ev 4.495

PM7_Global_Softness_ev 0.22246941045606228

PM7_Chemical_Potential_ev -5.813

PM7_Electronigativity_ev 5.813

PM7_Back_Donation_Energy_ev -1.12375

PM7_Electrophilicity_ev 3.7587284760845385

OPENEYE_Name (~{E})-8-[(1~{R})-1-(hexadecanoyloxymethyl)-2-phosphonooxy-ethoxy]-4,8-dioxo-oct-2-enoic acid

SMILES C(=CC(=O)O)C(=O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C(=O)O)COP(=O)(O)O

InChI 1/C27H47O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)36-21-24(22-37-39(33,34)35)38-27(32)18-15-16-23(28)19-20-25(29)30/h19-20,24H,2-18,21-22H2,1H3,(H,29,30)(H2,33,34,35)/f/h29,33-34H

InChI_3D 1S/C27H47O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)36-21-24(22-37-39(33,34)35)38-27(32)18-15-16-23(28)19-20-25(29)30/h19-20,24H,2-18,21-22H2,1H3,(H,29,30)(H2,33,34,35)/b20-19+/t24-/m1/s1

AuxInfo 1/1/N:7,11,14,16,18,20,22,24,23,21,19,17,15,13,12,8,9,10,1,2,25,26,3,27,4,5,6,28,29,33,30,31,32,34,35,36,38,37,39/E:(29,30)(33,34,35)/F:7,11,14,16,18,20,22,24,23,21,19,17,15,13,12,8,9,10,1,2,25,26,3,27,4,5,6,28,33,29,30,31,34,35,32,36,38,37,39/E:(33,34)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5;s6;s7;s8s10;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;;s25s26;d3;d4;d5;d6;;s4;;;s5s25;s6s27;s26;d32s34s35s38;s1;s2;s7;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s33;s34;s35;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-6.866,-.768,0;-4.5,.866,0;-6.866,-15.768,0;-1.5,.866,0;-6.866,-1.768,0;-3.5,.866,0;-6.866,-14.768,0;-2.5,.866,0;-6.866,-2.768,0;-6.866,-13.768,0;-6.866,-3.768,0;-6.866,-12.768,0;-6.866,-4.768,0;-6.866,-11.768,0;-6.866,-5.768,0;-6.866,-10.768,0;-6.866,-6.768,0;-6.866,-9.768,0;-6.866,-7.768,0;-6.866,-8.768,0;-6,.7321,0;-6,2.732,0;-6,1.7321,0;0,1.7321,0;1,-1.7321,0;-7.732,-.268,0;-5,0,0;-6,5.732,0;-.5,-2.5981,0;-7,4.732,0;-5,4.7321,0;-6,-.2679,0;-5,1.7321,0;-6,3.732,0;-6,4.732,0;.5,0,0;-1,-.866,0;-7.366,-15.768,0;-6.366,-15.768,0;-6.866,-16.268,0;-1.5,1.366,0;-1.5,.366,0;-7.366,-1.768,0;-6.366,-1.7679,0;-3.5,.366,0;-3.5,1.366,0;-6.366,-14.768,0;-7.366,-14.768,0;-2.5,1.366,0;-2.5,.366,0;-7.366,-2.768,0;-6.366,-2.7679,0;-6.366,-13.768,0;-7.366,-13.768,0;-7.366,-3.768,0;-6.366,-3.7679,0;-6.366,-12.768,0;-7.366,-12.768,0;-7.366,-4.768,0;-6.366,-4.768,0;-6.366,-11.768,0;-7.366,-11.768,0;-7.366,-5.768,0;-6.366,-5.7679,0;-6.366,-10.768,0;-7.366,-10.768,0;-7.366,-6.768,0;-6.366,-6.7679,0;-6.366,-9.768,0;-7.366,-9.768,0;-7.366,-7.768,0;-6.366,-7.7679,0;-6.366,-8.768,0;-7.366,-8.768,0;-6.5,.732,0;-5.5,.7321,0;-5.5,2.7321,0;-6.5,2.732,0;-6.5,1.732,0;-.25,-3.0311,0;-7.25,5.1651,0;-4.75,4.299,0;

Duplicates ChEBI187814

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187814.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187814.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187814.sdf

Formula	C₂₇H₄₇O₁₁P
MW	578.64
InChIKey	FRSACBBYZYDGRH-BILZLGRLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	85
Rotat_Bonds	31
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.55
logP	5.4122
PSA	183.54
MR	148.043
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-613.08674
PM7_Total_Energy_ev	-7380.3106
PM7_Electronic_Energy_ev	-71853.02246
PM7_Dipole_Debye	2.50449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.308
PM7_LUMO_Energy_ev	-1.318
PM7_COSMO_Area_square_ang	573.58
PM7_COSMO_Volue_cubic_ang	743.66
PM7_Electron_Affinity_ev	1.318
PM7_Ionization_Energy_ev	10.308
PM7_Energy_Gap_ev	8.99
PM7_Global_Hardness_ev	4.495
PM7_Global_Softness_ev	0.22246941045606228
PM7_Chemical_Potential_ev	-5.813
PM7_Electronigativity_ev	5.813
PM7_Back_Donation_Energy_ev	-1.12375
PM7_Electrophilicity_ev	3.7587284760845385
OPENEYE_Name	(~{E})-8-[(1~{R})-1-(hexadecanoyloxymethyl)-2-phosphonooxy-ethoxy]-4,8-dioxo-oct-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C(=O)O)COP(=O)(O)O
InChI	1/C27H47O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)36-21-24(22-37-39(33,34)35)38-27(32)18-15-16-23(28)19-20-25(29)30/h19-20,24H,2-18,21-22H2,1H3,(H,29,30)(H2,33,34,35)/f/h29,33-34H
InChI_3D	1S/C27H47O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)36-21-24(22-37-39(33,34)35)38-27(32)18-15-16-23(28)19-20-25(29)30/h19-20,24H,2-18,21-22H2,1H3,(H,29,30)(H2,33,34,35)/b20-19+/t24-/m1/s1
AuxInfo	1/1/N:7,11,14,16,18,20,22,24,23,21,19,17,15,13,12,8,9,10,1,2,25,26,3,27,4,5,6,28,29,33,30,31,32,34,35,36,38,37,39/E:(29,30)(33,34,35)/F:7,11,14,16,18,20,22,24,23,21,19,17,15,13,12,8,9,10,1,2,25,26,3,27,4,5,6,28,33,29,30,31,34,35,32,36,38,37,39/E:(33,34)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5;s6;s7;s8s10;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;;s25s26;d3;d4;d5;d6;;s4;;;s5s25;s6s27;s26;d32s34s35s38;s1;s2;s7;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s33;s34;s35;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-6.866,-.768,0;-4.5,.866,0;-6.866,-15.768,0;-1.5,.866,0;-6.866,-1.768,0;-3.5,.866,0;-6.866,-14.768,0;-2.5,.866,0;-6.866,-2.768,0;-6.866,-13.768,0;-6.866,-3.768,0;-6.866,-12.768,0;-6.866,-4.768,0;-6.866,-11.768,0;-6.866,-5.768,0;-6.866,-10.768,0;-6.866,-6.768,0;-6.866,-9.768,0;-6.866,-7.768,0;-6.866,-8.768,0;-6,.7321,0;-6,2.732,0;-6,1.7321,0;0,1.7321,0;1,-1.7321,0;-7.732,-.268,0;-5,0,0;-6,5.732,0;-.5,-2.5981,0;-7,4.732,0;-5,4.7321,0;-6,-.2679,0;-5,1.7321,0;-6,3.732,0;-6,4.732,0;.5,0,0;-1,-.866,0;-7.366,-15.768,0;-6.366,-15.768,0;-6.866,-16.268,0;-1.5,1.366,0;-1.5,.366,0;-7.366,-1.768,0;-6.366,-1.7679,0;-3.5,.366,0;-3.5,1.366,0;-6.366,-14.768,0;-7.366,-14.768,0;-2.5,1.366,0;-2.5,.366,0;-7.366,-2.768,0;-6.366,-2.7679,0;-6.366,-13.768,0;-7.366,-13.768,0;-7.366,-3.768,0;-6.366,-3.7679,0;-6.366,-12.768,0;-7.366,-12.768,0;-7.366,-4.768,0;-6.366,-4.768,0;-6.366,-11.768,0;-7.366,-11.768,0;-7.366,-5.768,0;-6.366,-5.7679,0;-6.366,-10.768,0;-7.366,-10.768,0;-7.366,-6.768,0;-6.366,-6.7679,0;-6.366,-9.768,0;-7.366,-9.768,0;-7.366,-7.768,0;-6.366,-7.7679,0;-6.366,-8.768,0;-7.366,-8.768,0;-6.5,.732,0;-5.5,.7321,0;-5.5,2.7321,0;-6.5,2.732,0;-6.5,1.732,0;-.25,-3.0311,0;-7.25,5.1651,0;-4.75,4.299,0;
Duplicates	ChEBI187814
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187814.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187814.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187814.sdf