CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186147_s0 (100703)

Formula C₄₂H₇₇O₉P

MW 757.04

InChIKey FDTWAXVDPVXUJI-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 128

Rotat_Bonds 43

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.38

logP 11.0286

PSA 141.56

MR 218.801

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -530.37093

PM7_Total_Energy_ev -9035.3919

PM7_Electronic_Energy_ev -113737.97845

PM7_Dipole_Debye 5.35388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.631

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 759.04

PM7_COSMO_Volue_cubic_ang 1083.97

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 9.631

PM7_Energy_Gap_ev 9.149

PM7_Global_Hardness_ev 4.5745

PM7_Global_Softness_ev 0.21860312602470217

PM7_Chemical_Potential_ev -5.0565

PM7_Electronigativity_ev 5.0565

PM7_Back_Donation_Energy_ev -1.143625

PM7_Electrophilicity_ev 2.7946433763252814

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

SMILES C(=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CC=CCC=CCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C42H77O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,40-41,43-44H,3-10,12,14-16,18,20,23-25,27,29-39H2,1-2H3,(H,46,47)/f/h46H

InChI_3D 1S/C42H77O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,40-41,43-44H,3-10,12,14-16,18,20,23-25,27,29-39H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,28-26-/t40-,41+/m0/s1

AuxInfo 1/1/N:10,11,18,19,22,23,21,24,16,25,8,26,6,27,14,28,4,29,2,12,1,3,30,13,31,5,32,7,33,15,34,20,35,17,36,37,39,38,40,41,42,9,45,46,43,44,47,49,50,51,48,52/E:(46,47)/F:10,11,18,19,22,23,21,24,16,25,8,26,6,27,14,28,4,29,2,12,1,3,30,13,31,5,32,7,33,15,34,20,35,17,36,37,39,38,40,41,42,9,45,46,43,47,44,49,50,51,48,52/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s15s17;s16;s18s21;s19;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;;;;;s37s39;s38s40;d9;;s37;s41;;s9s42;s36s38;s39;s40;d44s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s39;s40;s40;s41;s42;s45;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-7,-1.7321,0;7,3.4641,0;-8.5,-18.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;6,3.4641,0;-8.5,-17.866,0;-5,-1.7321,0;4,3.4641,0;5,3.4641,0;-8.5,-16.866,0;-8.5,-15.866,0;-8.5,-14.866,0;-8.5,-13.866,0;-8.5,-12.866,0;-8.5,-11.866,0;-8.5,-10.866,0;-8.5,-9.866,0;-8.5,-8.866,0;-8.5,-7.866,0;-8.5,-6.866,0;-8.5,-5.866,0;-8.5,-4.866,0;-8.5,-3.866,0;-4.5,2.134,0;-8.5,-1.866,0;-6.5,2.134,0;-8.5,.134,0;-5.5,2.134,0;-8.5,-.866,0;-7.5,-2.5981,0;-8.5,3.134,0;-3.5,2.134,0;-5.5,3.134,0;-9.5,2.134,0;-7.5,-.866,0;-8.5,-2.866,0;-7.5,2.134,0;-8.5,1.134,0;-8.5,2.134,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-9,-18.866,0;-8,-18.866,0;-8.5,-19.366,0;-.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;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-8,-17.866,0;-9,-17.866,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;-8,-16.866,0;-9,-16.866,0;-8,-15.866,0;-9,-15.866,0;-8,-14.866,0;-9,-14.866,0;-8,-13.866,0;-9,-13.866,0;-8,-12.866,0;-9,-12.866,0;-8,-11.866,0;-9,-11.866,0;-8,-10.866,0;-9,-10.866,0;-8,-9.866,0;-9,-9.866,0;-8,-8.866,0;-9,-8.866,0;-8,-7.866,0;-9,-7.866,0;-8,-6.866,0;-9,-6.866,0;-8,-5.866,0;-9,-5.866,0;-8,-4.866,0;-9,-4.866,0;-8,-3.866,0;-9,-3.866,0;-4.5,1.634,0;-4.5,2.634,0;-9,-1.866,0;-8,-1.866,0;-6.5,2.634,0;-6.5,1.634,0;-8,.134,0;-9,.134,0;-5.5,1.634,0;-9,-.866,0;-3.25,1.701,0;-5.067,3.384,0;-9.75,2.567,0;

Duplicates ChEBI186147_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186147_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186147_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186147_s0.sdf

Formula	C₄₂H₇₇O₉P
MW	757.04
InChIKey	FDTWAXVDPVXUJI-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	128
Rotat_Bonds	43
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.38
logP	11.0286
PSA	141.56
MR	218.801
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-530.37093
PM7_Total_Energy_ev	-9035.3919
PM7_Electronic_Energy_ev	-113737.97845
PM7_Dipole_Debye	5.35388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.631
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	759.04
PM7_COSMO_Volue_cubic_ang	1083.97
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	9.631
PM7_Energy_Gap_ev	9.149
PM7_Global_Hardness_ev	4.5745
PM7_Global_Softness_ev	0.21860312602470217
PM7_Chemical_Potential_ev	-5.0565
PM7_Electronigativity_ev	5.0565
PM7_Back_Donation_Energy_ev	-1.143625
PM7_Electrophilicity_ev	2.7946433763252814
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C42H77O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,40-41,43-44H,3-10,12,14-16,18,20,23-25,27,29-39H2,1-2H3,(H,46,47)/f/h46H
InChI_3D	1S/C42H77O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,40-41,43-44H,3-10,12,14-16,18,20,23-25,27,29-39H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,28-26-/t40-,41+/m0/s1
AuxInfo	1/1/N:10,11,18,19,22,23,21,24,16,25,8,26,6,27,14,28,4,29,2,12,1,3,30,13,31,5,32,7,33,15,34,20,35,17,36,37,39,38,40,41,42,9,45,46,43,44,47,49,50,51,48,52/E:(46,47)/F:10,11,18,19,22,23,21,24,16,25,8,26,6,27,14,28,4,29,2,12,1,3,30,13,31,5,32,7,33,15,34,20,35,17,36,37,39,38,40,41,42,9,45,46,43,47,44,49,50,51,48,52/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s15s17;s16;s18s21;s19;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;;;;;s37s39;s38s40;d9;;s37;s41;;s9s42;s36s38;s39;s40;d44s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s39;s40;s40;s41;s42;s45;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-7,-1.7321,0;7,3.4641,0;-8.5,-18.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;6,3.4641,0;-8.5,-17.866,0;-5,-1.7321,0;4,3.4641,0;5,3.4641,0;-8.5,-16.866,0;-8.5,-15.866,0;-8.5,-14.866,0;-8.5,-13.866,0;-8.5,-12.866,0;-8.5,-11.866,0;-8.5,-10.866,0;-8.5,-9.866,0;-8.5,-8.866,0;-8.5,-7.866,0;-8.5,-6.866,0;-8.5,-5.866,0;-8.5,-4.866,0;-8.5,-3.866,0;-4.5,2.134,0;-8.5,-1.866,0;-6.5,2.134,0;-8.5,.134,0;-5.5,2.134,0;-8.5,-.866,0;-7.5,-2.5981,0;-8.5,3.134,0;-3.5,2.134,0;-5.5,3.134,0;-9.5,2.134,0;-7.5,-.866,0;-8.5,-2.866,0;-7.5,2.134,0;-8.5,1.134,0;-8.5,2.134,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-9,-18.866,0;-8,-18.866,0;-8.5,-19.366,0;-.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;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-8,-17.866,0;-9,-17.866,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;-8,-16.866,0;-9,-16.866,0;-8,-15.866,0;-9,-15.866,0;-8,-14.866,0;-9,-14.866,0;-8,-13.866,0;-9,-13.866,0;-8,-12.866,0;-9,-12.866,0;-8,-11.866,0;-9,-11.866,0;-8,-10.866,0;-9,-10.866,0;-8,-9.866,0;-9,-9.866,0;-8,-8.866,0;-9,-8.866,0;-8,-7.866,0;-9,-7.866,0;-8,-6.866,0;-9,-6.866,0;-8,-5.866,0;-9,-5.866,0;-8,-4.866,0;-9,-4.866,0;-8,-3.866,0;-9,-3.866,0;-4.5,1.634,0;-4.5,2.634,0;-9,-1.866,0;-8,-1.866,0;-6.5,2.634,0;-6.5,1.634,0;-8,.134,0;-9,.134,0;-5.5,1.634,0;-9,-.866,0;-3.25,1.701,0;-5.067,3.384,0;-9.75,2.567,0;
Duplicates	ChEBI186147_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186147_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186147_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186147_s0.sdf