CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187291_s0 (101723)

Formula C₃₄H₆₁O₁₂P

MW 692.82

InChIKey RFBFIDYTYDLLIU-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 39

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.39

logP 6.4644

PSA 192.77

MR 182.367

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -657.44882

PM7_Total_Energy_ev -8723.64791

PM7_Electronic_Energy_ev -99392.3336

PM7_Dipole_Debye 6.66548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.207

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 651.77

PM7_COSMO_Volue_cubic_ang 932.08

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 10.207

PM7_Energy_Gap_ev 8.963

PM7_Global_Hardness_ev 4.4815

PM7_Global_Softness_ev 0.22313957380341404

PM7_Chemical_Potential_ev -5.7255

PM7_Electronigativity_ev 5.7255

PM7_Back_Donation_Energy_ev -1.120375

PM7_Electrophilicity_ev 3.65740826174272

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(~{E})-9,12-dioxododec-10-enoyl]oxy-propyl] hexadecanoate

SMILES C(=CC(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)C=O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C=O)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C34H61O12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-33(39)43-28-32(29-45-47(41,42)44-27-31(38)26-36)46-34(40)24-19-16-13-14-17-21-30(37)22-20-25-35/h20,22,25,31-32,36,38H,2-19,21,23-24,26-29H2,1H3,(H,41,42)/f/h41H

InChI_3D 1S/C34H61O12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-33(39)43-28-32(29-45-47(41,42)44-27-31(38)26-36)46-34(40)24-19-16-13-14-17-21-30(37)22-20-25-35/h20,22,25,31-32,36,38H,2-19,21,23-24,26-29H2,1H3,(H,41,42)/b22-20+/t31-,32+/m0/s1

AuxInfo 1/1/N:7,11,15,19,22,24,26,28,27,25,23,21,20,16,17,18,12,13,14,1,8,2,9,10,3,29,31,30,32,4,33,34,5,6,35,40,36,41,37,38,39,42,43,45,46,44,47/E:(41,42)/F:7,11,15,19,22,24,26,28,27,25,23,21,20,16,17,18,12,13,14,1,8,2,9,10,3,29,31,30,32,4,33,34,5,6,35,40,36,41,37,38,42,39,43,45,46,44,47/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21;s22;s23;s24;s25;s26s27;;;;;s29s31;s30s32;d3;d4;d5;d6;;s29;s33;;s5s30;s6s34;s31;s32;d39s42s45s46;s1;s2;s3;s7;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;s34;s40;s41;s42;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;10.366,-.0981,0;8,-1.732,0;10.366,14.9019,0;1,-1.7321,0;10.366,.9019,0;7,-1.732,0;10.366,13.9019,0;2,-1.7321,0;10.366,1.9019,0;6,-1.732,0;10.366,12.9019,0;3,-1.7321,0;10.366,2.9019,0;5,-1.732,0;10.366,11.9019,0;4,-1.7321,0;10.366,3.9019,0;10.366,10.9019,0;10.366,4.9019,0;10.366,9.9019,0;10.366,5.9019,0;10.366,8.9019,0;10.366,6.9019,0;10.366,7.9019,0;5.5,-5.5981,0;9.5,-1.5981,0;7.5,-5.5981,0;9.5,-3.5981,0;6.5,-5.5981,0;9.5,-2.5981,0;-1.5,.866,0;-.5,-2.5981,0;11.232,-.5981,0;8.5,-.866,0;9.5,-6.5981,0;4.5,-5.5981,0;6.5,-6.5981,0;10.5,-5.5981,0;9.5,-.5981,0;8.5,-2.5981,0;8.5,-5.5981,0;9.5,-4.5981,0;9.5,-5.5981,0;.5,0,0;-1,-.866,0;-.25,1.299,0;10.866,14.9019,0;9.866,14.9019,0;10.366,15.4019,0;1,-2.2321,0;1,-1.2321,0;10.866,.9019,0;9.866,.9019,0;7,-1.232,0;7,-2.232,0;9.866,13.9019,0;10.866,13.9019,0;2,-2.2321,0;2,-1.2321,0;10.866,1.9019,0;9.866,1.9019,0;6,-1.232,0;6,-2.232,0;9.866,12.9019,0;10.866,12.9019,0;3,-2.2321,0;3,-1.2321,0;10.866,2.9019,0;9.866,2.9019,0;5,-1.232,0;5,-2.232,0;9.866,11.9019,0;10.866,11.9019,0;4,-2.2321,0;4,-1.2321,0;10.866,3.9019,0;9.866,3.9019,0;9.866,10.9019,0;10.866,10.9019,0;10.866,4.9019,0;9.866,4.9019,0;9.866,9.9019,0;10.866,9.9019,0;10.866,5.9019,0;9.866,5.9019,0;9.866,8.9019,0;10.866,8.9019,0;10.866,6.9019,0;9.866,6.9019,0;9.866,7.9019,0;10.866,7.9019,0;5.5,-5.0981,0;5.5,-6.0981,0;10,-1.5981,0;9,-1.5981,0;7.5,-6.0981,0;7.5,-5.0981,0;9,-3.5981,0;10,-3.5981,0;6.5,-5.0981,0;10,-2.5981,0;4.25,-5.1651,0;6.067,-6.8481,0;10.75,-6.0311,0;

Duplicates ChEBI187291_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187291_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187291_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187291_s0.sdf

Formula	C₃₄H₆₁O₁₂P
MW	692.82
InChIKey	RFBFIDYTYDLLIU-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	39
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.39
logP	6.4644
PSA	192.77
MR	182.367
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-657.44882
PM7_Total_Energy_ev	-8723.64791
PM7_Electronic_Energy_ev	-99392.3336
PM7_Dipole_Debye	6.66548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.207
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	651.77
PM7_COSMO_Volue_cubic_ang	932.08
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	10.207
PM7_Energy_Gap_ev	8.963
PM7_Global_Hardness_ev	4.4815
PM7_Global_Softness_ev	0.22313957380341404
PM7_Chemical_Potential_ev	-5.7255
PM7_Electronigativity_ev	5.7255
PM7_Back_Donation_Energy_ev	-1.120375
PM7_Electrophilicity_ev	3.65740826174272
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(~{E})-9,12-dioxododec-10-enoyl]oxy-propyl] hexadecanoate
SMILES	C(=CC(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C=O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C34H61O12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-33(39)43-28-32(29-45-47(41,42)44-27-31(38)26-36)46-34(40)24-19-16-13-14-17-21-30(37)22-20-25-35/h20,22,25,31-32,36,38H,2-19,21,23-24,26-29H2,1H3,(H,41,42)/f/h41H
InChI_3D	1S/C34H61O12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-33(39)43-28-32(29-45-47(41,42)44-27-31(38)26-36)46-34(40)24-19-16-13-14-17-21-30(37)22-20-25-35/h20,22,25,31-32,36,38H,2-19,21,23-24,26-29H2,1H3,(H,41,42)/b22-20+/t31-,32+/m0/s1
AuxInfo	1/1/N:7,11,15,19,22,24,26,28,27,25,23,21,20,16,17,18,12,13,14,1,8,2,9,10,3,29,31,30,32,4,33,34,5,6,35,40,36,41,37,38,39,42,43,45,46,44,47/E:(41,42)/F:7,11,15,19,22,24,26,28,27,25,23,21,20,16,17,18,12,13,14,1,8,2,9,10,3,29,31,30,32,4,33,34,5,6,35,40,36,41,37,38,42,39,43,45,46,44,47/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21;s22;s23;s24;s25;s26s27;;;;;s29s31;s30s32;d3;d4;d5;d6;;s29;s33;;s5s30;s6s34;s31;s32;d39s42s45s46;s1;s2;s3;s7;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;s34;s40;s41;s42;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;10.366,-.0981,0;8,-1.732,0;10.366,14.9019,0;1,-1.7321,0;10.366,.9019,0;7,-1.732,0;10.366,13.9019,0;2,-1.7321,0;10.366,1.9019,0;6,-1.732,0;10.366,12.9019,0;3,-1.7321,0;10.366,2.9019,0;5,-1.732,0;10.366,11.9019,0;4,-1.7321,0;10.366,3.9019,0;10.366,10.9019,0;10.366,4.9019,0;10.366,9.9019,0;10.366,5.9019,0;10.366,8.9019,0;10.366,6.9019,0;10.366,7.9019,0;5.5,-5.5981,0;9.5,-1.5981,0;7.5,-5.5981,0;9.5,-3.5981,0;6.5,-5.5981,0;9.5,-2.5981,0;-1.5,.866,0;-.5,-2.5981,0;11.232,-.5981,0;8.5,-.866,0;9.5,-6.5981,0;4.5,-5.5981,0;6.5,-6.5981,0;10.5,-5.5981,0;9.5,-.5981,0;8.5,-2.5981,0;8.5,-5.5981,0;9.5,-4.5981,0;9.5,-5.5981,0;.5,0,0;-1,-.866,0;-.25,1.299,0;10.866,14.9019,0;9.866,14.9019,0;10.366,15.4019,0;1,-2.2321,0;1,-1.2321,0;10.866,.9019,0;9.866,.9019,0;7,-1.232,0;7,-2.232,0;9.866,13.9019,0;10.866,13.9019,0;2,-2.2321,0;2,-1.2321,0;10.866,1.9019,0;9.866,1.9019,0;6,-1.232,0;6,-2.232,0;9.866,12.9019,0;10.866,12.9019,0;3,-2.2321,0;3,-1.2321,0;10.866,2.9019,0;9.866,2.9019,0;5,-1.232,0;5,-2.232,0;9.866,11.9019,0;10.866,11.9019,0;4,-2.2321,0;4,-1.2321,0;10.866,3.9019,0;9.866,3.9019,0;9.866,10.9019,0;10.866,10.9019,0;10.866,4.9019,0;9.866,4.9019,0;9.866,9.9019,0;10.866,9.9019,0;10.866,5.9019,0;9.866,5.9019,0;9.866,8.9019,0;10.866,8.9019,0;10.866,6.9019,0;9.866,6.9019,0;9.866,7.9019,0;10.866,7.9019,0;5.5,-5.0981,0;5.5,-6.0981,0;10,-1.5981,0;9,-1.5981,0;7.5,-6.0981,0;7.5,-5.0981,0;9,-3.5981,0;10,-3.5981,0;6.5,-5.0981,0;10,-2.5981,0;4.25,-5.1651,0;6.067,-6.8481,0;10.75,-6.0311,0;
Duplicates	ChEBI187291_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187291_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187291_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187291_s0.sdf