CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179762_s0 (95704)

Formula C₄₃H₇₃O₁₀P

MW 781.02

InChIKey WSXPDGFXIPEFAL-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 42

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 9.58

logP 10.4973

PSA 158.63

MR 222.86

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -535.50025

PM7_Total_Energy_ev -9398.6629

PM7_Electronic_Energy_ev -125410.99463

PM7_Dipole_Debye 4.51028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 697.76

PM7_COSMO_Volue_cubic_ang 1090.54

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 9.003

PM7_Global_Hardness_ev 4.5015

PM7_Global_Softness_ev 0.22214817283127847

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -1.125375

PM7_Electrophilicity_ev 2.8354722037098745

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-heptadec-9-enoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

SMILES C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCC(CO)O)CC=CCC=CCC

Canonical_SMILES CCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C43H73O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-43(47)53-41(39-52-54(48,49)51-37-40(45)36-44)38-50-42(46)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21,23,27,29,40-41,44-45H,3-4,6,8-10,12,14-15,20,22,24-26,28,30-39H2,1-2H3,(H,48,49)/f/h48H

InChI_3D 1S/C43H73O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-43(47)53-41(39-52-54(48,49)51-37-40(45)36-44)38-50-42(46)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21,23,27,29,40-41,44-45H,3-4,6,8-10,12,14-15,20,22,24-26,28,30-39H2,1-2H3,(H,48,49)/b7-5-,13-11-,18-16-,19-17-,23-21-,29-27-/t40-,41+/m0/s1

AuxInfo 1/1/N:15,16,21,27,9,32,7,36,19,33,5,29,3,23,17,11,1,12,2,18,4,24,6,30,20,34,8,37,10,35,22,31,28,25,26,38,40,39,41,42,43,13,14,47,48,44,45,46,49,50,52,53,51,54/E:(48,49)/F:15,16,21,27,9,32,7,36,19,33,5,29,3,23,17,11,1,12,2,18,4,24,6,30,20,34,8,37,10,35,22,31,28,25,26,38,40,39,41,42,43,13,14,47,48,44,45,49,46,50,52,53,51,54/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22s26;s23;s24;s25;s27;s29;s30;s31;s32s33;s34s35;;;;;s38s40;s39s41;d13;d14;;s38;s42;;s13s39;s14s43;s40;s41;d46s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s47;s48;s49;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11,-12.7321,0;-11.866,-12.2321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-11,-19.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11,-13.7321,0;-11.866,-11.2321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-11,-18.7321,0;-7.5,-2.5981,0;-11,-14.7321,0;-11.866,-10.2321,0;-11.866,-6.2321,0;-11,-17.7321,0;-11,-15.7321,0;-11.866,-9.2321,0;-11.866,-7.2321,0;-11,-16.7321,0;-11.866,-8.2321,0;-7,1.2679,0;-11,-2.7321,0;-9,1.2679,0;-11,-.7321,0;-8,1.2679,0;-11,-1.7321,0;-12.7321,-3.7321,0;-10,-3.4641,0;-11,2.2679,0;-6,1.2679,0;-8,2.2679,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-10,1.2679,0;-11,.2679,0;-11,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-10.567,-12.4821,0;-12.299,-12.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5,-19.7321,0;-10.5,-19.7321,0;-11,-20.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.5,-13.7321,0;-10.5,-13.7321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.5,-18.7321,0;-11.5,-18.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.5,-14.7321,0;-10.5,-14.7321,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-10.5,-17.7321,0;-11.5,-17.7321,0;-11.5,-15.7321,0;-10.5,-15.7321,0;-11.366,-9.2321,0;-12.366,-9.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-10.5,-16.7321,0;-11.5,-16.7321,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-7,.7679,0;-7,1.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-9,1.7679,0;-9,.7679,0;-10.5,-.7321,0;-11.5,-.7321,0;-8,.7679,0;-11.5,-1.7321,0;-5.75,.8349,0;-7.567,2.5179,0;-12.25,1.701,0;

Duplicates ChEBI179762_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179762_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179762_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179762_s0.sdf

Formula	C₄₃H₇₃O₁₀P
MW	781.02
InChIKey	WSXPDGFXIPEFAL-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	42
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	9.58
logP	10.4973
PSA	158.63
MR	222.86
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-535.50025
PM7_Total_Energy_ev	-9398.6629
PM7_Electronic_Energy_ev	-125410.99463
PM7_Dipole_Debye	4.51028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	697.76
PM7_COSMO_Volue_cubic_ang	1090.54
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	9.003
PM7_Global_Hardness_ev	4.5015
PM7_Global_Softness_ev	0.22214817283127847
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-1.125375
PM7_Electrophilicity_ev	2.8354722037098745
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-heptadec-9-enoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCC(CO)O)CC=CCC=CCC
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C43H73O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-43(47)53-41(39-52-54(48,49)51-37-40(45)36-44)38-50-42(46)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21,23,27,29,40-41,44-45H,3-4,6,8-10,12,14-15,20,22,24-26,28,30-39H2,1-2H3,(H,48,49)/f/h48H
InChI_3D	1S/C43H73O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-43(47)53-41(39-52-54(48,49)51-37-40(45)36-44)38-50-42(46)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21,23,27,29,40-41,44-45H,3-4,6,8-10,12,14-15,20,22,24-26,28,30-39H2,1-2H3,(H,48,49)/b7-5-,13-11-,18-16-,19-17-,23-21-,29-27-/t40-,41+/m0/s1
AuxInfo	1/1/N:15,16,21,27,9,32,7,36,19,33,5,29,3,23,17,11,1,12,2,18,4,24,6,30,20,34,8,37,10,35,22,31,28,25,26,38,40,39,41,42,43,13,14,47,48,44,45,46,49,50,52,53,51,54/E:(48,49)/F:15,16,21,27,9,32,7,36,19,33,5,29,3,23,17,11,1,12,2,18,4,24,6,30,20,34,8,37,10,35,22,31,28,25,26,38,40,39,41,42,43,13,14,47,48,44,45,49,46,50,52,53,51,54/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22s26;s23;s24;s25;s27;s29;s30;s31;s32s33;s34s35;;;;;s38s40;s39s41;d13;d14;;s38;s42;;s13s39;s14s43;s40;s41;d46s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s47;s48;s49;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11,-12.7321,0;-11.866,-12.2321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-11,-19.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11,-13.7321,0;-11.866,-11.2321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-11,-18.7321,0;-7.5,-2.5981,0;-11,-14.7321,0;-11.866,-10.2321,0;-11.866,-6.2321,0;-11,-17.7321,0;-11,-15.7321,0;-11.866,-9.2321,0;-11.866,-7.2321,0;-11,-16.7321,0;-11.866,-8.2321,0;-7,1.2679,0;-11,-2.7321,0;-9,1.2679,0;-11,-.7321,0;-8,1.2679,0;-11,-1.7321,0;-12.7321,-3.7321,0;-10,-3.4641,0;-11,2.2679,0;-6,1.2679,0;-8,2.2679,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-10,1.2679,0;-11,.2679,0;-11,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-10.567,-12.4821,0;-12.299,-12.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5,-19.7321,0;-10.5,-19.7321,0;-11,-20.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.5,-13.7321,0;-10.5,-13.7321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.5,-18.7321,0;-11.5,-18.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.5,-14.7321,0;-10.5,-14.7321,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-10.5,-17.7321,0;-11.5,-17.7321,0;-11.5,-15.7321,0;-10.5,-15.7321,0;-11.366,-9.2321,0;-12.366,-9.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-10.5,-16.7321,0;-11.5,-16.7321,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-7,.7679,0;-7,1.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-9,1.7679,0;-9,.7679,0;-10.5,-.7321,0;-11.5,-.7321,0;-8,.7679,0;-11.5,-1.7321,0;-5.75,.8349,0;-7.567,2.5179,0;-12.25,1.701,0;
Duplicates	ChEBI179762_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179762_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179762_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179762_s0.sdf