CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179009 (95063)

Formula C₄₀H₇₇O₈P

MW 717.02

InChIKey RDZCRLUUSQIADA-MYFIFYGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 42

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 14.06

logP 12.2398

PSA 129.17

MR 208.562

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -577.65515

PM7_Total_Energy_ev -8497.90312

PM7_Electronic_Energy_ev -105346.71022

PM7_Dipole_Debye 4.80409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 732.13

PM7_COSMO_Volue_cubic_ang 1053.78

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 9.224

PM7_Global_Hardness_ev 4.612

PM7_Global_Softness_ev 0.2168256721595837

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -1.153

PM7_Electrophilicity_ev 2.6854433000867304

OPENEYE_Name [(1~{R})-1-(heptadecanoyloxymethyl)-2-phosphonooxy-ethyl] (~{Z})-icos-11-enoate

SMILES C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)O)CCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)COP(=O)(O)O

InChI 1/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h17,19,38H,3-16,18,20-37H2,1-2H3,(H2,43,44,45)/f/h43-44H

InChI_3D 1S/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h17,19,38H,3-16,18,20-37H2,1-2H3,(H2,43,44,45)/b19-17-/t38-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,23,24,25,29,19,32,13,34,7,36,1,37,2,8,14,35,20,33,26,31,30,27,28,21,22,15,16,9,10,38,39,40,3,4,41,42,43,44,45,46,48,47,49/E:(43,44,45)/F:5,6,11,12,17,18,23,24,25,29,19,32,13,34,7,36,1,37,2,8,14,35,20,33,26,31,30,27,28,21,22,15,16,9,10,38,39,40,3,4,41,42,44,45,43,46,48,47,49/E:(43,44)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26s28;s27;s29;s31;s32;s33;s34;s35s36;;;s38s39;d3;d4;;;;s3s38;s4s40;s39;d43s44s45s48;s1;s2;s5;s5;s5;s6;s6;s6;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;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;s44;s45;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-4,6.9282,0;-12.866,-18.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-3.5,6.0622,0;-12.866,-17.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-3,5.1962,0;-12.866,-16.5,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-2.5,4.3301,0;-12.866,-15.5,0;-2,3.4641,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-14.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-13.5,0;-12.866,-8.5,0;-12.866,-12.5,0;-12.866,-9.5,0;-12.866,-11.5,0;-12.866,-10.5,0;-12,-1,0;-12,1,0;-12,0,0;-13.732,-2,0;-11,-1.7321,0;-12,4,0;-13,3,0;-11,3,0;-12,-2,0;-11,0,0;-12,2,0;-12,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-13.366,-18.5,0;-12.366,-18.5,0;-12.866,-19,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-12.366,-17.5,0;-13.366,-17.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-12.366,-16.5,0;-13.366,-16.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-12.366,-15.5,0;-13.366,-15.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-14.5,0;-13.366,-14.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-13.5,0;-13.366,-13.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-12.5,0;-13.366,-12.5,0;-13.366,-9.5,0;-12.366,-9.5,0;-12.366,-11.5,0;-13.366,-11.5,0;-13.366,-10.5,0;-12.366,-10.5,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;-13.25,3.433,0;-10.75,2.567,0;

Duplicates ChEBI179009

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179009.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179009.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179009.sdf

Formula	C₄₀H₇₇O₈P
MW	717.02
InChIKey	RDZCRLUUSQIADA-MYFIFYGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	42
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	14.06
logP	12.2398
PSA	129.17
MR	208.562
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-577.65515
PM7_Total_Energy_ev	-8497.90312
PM7_Electronic_Energy_ev	-105346.71022
PM7_Dipole_Debye	4.80409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	732.13
PM7_COSMO_Volue_cubic_ang	1053.78
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	9.224
PM7_Global_Hardness_ev	4.612
PM7_Global_Softness_ev	0.2168256721595837
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-1.153
PM7_Electrophilicity_ev	2.6854433000867304
OPENEYE_Name	[(1~{R})-1-(heptadecanoyloxymethyl)-2-phosphonooxy-ethyl] (~{Z})-icos-11-enoate
SMILES	C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)COP(=O)(O)O
InChI	1/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h17,19,38H,3-16,18,20-37H2,1-2H3,(H2,43,44,45)/f/h43-44H
InChI_3D	1S/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h17,19,38H,3-16,18,20-37H2,1-2H3,(H2,43,44,45)/b19-17-/t38-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,23,24,25,29,19,32,13,34,7,36,1,37,2,8,14,35,20,33,26,31,30,27,28,21,22,15,16,9,10,38,39,40,3,4,41,42,43,44,45,46,48,47,49/E:(43,44,45)/F:5,6,11,12,17,18,23,24,25,29,19,32,13,34,7,36,1,37,2,8,14,35,20,33,26,31,30,27,28,21,22,15,16,9,10,38,39,40,3,4,41,42,44,45,43,46,48,47,49/E:(43,44)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26s28;s27;s29;s31;s32;s33;s34;s35s36;;;s38s39;d3;d4;;;;s3s38;s4s40;s39;d43s44s45s48;s1;s2;s5;s5;s5;s6;s6;s6;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;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;s44;s45;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-4,6.9282,0;-12.866,-18.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-3.5,6.0622,0;-12.866,-17.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-3,5.1962,0;-12.866,-16.5,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-2.5,4.3301,0;-12.866,-15.5,0;-2,3.4641,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-14.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-13.5,0;-12.866,-8.5,0;-12.866,-12.5,0;-12.866,-9.5,0;-12.866,-11.5,0;-12.866,-10.5,0;-12,-1,0;-12,1,0;-12,0,0;-13.732,-2,0;-11,-1.7321,0;-12,4,0;-13,3,0;-11,3,0;-12,-2,0;-11,0,0;-12,2,0;-12,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-13.366,-18.5,0;-12.366,-18.5,0;-12.866,-19,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-12.366,-17.5,0;-13.366,-17.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-12.366,-16.5,0;-13.366,-16.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-12.366,-15.5,0;-13.366,-15.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-14.5,0;-13.366,-14.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-13.5,0;-13.366,-13.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-12.5,0;-13.366,-12.5,0;-13.366,-9.5,0;-12.366,-9.5,0;-12.366,-11.5,0;-13.366,-11.5,0;-13.366,-10.5,0;-12.366,-10.5,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;-13.25,3.433,0;-10.75,2.567,0;
Duplicates	ChEBI179009
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179009.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179009.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179009.sdf