CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178745 (94837)

Formula C₃₉H₇₅O₈P

MW 702.99

InChIKey GYKMYGYVNHEGRY-DBVKRTKPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 41

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 13.56

logP 11.8497

PSA 129.17

MR 203.755

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -572.5703

PM7_Total_Energy_ev -8347.94149

PM7_Electronic_Energy_ev -102685.74353

PM7_Dipole_Debye 4.76712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev -0.364

PM7_COSMO_Area_square_ang 711.89

PM7_COSMO_Volue_cubic_ang 1031.05

PM7_Electron_Affinity_ev 0.364

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 9.224

PM7_Global_Hardness_ev 4.612

PM7_Global_Softness_ev 0.2168256721595837

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -1.153

PM7_Electrophilicity_ev 2.684364267129228

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

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

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

InChI 1/C39H75O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36H2,1-2H3,(H2,42,43,44)/f/h42-43H

InChI_3D 1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36H2,1-2H3,(H2,42,43,44)/b18-17-/t37-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,23,24,25,29,19,32,13,34,7,36,1,2,8,14,35,20,33,26,31,30,27,28,21,22,15,16,9,10,37,38,39,3,4,40,41,42,43,44,45,47,46,48/E:(42,43,44)/F:5,6,11,12,17,18,23,24,25,29,19,32,13,34,7,36,1,2,8,14,35,20,33,26,31,30,27,28,21,22,15,16,9,10,37,38,39,3,4,40,41,43,44,42,45,47,46,48/E:(42,43)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34s35;;;s37s38;d3;d4;;;;s3s37;s4s39;s38;d42s43s44s47;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;s43;s44;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-4,6.9282,0;-12.866,-17.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-3.5,6.0622,0;-12.866,-16.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-3,5.1962,0;-12.866,-15.5,0;-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,-14.5,0;-2,3.4641,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-13.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-12.5,0;-12.866,-8.5,0;-12.866,-11.5,0;-12.866,-9.5,0;-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,-17.5,0;-12.366,-17.5,0;-12.866,-18,0;-.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,-16.5,0;-13.366,-16.5,0;-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,-15.5,0;-13.366,-15.5,0;-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,-14.5,0;-13.366,-14.5,0;-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,-13.5,0;-13.366,-13.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-12.5,0;-13.366,-12.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-11.5,0;-13.366,-11.5,0;-13.366,-9.5,0;-12.366,-9.5,0;-12.366,-10.5,0;-13.366,-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 ChEBI178745

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178745.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178745.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178745.sdf

Formula	C₃₉H₇₅O₈P
MW	702.99
InChIKey	GYKMYGYVNHEGRY-DBVKRTKPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	41
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	13.56
logP	11.8497
PSA	129.17
MR	203.755
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-572.5703
PM7_Total_Energy_ev	-8347.94149
PM7_Electronic_Energy_ev	-102685.74353
PM7_Dipole_Debye	4.76712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	-0.364
PM7_COSMO_Area_square_ang	711.89
PM7_COSMO_Volue_cubic_ang	1031.05
PM7_Electron_Affinity_ev	0.364
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	9.224
PM7_Global_Hardness_ev	4.612
PM7_Global_Softness_ev	0.2168256721595837
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-1.153
PM7_Electrophilicity_ev	2.684364267129228
OPENEYE_Name	[(1~{R})-1-(hexadecanoyloxymethyl)-2-phosphonooxy-ethyl] (~{Z})-icos-11-enoate
SMILES	C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)COP(=O)(O)O
InChI	1/C39H75O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36H2,1-2H3,(H2,42,43,44)/f/h42-43H
InChI_3D	1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36H2,1-2H3,(H2,42,43,44)/b18-17-/t37-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,23,24,25,29,19,32,13,34,7,36,1,2,8,14,35,20,33,26,31,30,27,28,21,22,15,16,9,10,37,38,39,3,4,40,41,42,43,44,45,47,46,48/E:(42,43,44)/F:5,6,11,12,17,18,23,24,25,29,19,32,13,34,7,36,1,2,8,14,35,20,33,26,31,30,27,28,21,22,15,16,9,10,37,38,39,3,4,40,41,43,44,42,45,47,46,48/E:(42,43)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34s35;;;s37s38;d3;d4;;;;s3s37;s4s39;s38;d42s43s44s47;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;s43;s44;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-4,6.9282,0;-12.866,-17.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-3.5,6.0622,0;-12.866,-16.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-3,5.1962,0;-12.866,-15.5,0;-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,-14.5,0;-2,3.4641,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-13.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-12.5,0;-12.866,-8.5,0;-12.866,-11.5,0;-12.866,-9.5,0;-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,-17.5,0;-12.366,-17.5,0;-12.866,-18,0;-.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,-16.5,0;-13.366,-16.5,0;-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,-15.5,0;-13.366,-15.5,0;-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,-14.5,0;-13.366,-14.5,0;-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,-13.5,0;-13.366,-13.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-12.5,0;-13.366,-12.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-11.5,0;-13.366,-11.5,0;-13.366,-9.5,0;-12.366,-9.5,0;-12.366,-10.5,0;-13.366,-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	ChEBI178745
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178745.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178745.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178745.sdf