CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179764_s0_p0 (95706)

Formula C₄₃H₇₃O₁₀P

MW 781.02

InChIKey GHHCEXBJBUVAMW-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 -529.8809

PM7_Total_Energy_ev -9398.49391

PM7_Electronic_Energy_ev -123836.3039

PM7_Dipole_Debye 6.21463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 722.82

PM7_COSMO_Volue_cubic_ang 1111.39

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 8.876

PM7_Global_Hardness_ev 4.438

PM7_Global_Softness_ev 0.22532672374943669

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -1.1095

PM7_Electrophilicity_ev 2.906291234790446

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

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

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

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

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

AuxInfo 1/1/N:15,16,21,27,9,32,7,36,19,33,5,29,3,23,17,11,1,12,2,18,4,24,6,20,30,8,34,10,37,22,35,28,31,25,26,38,40,39,41,42,43,13,14,47,48,44,45,46,49,50,52,53,51,54/E:(48,49)/F:15,16,21,27,9,32,7,36,19,33,5,29,3,23,17,11,1,12,2,18,4,24,6,20,30,8,34,10,37,22,35,28,31,25,26,38,40,39,41,42,43,13,14,47,48,44,45,49,46,50,52,53,51,54/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22s25;s23;s24;s26;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;-12,8.2679,0;-11.134,7.7679,0;-9.5,-2.5981,0;-11.134,-.2321,0;-2,6.9282,0;-12,15.2679,0;-.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;-12,9.2679,0;-11.134,6.7679,0;-8.5,-2.5981,0;-11.134,.7679,0;-12,14.2679,0;-7.5,-2.5981,0;-12,10.2679,0;-11.134,5.7679,0;-11.134,1.7679,0;-12,13.2679,0;-12,11.2679,0;-11.134,4.7679,0;-11.134,2.7679,0;-12,12.2679,0;-11.134,3.7679,0;-15,2.2679,0;-11,-1.7321,0;-15,.2679,0;-13,-1.7321,0;-15,1.2679,0;-12,-1.7321,0;-10,-3.4641,0;-10.268,-.7321,0;-16,-1.7321,0;-15,3.2679,0;-16,1.2679,0;-15,-2.7321,0;-10,-1.7321,0;-12,-.7321,0;-15,-.7321,0;-14,-1.7321,0;-15,-1.7321,0;.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;-12.433,8.0179,0;-10.701,8.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5,15.2679,0;-12.5,15.2679,0;-12,15.7679,0;-.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;-11.5,9.2679,0;-12.5,9.2679,0;-11.634,6.7679,0;-10.634,6.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-12.5,14.2679,0;-11.5,14.2679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.5,10.2679,0;-12.5,10.2679,0;-11.634,5.7679,0;-10.634,5.7679,0;-10.634,1.7679,0;-11.634,1.7679,0;-12.5,13.2679,0;-11.5,13.2679,0;-11.5,11.2679,0;-12.5,11.2679,0;-11.634,4.7679,0;-10.634,4.7679,0;-10.634,2.7679,0;-11.634,2.7679,0;-12.5,12.2679,0;-11.5,12.2679,0;-11.634,3.7679,0;-10.634,3.7679,0;-14.5,2.2679,0;-15.5,2.2679,0;-11,-2.2321,0;-11,-1.2321,0;-15.5,.2679,0;-14.5,.2679,0;-13,-1.2321,0;-13,-2.2321,0;-14.5,1.2679,0;-12,-2.2321,0;-14.567,3.5179,0;-16.25,1.701,0;-15.433,-2.9821,0;

Duplicates ChEBI179764_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179764_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179764_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179764_s0_p0.sdf

Formula	C₄₃H₇₃O₁₀P
MW	781.02
InChIKey	GHHCEXBJBUVAMW-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	-529.8809
PM7_Total_Energy_ev	-9398.49391
PM7_Electronic_Energy_ev	-123836.3039
PM7_Dipole_Debye	6.21463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	722.82
PM7_COSMO_Volue_cubic_ang	1111.39
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	8.876
PM7_Global_Hardness_ev	4.438
PM7_Global_Softness_ev	0.22532672374943669
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-1.1095
PM7_Electrophilicity_ev	2.906291234790446
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(~{Z})-heptadec-9-enoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C43H73O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21,23,26,28,40-41,44-45H,3-4,6,8-10,12,14-15,20,22,24-25,27,29-39H2,1-2H3,(H,48,49)/f/h48H
InChI_3D	1S/C43H73O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21,23,26,28,40-41,44-45H,3-4,6,8-10,12,14-15,20,22,24-25,27,29-39H2,1-2H3,(H,48,49)/b7-5-,13-11-,18-16-,19-17-,23-21-,28-26-/t40-,41+/m0/s1
AuxInfo	1/1/N:15,16,21,27,9,32,7,36,19,33,5,29,3,23,17,11,1,12,2,18,4,24,6,20,30,8,34,10,37,22,35,28,31,25,26,38,40,39,41,42,43,13,14,47,48,44,45,46,49,50,52,53,51,54/E:(48,49)/F:15,16,21,27,9,32,7,36,19,33,5,29,3,23,17,11,1,12,2,18,4,24,6,20,30,8,34,10,37,22,35,28,31,25,26,38,40,39,41,42,43,13,14,47,48,44,45,49,46,50,52,53,51,54/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22s25;s23;s24;s26;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;-12,8.2679,0;-11.134,7.7679,0;-9.5,-2.5981,0;-11.134,-.2321,0;-2,6.9282,0;-12,15.2679,0;-.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;-12,9.2679,0;-11.134,6.7679,0;-8.5,-2.5981,0;-11.134,.7679,0;-12,14.2679,0;-7.5,-2.5981,0;-12,10.2679,0;-11.134,5.7679,0;-11.134,1.7679,0;-12,13.2679,0;-12,11.2679,0;-11.134,4.7679,0;-11.134,2.7679,0;-12,12.2679,0;-11.134,3.7679,0;-15,2.2679,0;-11,-1.7321,0;-15,.2679,0;-13,-1.7321,0;-15,1.2679,0;-12,-1.7321,0;-10,-3.4641,0;-10.268,-.7321,0;-16,-1.7321,0;-15,3.2679,0;-16,1.2679,0;-15,-2.7321,0;-10,-1.7321,0;-12,-.7321,0;-15,-.7321,0;-14,-1.7321,0;-15,-1.7321,0;.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;-12.433,8.0179,0;-10.701,8.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5,15.2679,0;-12.5,15.2679,0;-12,15.7679,0;-.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;-11.5,9.2679,0;-12.5,9.2679,0;-11.634,6.7679,0;-10.634,6.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-12.5,14.2679,0;-11.5,14.2679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.5,10.2679,0;-12.5,10.2679,0;-11.634,5.7679,0;-10.634,5.7679,0;-10.634,1.7679,0;-11.634,1.7679,0;-12.5,13.2679,0;-11.5,13.2679,0;-11.5,11.2679,0;-12.5,11.2679,0;-11.634,4.7679,0;-10.634,4.7679,0;-10.634,2.7679,0;-11.634,2.7679,0;-12.5,12.2679,0;-11.5,12.2679,0;-11.634,3.7679,0;-10.634,3.7679,0;-14.5,2.2679,0;-15.5,2.2679,0;-11,-2.2321,0;-11,-1.2321,0;-15.5,.2679,0;-14.5,.2679,0;-13,-1.2321,0;-13,-2.2321,0;-14.5,1.2679,0;-12,-2.2321,0;-14.567,3.5179,0;-16.25,1.701,0;-15.433,-2.9821,0;
Duplicates	ChEBI179764_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179764_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179764_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179764_s0_p0.sdf