CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179074 (95124)

Formula C₃₇H₇₁O₈P

MW 674.94

InChIKey LCTKESRXOZSUCR-IHBONYPBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 116

Rotat_Bonds 39

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 12.57

logP 11.0695

PSA 129.17

MR 194.141

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -557.26368

PM7_Total_Energy_ev -8048.02907

PM7_Electronic_Energy_ev -89598.67504

PM7_Dipole_Debye 3.39349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 736.4

PM7_COSMO_Volue_cubic_ang 941.9

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 9.214

PM7_Global_Hardness_ev 4.607

PM7_Global_Softness_ev 0.21706099413935315

PM7_Chemical_Potential_ev -5.014

PM7_Electronigativity_ev 5.014

PM7_Back_Donation_Energy_ev -1.15175

PM7_Electrophilicity_ev 2.728477968309095

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

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

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

InChI 1/C37H71O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34H2,1-2H3,(H2,40,41,42)/f/h40-41H

InChI_3D 1S/C37H71O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34H2,1-2H3,(H2,40,41,42)/b17-16-/t35-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,23,24,25,29,19,32,13,34,7,1,2,8,14,20,33,26,31,30,27,28,21,22,15,16,9,10,35,36,37,3,4,38,39,40,41,42,43,45,44,46/E:(40,41,42)/F:5,6,11,12,17,18,23,24,25,29,19,32,13,34,7,1,2,8,14,20,33,26,31,30,27,28,21,22,15,16,9,10,35,36,37,3,4,38,39,41,42,40,43,45,44,46/E:(40,41)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32s33;;;s35s36;d3;d4;;;;s3s35;s4s37;s36;d40s41s42s45;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;s41;s42;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-4,6.9282,0;-12.866,-15.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-3.5,6.0622,0;-12.866,-14.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-3,5.1962,0;-12.866,-13.5,0;-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,-12.5,0;-2,3.4641,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-11.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-10.5,0;-12.866,-8.5,0;-12.866,-9.5,0;-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,-15.5,0;-12.366,-15.5,0;-12.866,-16,0;-.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,-14.5,0;-13.366,-14.5,0;-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,-13.5,0;-13.366,-13.5,0;-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,-12.5,0;-13.366,-12.5,0;-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,-11.5,0;-13.366,-11.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-10.5,0;-13.366,-10.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-9.5,0;-13.366,-9.5,0;-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 ChEBI179074

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179074.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179074.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179074.sdf

Formula	C₃₇H₇₁O₈P
MW	674.94
InChIKey	LCTKESRXOZSUCR-IHBONYPBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	116
Rotat_Bonds	39
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	12.57
logP	11.0695
PSA	129.17
MR	194.141
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-557.26368
PM7_Total_Energy_ev	-8048.02907
PM7_Electronic_Energy_ev	-89598.67504
PM7_Dipole_Debye	3.39349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	736.4
PM7_COSMO_Volue_cubic_ang	941.9
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	9.214
PM7_Global_Hardness_ev	4.607
PM7_Global_Softness_ev	0.21706099413935315
PM7_Chemical_Potential_ev	-5.014
PM7_Electronigativity_ev	5.014
PM7_Back_Donation_Energy_ev	-1.15175
PM7_Electrophilicity_ev	2.728477968309095
OPENEYE_Name	[(1~{R})-1-(phosphonooxymethyl)-2-tetradecanoyloxy-ethyl] (~{Z})-icos-11-enoate
SMILES	C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)COP(=O)(O)O
InChI	1/C37H71O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34H2,1-2H3,(H2,40,41,42)/f/h40-41H
InChI_3D	1S/C37H71O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34H2,1-2H3,(H2,40,41,42)/b17-16-/t35-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,23,24,25,29,19,32,13,34,7,1,2,8,14,20,33,26,31,30,27,28,21,22,15,16,9,10,35,36,37,3,4,38,39,40,41,42,43,45,44,46/E:(40,41,42)/F:5,6,11,12,17,18,23,24,25,29,19,32,13,34,7,1,2,8,14,20,33,26,31,30,27,28,21,22,15,16,9,10,35,36,37,3,4,38,39,41,42,40,43,45,44,46/E:(40,41)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32s33;;;s35s36;d3;d4;;;;s3s35;s4s37;s36;d40s41s42s45;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;s41;s42;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-4,6.9282,0;-12.866,-15.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-3.5,6.0622,0;-12.866,-14.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-3,5.1962,0;-12.866,-13.5,0;-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,-12.5,0;-2,3.4641,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-11.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-10.5,0;-12.866,-8.5,0;-12.866,-9.5,0;-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,-15.5,0;-12.366,-15.5,0;-12.866,-16,0;-.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,-14.5,0;-13.366,-14.5,0;-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,-13.5,0;-13.366,-13.5,0;-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,-12.5,0;-13.366,-12.5,0;-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,-11.5,0;-13.366,-11.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-10.5,0;-13.366,-10.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-9.5,0;-13.366,-9.5,0;-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	ChEBI179074
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179074.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179074.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179074.sdf