CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186999 (101460)

Formula C₃₇H₆₇O₈P

MW 670.91

InChIKey DXBFNSRTGBROPM-IHBONYPBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 112

Rotat_Bonds 37

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 11.27

logP 10.6215

PSA 129.17

MR 193.193

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -513.18025

PM7_Total_Energy_ev -7992.58066

PM7_Electronic_Energy_ev -96509.11284

PM7_Dipole_Debye 2.17614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 660.4

PM7_COSMO_Volue_cubic_ang 958.7

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 9.185

PM7_Global_Hardness_ev 4.5925

PM7_Global_Softness_ev 0.21774632553075668

PM7_Chemical_Potential_ev -4.9655

PM7_Electronigativity_ev 4.9655

PM7_Back_Donation_Energy_ev -1.148125

PM7_Electrophilicity_ev 2.6843974142623845

OPENEYE_Name [(1~{R})-1-(phosphonooxymethyl)-2-tetradecanoyloxy-ethyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate

SMILES C(=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O)CC=CCCCCC

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

InChI 1/C37H67O8P/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/h11,13,16-17,19-20,35H,3-10,12,14-15,18,21-34H2,1-2H3,(H2,40,41,42)/f/h40-41H

InChI_3D 1S/C37H67O8P/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/h11,13,16-17,19-20,35H,3-10,12,14-15,18,21-34H2,1-2H3,(H2,40,41,42)/b13-11-,17-16-,20-19-/t35-/m1/s1

AuxInfo 1/1/N:9,10,17,18,23,24,19,28,13,30,5,32,3,34,11,1,2,12,4,6,33,14,31,20,29,25,26,27,21,22,15,16,35,36,37,7,8,38,39,40,41,42,43,45,44,46/E:(40,41,42)/F:9,10,17,18,23,24,19,28,13,30,5,32,3,34,11,1,2,12,4,6,33,14,31,20,29,25,26,27,21,22,15,16,35,36,37,7,8,38,39,41,42,40,43,45,44,46/E:(40,41)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s19;s18;s20;s21;s22s25;s24;s26;s28;s29;s30;s31;s32s33;;;s35s36;d7;d8;;;;s7s35;s8s37;s36;d40s41s42s45;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.366,-3.366,0;-10,-1.7321,0;4.5,2.5981,0;-12.366,-16.366,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-12.366,-4.366,0;-9,-1.7321,0;3.5,2.5981,0;-12.366,-15.366,0;1.5,2.5981,0;-5,-1.7321,0;-12.366,-5.366,0;-8,-1.7321,0;2.5,2.5981,0;-12.366,-14.366,0;-6,-1.7321,0;-12.366,-6.366,0;-7,-1.7321,0;-12.366,-13.366,0;-12.366,-7.366,0;-12.366,-12.366,0;-12.366,-8.366,0;-12.366,-11.366,0;-12.366,-9.366,0;-12.366,-10.366,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,-.866,0;-13.232,-2.866,0;-10.5,-2.5981,0;-11.5,3.134,0;-12.5,2.134,0;-10.5,2.134,0;-11.5,-2.866,0;-10.5,-.866,0;-11.5,1.134,0;-11.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12.866,-16.366,0;-11.866,-16.366,0;-12.366,-16.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12.866,-4.366,0;-11.866,-4.366,0;-9,-2.2321,0;-9,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11.866,-15.366,0;-12.866,-15.366,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12.866,-5.366,0;-11.866,-5.366,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11.866,-14.366,0;-12.866,-14.366,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-6.366,0;-11.866,-6.366,0;-7,-2.2321,0;-7,-1.2321,0;-11.866,-13.366,0;-12.866,-13.366,0;-12.866,-7.366,0;-11.866,-7.366,0;-11.866,-12.366,0;-12.866,-12.366,0;-12.866,-8.366,0;-11.866,-8.366,0;-11.866,-11.366,0;-12.866,-11.366,0;-12.866,-9.366,0;-11.866,-9.366,0;-11.866,-10.366,0;-12.866,-10.366,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-12,-.866,0;-12.75,2.567,0;-10.25,1.701,0;

Duplicates ChEBI186999

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186999.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186999.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186999.sdf

Formula	C₃₇H₆₇O₈P
MW	670.91
InChIKey	DXBFNSRTGBROPM-IHBONYPBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	112
Rotat_Bonds	37
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	11.27
logP	10.6215
PSA	129.17
MR	193.193
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-513.18025
PM7_Total_Energy_ev	-7992.58066
PM7_Electronic_Energy_ev	-96509.11284
PM7_Dipole_Debye	2.17614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	660.4
PM7_COSMO_Volue_cubic_ang	958.7
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	9.185
PM7_Global_Hardness_ev	4.5925
PM7_Global_Softness_ev	0.21774632553075668
PM7_Chemical_Potential_ev	-4.9655
PM7_Electronigativity_ev	4.9655
PM7_Back_Donation_Energy_ev	-1.148125
PM7_Electrophilicity_ev	2.6843974142623845
OPENEYE_Name	[(1~{R})-1-(phosphonooxymethyl)-2-tetradecanoyloxy-ethyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILES	C(=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O)CC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C37H67O8P/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/h11,13,16-17,19-20,35H,3-10,12,14-15,18,21-34H2,1-2H3,(H2,40,41,42)/f/h40-41H
InChI_3D	1S/C37H67O8P/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/h11,13,16-17,19-20,35H,3-10,12,14-15,18,21-34H2,1-2H3,(H2,40,41,42)/b13-11-,17-16-,20-19-/t35-/m1/s1
AuxInfo	1/1/N:9,10,17,18,23,24,19,28,13,30,5,32,3,34,11,1,2,12,4,6,33,14,31,20,29,25,26,27,21,22,15,16,35,36,37,7,8,38,39,40,41,42,43,45,44,46/E:(40,41,42)/F:9,10,17,18,23,24,19,28,13,30,5,32,3,34,11,1,2,12,4,6,33,14,31,20,29,25,26,27,21,22,15,16,35,36,37,7,8,38,39,41,42,40,43,45,44,46/E:(40,41)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s19;s18;s20;s21;s22s25;s24;s26;s28;s29;s30;s31;s32s33;;;s35s36;d7;d8;;;;s7s35;s8s37;s36;d40s41s42s45;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.366,-3.366,0;-10,-1.7321,0;4.5,2.5981,0;-12.366,-16.366,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-12.366,-4.366,0;-9,-1.7321,0;3.5,2.5981,0;-12.366,-15.366,0;1.5,2.5981,0;-5,-1.7321,0;-12.366,-5.366,0;-8,-1.7321,0;2.5,2.5981,0;-12.366,-14.366,0;-6,-1.7321,0;-12.366,-6.366,0;-7,-1.7321,0;-12.366,-13.366,0;-12.366,-7.366,0;-12.366,-12.366,0;-12.366,-8.366,0;-12.366,-11.366,0;-12.366,-9.366,0;-12.366,-10.366,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,-.866,0;-13.232,-2.866,0;-10.5,-2.5981,0;-11.5,3.134,0;-12.5,2.134,0;-10.5,2.134,0;-11.5,-2.866,0;-10.5,-.866,0;-11.5,1.134,0;-11.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12.866,-16.366,0;-11.866,-16.366,0;-12.366,-16.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12.866,-4.366,0;-11.866,-4.366,0;-9,-2.2321,0;-9,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11.866,-15.366,0;-12.866,-15.366,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12.866,-5.366,0;-11.866,-5.366,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11.866,-14.366,0;-12.866,-14.366,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-6.366,0;-11.866,-6.366,0;-7,-2.2321,0;-7,-1.2321,0;-11.866,-13.366,0;-12.866,-13.366,0;-12.866,-7.366,0;-11.866,-7.366,0;-11.866,-12.366,0;-12.866,-12.366,0;-12.866,-8.366,0;-11.866,-8.366,0;-11.866,-11.366,0;-12.866,-11.366,0;-12.866,-9.366,0;-11.866,-9.366,0;-11.866,-10.366,0;-12.866,-10.366,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-12,-.866,0;-12.75,2.567,0;-10.25,1.701,0;
Duplicates	ChEBI186999
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186999.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186999.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186999.sdf