CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178746 (94838)

Formula C₃₉H₇₅O₈P

MW 702.99

InChIKey MIPHZEWYUUSZAP-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 21

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 -573.74385

PM7_Total_Energy_ev -8347.95361

PM7_Electronic_Energy_ev -102505.69789

PM7_Dipole_Debye 2.26131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 702.28

PM7_COSMO_Volue_cubic_ang 1002.45

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 9.213

PM7_Global_Hardness_ev 4.6065

PM7_Global_Softness_ev 0.21708455443395203

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -1.151625

PM7_Electrophilicity_ev 2.7054223651362204

OPENEYE_Name [(2~{R})-3-phosphonooxy-2-tetradecanoyloxy-propyl] (~{Z})-docos-11-enoate

SMILES C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCCCC/C=CCCCCCCCCCC

InChI 1/C39H75O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-23-14-12-10-8-6-4-2/h18-19,37H,3-17,20-36H2,1-2H3,(H2,42,43,44)/f/h42-43H

InChI_3D 1S/C39H75O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-23-14-12-10-8-6-4-2/h18-19,37H,3-17,20-36H2,1-2H3,(H2,42,43,44)/b19-18-/t37-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,23,24,29,30,32,34,26,36,20,14,8,2,1,7,13,19,35,25,31,33,27,28,21,22,15,16,9,10,37,38,39,3,4,40,41,42,43,44,45,47,46,48/E:(42,43,44)/F:5,6,11,12,17,18,23,24,29,30,32,34,26,36,20,14,8,2,1,7,13,19,35,25,31,33,27,28,21,22,15,16,9,10,37,38,39,3,4,40,41,43,44,42,45,47,46,48/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;s19;s20;s21;s22;s23;s24;s25s27;s26s29;s28;s30;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;-5,8.6603,0;-3.366,11.0263,0;4.5,-9.5263,0;-3.366,24.0263,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;-3.366,12.0263,0;4,-8.6603,0;-3.366,23.0263,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;-3.366,13.0263,0;3.5,-7.7942,0;-3.366,22.0263,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;-3.366,14.0263,0;3,-6.9282,0;-3.366,21.0263,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;-3.366,15.0263,0;2.5,-6.0622,0;-3.366,20.0263,0;-2.5,4.3301,0;2,-5.1962,0;-3.366,16.0263,0;-3.366,19.0263,0;-3.366,17.0263,0;-3.366,18.0263,0;-3.5,9.5263,0;-1.5,9.5263,0;-2.5,9.5263,0;-6,8.6603,0;-4.232,10.5263,0;1.5,9.5263,0;.5,8.5263,0;.5,10.5263,0;-4.5,9.5263,0;-2.5,10.5263,0;-.5,9.5263,0;.5,9.5263,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-3.866,24.0263,0;-2.866,24.0263,0;-3.366,24.5263,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.866,12.0263,0;-2.866,12.0263,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.866,23.0263,0;-3.866,23.0263,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.866,13.0263,0;-2.866,13.0263,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.866,22.0263,0;-3.866,22.0263,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.866,14.0263,0;-2.866,14.0263,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.866,21.0263,0;-3.866,21.0263,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.866,15.0263,0;-2.866,15.0263,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.866,20.0263,0;-3.866,20.0263,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-3.866,16.0263,0;-2.866,16.0263,0;-2.866,19.0263,0;-3.866,19.0263,0;-3.866,17.0263,0;-2.866,17.0263,0;-2.866,18.0263,0;-3.866,18.0263,0;-3.5,9.0263,0;-3.5,10.0263,0;-1.5,10.0263,0;-1.5,9.0263,0;-2.5,9.0263,0;.933,8.2763,0;.067,10.7763,0;

Duplicates ChEBI178746

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178746.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178746.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178746.sdf

Formula	C₃₉H₇₅O₈P
MW	702.99
InChIKey	MIPHZEWYUUSZAP-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	21
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	-573.74385
PM7_Total_Energy_ev	-8347.95361
PM7_Electronic_Energy_ev	-102505.69789
PM7_Dipole_Debye	2.26131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	702.28
PM7_COSMO_Volue_cubic_ang	1002.45
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	9.213
PM7_Global_Hardness_ev	4.6065
PM7_Global_Softness_ev	0.21708455443395203
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-1.151625
PM7_Electrophilicity_ev	2.7054223651362204
OPENEYE_Name	[(2~{R})-3-phosphonooxy-2-tetradecanoyloxy-propyl] (~{Z})-docos-11-enoate
SMILES	C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCCCC/C=CCCCCCCCCCC
InChI	1/C39H75O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-23-14-12-10-8-6-4-2/h18-19,37H,3-17,20-36H2,1-2H3,(H2,42,43,44)/f/h42-43H
InChI_3D	1S/C39H75O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-23-14-12-10-8-6-4-2/h18-19,37H,3-17,20-36H2,1-2H3,(H2,42,43,44)/b19-18-/t37-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,23,24,29,30,32,34,26,36,20,14,8,2,1,7,13,19,35,25,31,33,27,28,21,22,15,16,9,10,37,38,39,3,4,40,41,42,43,44,45,47,46,48/E:(42,43,44)/F:5,6,11,12,17,18,23,24,29,30,32,34,26,36,20,14,8,2,1,7,13,19,35,25,31,33,27,28,21,22,15,16,9,10,37,38,39,3,4,40,41,43,44,42,45,47,46,48/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;s19;s20;s21;s22;s23;s24;s25s27;s26s29;s28;s30;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;-5,8.6603,0;-3.366,11.0263,0;4.5,-9.5263,0;-3.366,24.0263,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;-3.366,12.0263,0;4,-8.6603,0;-3.366,23.0263,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;-3.366,13.0263,0;3.5,-7.7942,0;-3.366,22.0263,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;-3.366,14.0263,0;3,-6.9282,0;-3.366,21.0263,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;-3.366,15.0263,0;2.5,-6.0622,0;-3.366,20.0263,0;-2.5,4.3301,0;2,-5.1962,0;-3.366,16.0263,0;-3.366,19.0263,0;-3.366,17.0263,0;-3.366,18.0263,0;-3.5,9.5263,0;-1.5,9.5263,0;-2.5,9.5263,0;-6,8.6603,0;-4.232,10.5263,0;1.5,9.5263,0;.5,8.5263,0;.5,10.5263,0;-4.5,9.5263,0;-2.5,10.5263,0;-.5,9.5263,0;.5,9.5263,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-3.866,24.0263,0;-2.866,24.0263,0;-3.366,24.5263,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.866,12.0263,0;-2.866,12.0263,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.866,23.0263,0;-3.866,23.0263,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.866,13.0263,0;-2.866,13.0263,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.866,22.0263,0;-3.866,22.0263,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.866,14.0263,0;-2.866,14.0263,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.866,21.0263,0;-3.866,21.0263,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.866,15.0263,0;-2.866,15.0263,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.866,20.0263,0;-3.866,20.0263,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-3.866,16.0263,0;-2.866,16.0263,0;-2.866,19.0263,0;-3.866,19.0263,0;-3.866,17.0263,0;-2.866,17.0263,0;-2.866,18.0263,0;-3.866,18.0263,0;-3.5,9.0263,0;-3.5,10.0263,0;-1.5,10.0263,0;-1.5,9.0263,0;-2.5,9.0263,0;.933,8.2763,0;.067,10.7763,0;
Duplicates	ChEBI178746
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178746.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178746.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178746.sdf