CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185446_s0 (100076)

Formula C₄₀H₇₉O₉P

MW 735.03

InChIKey VODQFHVPFFGTIS-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 128

Rotat_Bonds 44

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 12.35

logP 10.9204

PSA 141.56

MR 210.609

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -590.17931

PM7_Total_Energy_ev -8818.66122

PM7_Electronic_Energy_ev -108347.32809

PM7_Dipole_Debye 4.36314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.721

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 758.2

PM7_COSMO_Volue_cubic_ang 1052.74

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 9.721

PM7_Energy_Gap_ev 9.35

PM7_Global_Hardness_ev 4.675

PM7_Global_Softness_ev 0.21390374331550802

PM7_Chemical_Potential_ev -5.046

PM7_Electronigativity_ev 5.046

PM7_Back_Donation_Energy_ev -1.16875

PM7_Electrophilicity_ev 2.723220962566845

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] (~{Z})-octadec-9-enoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O

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

InChI 1/C40H79O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,38-39,41-42H,3-16,18,20-37H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C40H79O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,38-39,41-42H,3-16,18,20-37H2,1-2H3,(H,44,45)/b19-17-/t38-,39+/m0/s1

AuxInfo 1/1/N:4,5,9,10,14,15,19,20,22,23,17,24,12,25,7,26,2,27,1,6,28,11,29,16,30,21,31,18,32,13,33,8,34,35,37,36,38,39,40,3,43,44,41,42,45,47,48,49,46,50/E:(44,45)/F:4,5,9,10,14,15,19,20,22,23,17,24,12,25,7,26,2,27,1,6,28,11,29,16,30,21,31,18,32,13,33,8,34,35,37,36,38,39,40,3,43,44,41,45,42,47,48,49,46,50/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;;;;;s35s37;s36s38;d3;;s35;s39;;s3s40;s34s36;s37;s38;d42s45s48s49;s1;s2;s4;s4;s4;s5;s5;s5;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;s40;s43;s44;s45;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-19.5885,-.3397,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-18.7224,.1603,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-17.8564,.6603,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-16.9904,1.1603,0;-2,3.4641,0;-4.5,-.866,0;-16.1244,1.6603,0;-15.2583,2.1603,0;-14.3923,2.6603,0;-13.5263,3.1603,0;-12.6603,3.6603,0;-11.7942,4.1603,0;-10.9282,4.6603,0;-10.0622,5.1603,0;-9.1962,5.6603,0;-8.3301,6.1603,0;-7.4641,6.6603,0;-6.5981,7.1603,0;.5981,6.6962,0;-4.866,8.1603,0;-.4019,8.4282,0;-3.134,9.1603,0;.0981,7.5622,0;-4,8.6603,0;-5,6.9282,0;-.5359,10.6603,0;1.0981,5.8301,0;.9641,8.0622,0;-1.9019,11.0263,0;-3.5,7.7942,0;-5.7321,7.6603,0;-.9019,9.2942,0;-2.268,9.6603,0;-1.4019,10.1603,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-19.8385,.0933,0;-19.3385,-.7728,0;-20.0215,-.5897,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-7.5,-.366,0;-7.5,-1.366,0;-18.4724,-.2728,0;-18.9724,.5933,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-3.433,4.9462,0;-2.567,5.4462,0;-6.5,-.366,0;-6.5,-1.366,0;-17.6064,.2272,0;-18.1064,1.0933,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-5.5,-.366,0;-5.5,-1.366,0;-16.7404,.7272,0;-17.2404,1.5933,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-1.366,0;-4.5,-.366,0;-15.8744,1.2272,0;-16.3744,2.0933,0;-15.0083,1.7272,0;-15.5083,2.5933,0;-14.1423,2.2272,0;-14.6423,3.0933,0;-13.2763,2.7272,0;-13.7763,3.5933,0;-12.4103,3.2272,0;-12.9103,4.0933,0;-11.5442,3.7272,0;-12.0442,4.5933,0;-10.6782,4.2272,0;-11.1782,5.0933,0;-9.8122,4.7272,0;-10.3122,5.5933,0;-8.9462,5.2272,0;-9.4462,6.0933,0;-8.0801,5.7272,0;-8.5801,6.5933,0;-7.2141,6.2272,0;-7.7141,7.0933,0;-6.3481,6.7272,0;-6.8481,7.5933,0;.1651,6.4462,0;1.0311,6.9462,0;-5.116,8.5933,0;-4.616,7.7272,0;.0311,8.6782,0;-.8349,8.1782,0;-2.884,8.7272,0;-3.384,9.5933,0;-.3349,7.3122,0;-4.25,9.0933,0;.8481,5.3971,0;1.3971,7.8122,0;-1.6519,11.4593,0;

Duplicates ChEBI185446_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185446_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185446_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185446_s0.sdf

Formula	C₄₀H₇₉O₉P
MW	735.03
InChIKey	VODQFHVPFFGTIS-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	128
Rotat_Bonds	44
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	12.35
logP	10.9204
PSA	141.56
MR	210.609
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-590.17931
PM7_Total_Energy_ev	-8818.66122
PM7_Electronic_Energy_ev	-108347.32809
PM7_Dipole_Debye	4.36314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.721
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	758.2
PM7_COSMO_Volue_cubic_ang	1052.74
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	9.721
PM7_Energy_Gap_ev	9.35
PM7_Global_Hardness_ev	4.675
PM7_Global_Softness_ev	0.21390374331550802
PM7_Chemical_Potential_ev	-5.046
PM7_Electronigativity_ev	5.046
PM7_Back_Donation_Energy_ev	-1.16875
PM7_Electrophilicity_ev	2.723220962566845
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C40H79O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,38-39,41-42H,3-16,18,20-37H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C40H79O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,38-39,41-42H,3-16,18,20-37H2,1-2H3,(H,44,45)/b19-17-/t38-,39+/m0/s1
AuxInfo	1/1/N:4,5,9,10,14,15,19,20,22,23,17,24,12,25,7,26,2,27,1,6,28,11,29,16,30,21,31,18,32,13,33,8,34,35,37,36,38,39,40,3,43,44,41,42,45,47,48,49,46,50/E:(44,45)/F:4,5,9,10,14,15,19,20,22,23,17,24,12,25,7,26,2,27,1,6,28,11,29,16,30,21,31,18,32,13,33,8,34,35,37,36,38,39,40,3,43,44,41,45,42,47,48,49,46,50/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;;;;;s35s37;s36s38;d3;;s35;s39;;s3s40;s34s36;s37;s38;d42s45s48s49;s1;s2;s4;s4;s4;s5;s5;s5;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;s40;s43;s44;s45;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-19.5885,-.3397,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-18.7224,.1603,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-17.8564,.6603,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-16.9904,1.1603,0;-2,3.4641,0;-4.5,-.866,0;-16.1244,1.6603,0;-15.2583,2.1603,0;-14.3923,2.6603,0;-13.5263,3.1603,0;-12.6603,3.6603,0;-11.7942,4.1603,0;-10.9282,4.6603,0;-10.0622,5.1603,0;-9.1962,5.6603,0;-8.3301,6.1603,0;-7.4641,6.6603,0;-6.5981,7.1603,0;.5981,6.6962,0;-4.866,8.1603,0;-.4019,8.4282,0;-3.134,9.1603,0;.0981,7.5622,0;-4,8.6603,0;-5,6.9282,0;-.5359,10.6603,0;1.0981,5.8301,0;.9641,8.0622,0;-1.9019,11.0263,0;-3.5,7.7942,0;-5.7321,7.6603,0;-.9019,9.2942,0;-2.268,9.6603,0;-1.4019,10.1603,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-19.8385,.0933,0;-19.3385,-.7728,0;-20.0215,-.5897,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-7.5,-.366,0;-7.5,-1.366,0;-18.4724,-.2728,0;-18.9724,.5933,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-3.433,4.9462,0;-2.567,5.4462,0;-6.5,-.366,0;-6.5,-1.366,0;-17.6064,.2272,0;-18.1064,1.0933,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-5.5,-.366,0;-5.5,-1.366,0;-16.7404,.7272,0;-17.2404,1.5933,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-1.366,0;-4.5,-.366,0;-15.8744,1.2272,0;-16.3744,2.0933,0;-15.0083,1.7272,0;-15.5083,2.5933,0;-14.1423,2.2272,0;-14.6423,3.0933,0;-13.2763,2.7272,0;-13.7763,3.5933,0;-12.4103,3.2272,0;-12.9103,4.0933,0;-11.5442,3.7272,0;-12.0442,4.5933,0;-10.6782,4.2272,0;-11.1782,5.0933,0;-9.8122,4.7272,0;-10.3122,5.5933,0;-8.9462,5.2272,0;-9.4462,6.0933,0;-8.0801,5.7272,0;-8.5801,6.5933,0;-7.2141,6.2272,0;-7.7141,7.0933,0;-6.3481,6.7272,0;-6.8481,7.5933,0;.1651,6.4462,0;1.0311,6.9462,0;-5.116,8.5933,0;-4.616,7.7272,0;.0311,8.6782,0;-.8349,8.1782,0;-2.884,8.7272,0;-3.384,9.5933,0;-.3349,7.3122,0;-4.25,9.0933,0;.8481,5.3971,0;1.3971,7.8122,0;-1.6519,11.4593,0;
Duplicates	ChEBI185446_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185446_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185446_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185446_s0.sdf