CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179005 (95061)

Formula C₄₀H₇₇O₈P

MW 717.02

InChIKey WQIYYIFGJGKWAR-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 18

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 -572.3026

PM7_Total_Energy_ev -8497.91679

PM7_Electronic_Energy_ev -96881.34352

PM7_Dipole_Debye 4.41416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.709

PM7_LUMO_Energy_ev -0.388

PM7_COSMO_Area_square_ang 799.67

PM7_COSMO_Volue_cubic_ang 1029.52

PM7_Electron_Affinity_ev 0.388

PM7_Ionization_Energy_ev 9.709

PM7_Energy_Gap_ev 9.321

PM7_Global_Hardness_ev 4.6605

PM7_Global_Softness_ev 0.214569252226156

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -1.165125

PM7_Electrophilicity_ev 2.7344010567535673

OPENEYE_Name [(2~{R})-2-octadecanoyloxy-3-phosphonooxy-propyl] (~{Z})-nonadec-9-enoate

SMILES C(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC/C=CCCCCCCCCC

InChI 1/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h19,21,38H,3-18,20,22-37H2,1-2H3,(H2,43,44,45)/f/h43-44H

InChI_3D 1S/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h19,21,38H,3-18,20,22-37H2,1-2H3,(H2,43,44,45)/b21-19-/t38-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,23,24,28,29,26,31,20,33,14,35,8,37,2,36,1,7,34,13,32,19,30,25,27,21,22,15,16,9,10,38,39,40,3,4,41,42,43,44,45,46,48,47,49/E:(43,44,45)/F:5,6,11,12,17,18,23,24,28,29,26,31,20,33,14,35,8,37,2,36,1,7,34,13,32,19,30,25,27,21,22,15,16,9,10,38,39,40,3,4,41,42,44,45,43,46,48,47,49/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;s19s21;s20;s22;s23s26;s24;s27;s29;s30;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;-4,6.9282,0;-2.366,9.2942,0;4,-8.6603,0;-2.366,26.2942,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-2.366,10.2942,0;3.5,-7.7942,0;-2.366,25.2942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-2.366,11.2942,0;3,-6.9282,0;-2.366,24.2942,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2.366,12.2942,0;2.5,-6.0622,0;-2.366,23.2942,0;-2,3.4641,0;1.5,-4.3301,0;-2.366,13.2942,0;2,-5.1962,0;-2.366,22.2942,0;-2.366,14.2942,0;-2.366,21.2942,0;-2.366,15.2942,0;-2.366,20.2942,0;-2.366,16.2942,0;-2.366,19.2942,0;-2.366,17.2942,0;-2.366,18.2942,0;-2.5,7.7942,0;-.5,7.7942,0;-1.5,7.7942,0;-5,6.9282,0;-3.2321,8.7942,0;2.5,7.7942,0;1.5,6.7942,0;1.5,8.7942,0;-3.5,7.7942,0;-1.5,8.7942,0;.5,7.7942,0;1.5,7.7942,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-2.866,26.2942,0;-1.866,26.2942,0;-2.366,26.7942,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-3.933,5.8122,0;-3.067,6.3122,0;-2.866,10.2942,0;-1.866,10.2942,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.866,25.2942,0;-2.866,25.2942,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.866,11.2942,0;-1.866,11.2942,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.866,24.2942,0;-2.866,24.2942,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.866,12.2942,0;-1.866,12.2942,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.866,23.2942,0;-2.866,23.2942,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.866,13.2942,0;-1.866,13.2942,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.866,22.2942,0;-2.866,22.2942,0;-2.866,14.2942,0;-1.866,14.2942,0;-1.866,21.2942,0;-2.866,21.2942,0;-2.866,15.2942,0;-1.866,15.2942,0;-1.866,20.2942,0;-2.866,20.2942,0;-2.866,16.2942,0;-1.866,16.2942,0;-1.866,19.2942,0;-2.866,19.2942,0;-2.866,17.2942,0;-1.866,17.2942,0;-1.866,18.2942,0;-2.866,18.2942,0;-2.5,7.2942,0;-2.5,8.2942,0;-.5,8.2942,0;-.5,7.2942,0;-1.5,7.2942,0;1.933,6.5442,0;1.067,9.0442,0;

Duplicates ChEBI179005

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179005.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179005.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179005.sdf

Formula	C₄₀H₇₇O₈P
MW	717.02
InChIKey	WQIYYIFGJGKWAR-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	18
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	-572.3026
PM7_Total_Energy_ev	-8497.91679
PM7_Electronic_Energy_ev	-96881.34352
PM7_Dipole_Debye	4.41416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.709
PM7_LUMO_Energy_ev	-0.388
PM7_COSMO_Area_square_ang	799.67
PM7_COSMO_Volue_cubic_ang	1029.52
PM7_Electron_Affinity_ev	0.388
PM7_Ionization_Energy_ev	9.709
PM7_Energy_Gap_ev	9.321
PM7_Global_Hardness_ev	4.6605
PM7_Global_Softness_ev	0.214569252226156
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-1.165125
PM7_Electrophilicity_ev	2.7344010567535673
OPENEYE_Name	[(2~{R})-2-octadecanoyloxy-3-phosphonooxy-propyl] (~{Z})-nonadec-9-enoate
SMILES	C(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC/C=CCCCCCCCCC
InChI	1/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h19,21,38H,3-18,20,22-37H2,1-2H3,(H2,43,44,45)/f/h43-44H
InChI_3D	1S/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h19,21,38H,3-18,20,22-37H2,1-2H3,(H2,43,44,45)/b21-19-/t38-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,23,24,28,29,26,31,20,33,14,35,8,37,2,36,1,7,34,13,32,19,30,25,27,21,22,15,16,9,10,38,39,40,3,4,41,42,43,44,45,46,48,47,49/E:(43,44,45)/F:5,6,11,12,17,18,23,24,28,29,26,31,20,33,14,35,8,37,2,36,1,7,34,13,32,19,30,25,27,21,22,15,16,9,10,38,39,40,3,4,41,42,44,45,43,46,48,47,49/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;s19s21;s20;s22;s23s26;s24;s27;s29;s30;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;-4,6.9282,0;-2.366,9.2942,0;4,-8.6603,0;-2.366,26.2942,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-2.366,10.2942,0;3.5,-7.7942,0;-2.366,25.2942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-2.366,11.2942,0;3,-6.9282,0;-2.366,24.2942,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2.366,12.2942,0;2.5,-6.0622,0;-2.366,23.2942,0;-2,3.4641,0;1.5,-4.3301,0;-2.366,13.2942,0;2,-5.1962,0;-2.366,22.2942,0;-2.366,14.2942,0;-2.366,21.2942,0;-2.366,15.2942,0;-2.366,20.2942,0;-2.366,16.2942,0;-2.366,19.2942,0;-2.366,17.2942,0;-2.366,18.2942,0;-2.5,7.7942,0;-.5,7.7942,0;-1.5,7.7942,0;-5,6.9282,0;-3.2321,8.7942,0;2.5,7.7942,0;1.5,6.7942,0;1.5,8.7942,0;-3.5,7.7942,0;-1.5,8.7942,0;.5,7.7942,0;1.5,7.7942,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-2.866,26.2942,0;-1.866,26.2942,0;-2.366,26.7942,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-3.933,5.8122,0;-3.067,6.3122,0;-2.866,10.2942,0;-1.866,10.2942,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.866,25.2942,0;-2.866,25.2942,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.866,11.2942,0;-1.866,11.2942,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.866,24.2942,0;-2.866,24.2942,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.866,12.2942,0;-1.866,12.2942,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.866,23.2942,0;-2.866,23.2942,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.866,13.2942,0;-1.866,13.2942,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.866,22.2942,0;-2.866,22.2942,0;-2.866,14.2942,0;-1.866,14.2942,0;-1.866,21.2942,0;-2.866,21.2942,0;-2.866,15.2942,0;-1.866,15.2942,0;-1.866,20.2942,0;-2.866,20.2942,0;-2.866,16.2942,0;-1.866,16.2942,0;-1.866,19.2942,0;-2.866,19.2942,0;-2.866,17.2942,0;-1.866,17.2942,0;-1.866,18.2942,0;-2.866,18.2942,0;-2.5,7.2942,0;-2.5,8.2942,0;-.5,8.2942,0;-.5,7.2942,0;-1.5,7.2942,0;1.933,6.5442,0;1.067,9.0442,0;
Duplicates	ChEBI179005
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179005.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179005.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179005.sdf