CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186204_s0 (100754)

Formula C₃₆H₆₉O₉P

MW 676.91

InChIKey UERLHGISINMPNT-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 114

Rotat_Bonds 39

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.8

logP 9.4836

PSA 141.56

MR 190.907

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -548.90694

PM7_Total_Energy_ev -8191.16659

PM7_Electronic_Energy_ev -100425.27008

PM7_Dipole_Debye 3.17825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 658.48

PM7_COSMO_Volue_cubic_ang 953.65

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 8.793

PM7_Global_Hardness_ev 4.3965

PM7_Global_Softness_ev 0.22745365631752532

PM7_Chemical_Potential_ev -4.8475

PM7_Electronigativity_ev 4.8475

PM7_Back_Donation_Energy_ev -1.099125

PM7_Electrophilicity_ev 2.6723821505743204

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

SMILES C(=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CCCC

Canonical_SMILES CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C36H69O9P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-42-32-35(33-44-46(40,41)43-31-34(38)30-37)45-36(39)28-26-24-22-20-18-14-12-10-8-6-4-2/h10,12,27,29,34-35,37-38H,3-9,11,13-26,28,30-33H2,1-2H3,(H,40,41)/f/h40H

InChI_3D 1S/C36H69O9P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-42-32-35(33-44-46(40,41)43-31-34(38)30-37)45-36(39)28-26-24-22-20-18-14-12-10-8-6-4-2/h10,12,27,29,34-35,37-38H,3-9,11,13-26,28,30-33H2,1-2H3,(H,40,41)/b12-10-,29-27-/t34-,35+/m0/s1

AuxInfo 1/1/N:7,6,13,12,18,14,22,8,25,1,27,2,29,9,30,28,26,15,24,19,20,23,16,21,10,17,3,11,4,31,33,32,34,35,36,5,39,40,37,38,41,42,44,45,43,46/E:(40,41)/F:7,6,13,12,18,14,22,8,25,1,27,2,29,9,30,28,26,15,24,19,20,23,16,21,10,17,3,11,4,31,33,32,34,35,36,5,39,40,37,41,38,42,44,45,43,46/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8s12;s9;s10;s11;s13;s15;s16;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28s29;;;;;s31s33;s32s34;d5;;s31;s35;;s4s32;s5s36;s33;s34;d38s41s44s45;s1;s2;s3;s4;s6;s6;s6;s7;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;s36;s39;s40;s41;/rC:;-.5,-.866,0;2.4019,-11.1603,0;3.2679,-10.6603,0;3.5,-7.7942,0;-2,3.4641,0;2.4019,-25.1603,0;-.5,.866,0;0,-1.7321,0;2.4019,-12.1603,0;3,-6.9282,0;-1.5,2.5981,0;2.4019,-24.1603,0;-1,1.7321,0;.5,-2.5981,0;2.4019,-13.1603,0;2.5,-6.0622,0;2.4019,-23.1603,0;1,-3.4641,0;2.4019,-14.1603,0;2,-5.1962,0;2.4019,-22.1603,0;1.5,-4.3301,0;2.4019,-15.1603,0;2.4019,-21.1603,0;2.4019,-16.1603,0;2.4019,-20.1603,0;2.4019,-17.1603,0;2.4019,-19.1603,0;2.4019,-18.1603,0;5.5981,-3.6962,0;4.134,-9.1603,0;6.5981,-5.4282,0;5.866,-8.1603,0;6.0981,-4.5622,0;5,-8.6603,0;3,-8.6603,0;8.4641,-6.6603,0;5.0981,-2.8301,0;6.9641,-4.0622,0;8.0981,-8.0263,0;3.2679,-9.6603,0;4.5,-7.7942,0;7.0981,-6.2942,0;6.732,-7.6603,0;7.5981,-7.1603,0;.5,0,0;-1,-.866,0;1.9689,-10.9103,0;3.701,-10.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;1.9019,-25.1603,0;2.9019,-25.1603,0;2.4019,-25.6603,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.9019,-12.1603,0;2.9019,-12.1603,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;2.9019,-24.1603,0;1.9019,-24.1603,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.9019,-13.1603,0;2.9019,-13.1603,0;2.067,-6.3122,0;2.933,-5.8122,0;2.9019,-23.1603,0;1.9019,-23.1603,0;1.433,-3.2141,0;.567,-3.7141,0;1.9019,-14.1603,0;2.9019,-14.1603,0;1.567,-5.4462,0;2.433,-4.9462,0;2.9019,-22.1603,0;1.9019,-22.1603,0;1.933,-4.0801,0;1.067,-4.5801,0;1.9019,-15.1603,0;2.9019,-15.1603,0;2.9019,-21.1603,0;1.9019,-21.1603,0;1.9019,-16.1603,0;2.9019,-16.1603,0;2.9019,-20.1603,0;1.9019,-20.1603,0;1.9019,-17.1603,0;2.9019,-17.1603,0;2.9019,-19.1603,0;1.9019,-19.1603,0;1.9019,-18.1603,0;2.9019,-18.1603,0;5.1651,-3.9462,0;6.0311,-3.4462,0;4.384,-9.5933,0;3.884,-8.7272,0;7.0311,-5.1782,0;6.1651,-5.6782,0;5.616,-7.7272,0;6.116,-8.5933,0;5.6651,-4.8122,0;5.25,-9.0933,0;4.5981,-2.8301,0;6.9641,-3.5622,0;8.5981,-8.0263,0;

Duplicates ChEBI186204_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186204_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186204_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186204_s0.sdf

Formula	C₃₆H₆₉O₉P
MW	676.91
InChIKey	UERLHGISINMPNT-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	114
Rotat_Bonds	39
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.8
logP	9.4836
PSA	141.56
MR	190.907
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-548.90694
PM7_Total_Energy_ev	-8191.16659
PM7_Electronic_Energy_ev	-100425.27008
PM7_Dipole_Debye	3.17825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	658.48
PM7_COSMO_Volue_cubic_ang	953.65
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	8.793
PM7_Global_Hardness_ev	4.3965
PM7_Global_Softness_ev	0.22745365631752532
PM7_Chemical_Potential_ev	-4.8475
PM7_Electronigativity_ev	4.8475
PM7_Back_Donation_Energy_ev	-1.099125
PM7_Electrophilicity_ev	2.6723821505743204
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-1-enoxy]ethyl] (~{Z})-tetradec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C36H69O9P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-42-32-35(33-44-46(40,41)43-31-34(38)30-37)45-36(39)28-26-24-22-20-18-14-12-10-8-6-4-2/h10,12,27,29,34-35,37-38H,3-9,11,13-26,28,30-33H2,1-2H3,(H,40,41)/f/h40H
InChI_3D	1S/C36H69O9P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-42-32-35(33-44-46(40,41)43-31-34(38)30-37)45-36(39)28-26-24-22-20-18-14-12-10-8-6-4-2/h10,12,27,29,34-35,37-38H,3-9,11,13-26,28,30-33H2,1-2H3,(H,40,41)/b12-10-,29-27-/t34-,35+/m0/s1
AuxInfo	1/1/N:7,6,13,12,18,14,22,8,25,1,27,2,29,9,30,28,26,15,24,19,20,23,16,21,10,17,3,11,4,31,33,32,34,35,36,5,39,40,37,38,41,42,44,45,43,46/E:(40,41)/F:7,6,13,12,18,14,22,8,25,1,27,2,29,9,30,28,26,15,24,19,20,23,16,21,10,17,3,11,4,31,33,32,34,35,36,5,39,40,37,41,38,42,44,45,43,46/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8s12;s9;s10;s11;s13;s15;s16;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28s29;;;;;s31s33;s32s34;d5;;s31;s35;;s4s32;s5s36;s33;s34;d38s41s44s45;s1;s2;s3;s4;s6;s6;s6;s7;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;s36;s39;s40;s41;/rC:;-.5,-.866,0;2.4019,-11.1603,0;3.2679,-10.6603,0;3.5,-7.7942,0;-2,3.4641,0;2.4019,-25.1603,0;-.5,.866,0;0,-1.7321,0;2.4019,-12.1603,0;3,-6.9282,0;-1.5,2.5981,0;2.4019,-24.1603,0;-1,1.7321,0;.5,-2.5981,0;2.4019,-13.1603,0;2.5,-6.0622,0;2.4019,-23.1603,0;1,-3.4641,0;2.4019,-14.1603,0;2,-5.1962,0;2.4019,-22.1603,0;1.5,-4.3301,0;2.4019,-15.1603,0;2.4019,-21.1603,0;2.4019,-16.1603,0;2.4019,-20.1603,0;2.4019,-17.1603,0;2.4019,-19.1603,0;2.4019,-18.1603,0;5.5981,-3.6962,0;4.134,-9.1603,0;6.5981,-5.4282,0;5.866,-8.1603,0;6.0981,-4.5622,0;5,-8.6603,0;3,-8.6603,0;8.4641,-6.6603,0;5.0981,-2.8301,0;6.9641,-4.0622,0;8.0981,-8.0263,0;3.2679,-9.6603,0;4.5,-7.7942,0;7.0981,-6.2942,0;6.732,-7.6603,0;7.5981,-7.1603,0;.5,0,0;-1,-.866,0;1.9689,-10.9103,0;3.701,-10.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;1.9019,-25.1603,0;2.9019,-25.1603,0;2.4019,-25.6603,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.9019,-12.1603,0;2.9019,-12.1603,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;2.9019,-24.1603,0;1.9019,-24.1603,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.9019,-13.1603,0;2.9019,-13.1603,0;2.067,-6.3122,0;2.933,-5.8122,0;2.9019,-23.1603,0;1.9019,-23.1603,0;1.433,-3.2141,0;.567,-3.7141,0;1.9019,-14.1603,0;2.9019,-14.1603,0;1.567,-5.4462,0;2.433,-4.9462,0;2.9019,-22.1603,0;1.9019,-22.1603,0;1.933,-4.0801,0;1.067,-4.5801,0;1.9019,-15.1603,0;2.9019,-15.1603,0;2.9019,-21.1603,0;1.9019,-21.1603,0;1.9019,-16.1603,0;2.9019,-16.1603,0;2.9019,-20.1603,0;1.9019,-20.1603,0;1.9019,-17.1603,0;2.9019,-17.1603,0;2.9019,-19.1603,0;1.9019,-19.1603,0;1.9019,-18.1603,0;2.9019,-18.1603,0;5.1651,-3.9462,0;6.0311,-3.4462,0;4.384,-9.5933,0;3.884,-8.7272,0;7.0311,-5.1782,0;6.1651,-5.6782,0;5.616,-7.7272,0;6.116,-8.5933,0;5.6651,-4.8122,0;5.25,-9.0933,0;4.5981,-2.8301,0;6.9641,-3.5622,0;8.5981,-8.0263,0;
Duplicates	ChEBI186204_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186204_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186204_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186204_s0.sdf