CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180846_s0 (96627)

Formula C₄₂H₈₂O₁₃P₂

MW 857.05

InChIKey DYONCWMMYJGWET-YQENEGPONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 139

Number_Heavy_Atoms 57

Number_Rings 0

Number_Bonds 138

Rotat_Bonds 49

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 12.42

logP 11.3442

PSA 214.97

MR 231.333

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -846.84638

PM7_Total_Energy_ev -10465.43896

PM7_Electronic_Energy_ev -140655.4465

PM7_Dipole_Debye 5.68201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 804.39

PM7_COSMO_Volue_cubic_ang 1137.81

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 8.984

PM7_Global_Hardness_ev 4.492

PM7_Global_Softness_ev 0.2226179875333927

PM7_Chemical_Potential_ev -5.041

PM7_Electronigativity_ev 5.041

PM7_Back_Donation_Energy_ev -1.123

PM7_Electrophilicity_ev 2.828548642030276

OPENEYE_Name [(1~{R})-1-[[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxymethyl]-2-[(~{Z})-octadec-11-enoyl]oxy-ethyl] octadecanoate

SMILES C(=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCCCC)CCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O)COC(=O)CCCCCCCCC/C=CCCCCCC

InChI 1/C42H82O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,39-40,43H,3-12,14,16-38H2,1-2H3,(H,49,50)(H2,46,47,48)/f/h46-47,49H

InChI_3D 1S/C42H82O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,39-40,43H,3-12,14,16-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b15-13-/t39-,40+/m0/s1

AuxInfo 1/1/N:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,34,8,36,14,35,20,33,24,31,28,29,25,26,21,22,15,16,9,10,39,40,37,38,42,41,3,4,47,43,44,45,48,49,46,50,51,53,55,54,52,56,57/E:(46,47,48)(49,50)/F:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,34,8,36,14,35,20,33,24,31,28,29,25,26,21,22,15,16,9,10,39,40,37,38,42,41,3,4,47,43,44,48,49,45,50,46,51,53,55,54,52,56,57/E:(46,47)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s25;s26;s27;s29;s30;s31;s32;s33;s34s35;;;;;s37s38;s39s40;d3;d4;;;s42;;;;s3s37;s4s41;s39;s38;s40;d45s48s49s53;d46s50s54s55;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;s39;s40;s40;s41;s42;s47;s48;s49;s50;/rC:;-.5,-.866,0;-10.5,-.866,0;-12.134,1.5,0;-3,5.1962,0;-12.134,18.5,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-12.134,2.5,0;-2.5,4.3301,0;-12.134,17.5,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-12.134,3.5,0;-2,3.4641,0;-12.134,16.5,0;-1.5,2.5981,0;-3.5,-.866,0;-7.5,-.866,0;-12.134,4.5,0;-12.134,15.5,0;-4.5,-.866,0;-6.5,-.866,0;-12.134,5.5,0;-12.134,14.5,0;-5.5,-.866,0;-12.134,6.5,0;-12.134,13.5,0;-12.134,7.5,0;-12.134,12.5,0;-12.134,8.5,0;-12.134,11.5,0;-12.134,9.5,0;-12.134,10.5,0;-12,0,0;-14,0,0;-16,-4,0;-16,-2,0;-13,0,0;-16,-3,0;-11,-1.7321,0;-11.268,1,0;-16,-7,0;-16,1,0;-15,-3,0;-15,-6,0;-17,-6,0;-17,0,0;-11,0,0;-13,1,0;-16,-5,0;-15,0,0;-16,-1,0;-16,-6,0;-16,0,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-11.634,18.5,0;-12.634,18.5,0;-12.134,19,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-11.634,2.5,0;-12.634,2.5,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.634,17.5,0;-11.634,17.5,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-11.634,3.5,0;-12.634,3.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.634,16.5,0;-11.634,16.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-11.634,4.5,0;-12.634,4.5,0;-12.634,15.5,0;-11.634,15.5,0;-4.5,-.366,0;-4.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-11.634,5.5,0;-12.634,5.5,0;-12.634,14.5,0;-11.634,14.5,0;-5.5,-.366,0;-5.5,-1.366,0;-11.634,6.5,0;-12.634,6.5,0;-12.634,13.5,0;-11.634,13.5,0;-11.634,7.5,0;-12.634,7.5,0;-12.634,12.5,0;-11.634,12.5,0;-11.634,8.5,0;-12.634,8.5,0;-12.634,11.5,0;-11.634,11.5,0;-11.634,9.5,0;-12.634,9.5,0;-12.634,10.5,0;-11.634,10.5,0;-12,-.5,0;-12,.5,0;-14,.5,0;-14,-.5,0;-16.5,-4,0;-15.5,-4,0;-15.5,-2,0;-16.5,-2,0;-13,-.5,0;-16.5,-3,0;-14.75,-3.433,0;-14.75,-6.433,0;-17.25,-5.567,0;-17.25,.433,0;

Duplicates ChEBI180846_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180846_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180846_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180846_s0.sdf

Formula	C₄₂H₈₂O₁₃P₂
MW	857.05
InChIKey	DYONCWMMYJGWET-YQENEGPONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	139
Number_Heavy_Atoms	57
Number_Rings	0
Number_Bonds	138
Rotat_Bonds	49
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	12.42
logP	11.3442
PSA	214.97
MR	231.333
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-846.84638
PM7_Total_Energy_ev	-10465.43896
PM7_Electronic_Energy_ev	-140655.4465
PM7_Dipole_Debye	5.68201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	804.39
PM7_COSMO_Volue_cubic_ang	1137.81
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	8.984
PM7_Global_Hardness_ev	4.492
PM7_Global_Softness_ev	0.2226179875333927
PM7_Chemical_Potential_ev	-5.041
PM7_Electronigativity_ev	5.041
PM7_Back_Donation_Energy_ev	-1.123
PM7_Electrophilicity_ev	2.828548642030276
OPENEYE_Name	[(1~{R})-1-[[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxymethyl]-2-[(~{Z})-octadec-11-enoyl]oxy-ethyl] octadecanoate
SMILES	C(=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCCCC)CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O)COC(=O)CCCCCCCCC/C=CCCCCCC
InChI	1/C42H82O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,39-40,43H,3-12,14,16-38H2,1-2H3,(H,49,50)(H2,46,47,48)/f/h46-47,49H
InChI_3D	1S/C42H82O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,39-40,43H,3-12,14,16-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b15-13-/t39-,40+/m0/s1
AuxInfo	1/1/N:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,34,8,36,14,35,20,33,24,31,28,29,25,26,21,22,15,16,9,10,39,40,37,38,42,41,3,4,47,43,44,45,48,49,46,50,51,53,55,54,52,56,57/E:(46,47,48)(49,50)/F:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,34,8,36,14,35,20,33,24,31,28,29,25,26,21,22,15,16,9,10,39,40,37,38,42,41,3,4,47,43,44,48,49,45,50,46,51,53,55,54,52,56,57/E:(46,47)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s25;s26;s27;s29;s30;s31;s32;s33;s34s35;;;;;s37s38;s39s40;d3;d4;;;s42;;;;s3s37;s4s41;s39;s38;s40;d45s48s49s53;d46s50s54s55;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;s39;s40;s40;s41;s42;s47;s48;s49;s50;/rC:;-.5,-.866,0;-10.5,-.866,0;-12.134,1.5,0;-3,5.1962,0;-12.134,18.5,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-12.134,2.5,0;-2.5,4.3301,0;-12.134,17.5,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-12.134,3.5,0;-2,3.4641,0;-12.134,16.5,0;-1.5,2.5981,0;-3.5,-.866,0;-7.5,-.866,0;-12.134,4.5,0;-12.134,15.5,0;-4.5,-.866,0;-6.5,-.866,0;-12.134,5.5,0;-12.134,14.5,0;-5.5,-.866,0;-12.134,6.5,0;-12.134,13.5,0;-12.134,7.5,0;-12.134,12.5,0;-12.134,8.5,0;-12.134,11.5,0;-12.134,9.5,0;-12.134,10.5,0;-12,0,0;-14,0,0;-16,-4,0;-16,-2,0;-13,0,0;-16,-3,0;-11,-1.7321,0;-11.268,1,0;-16,-7,0;-16,1,0;-15,-3,0;-15,-6,0;-17,-6,0;-17,0,0;-11,0,0;-13,1,0;-16,-5,0;-15,0,0;-16,-1,0;-16,-6,0;-16,0,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-11.634,18.5,0;-12.634,18.5,0;-12.134,19,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-11.634,2.5,0;-12.634,2.5,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.634,17.5,0;-11.634,17.5,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-11.634,3.5,0;-12.634,3.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.634,16.5,0;-11.634,16.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-11.634,4.5,0;-12.634,4.5,0;-12.634,15.5,0;-11.634,15.5,0;-4.5,-.366,0;-4.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-11.634,5.5,0;-12.634,5.5,0;-12.634,14.5,0;-11.634,14.5,0;-5.5,-.366,0;-5.5,-1.366,0;-11.634,6.5,0;-12.634,6.5,0;-12.634,13.5,0;-11.634,13.5,0;-11.634,7.5,0;-12.634,7.5,0;-12.634,12.5,0;-11.634,12.5,0;-11.634,8.5,0;-12.634,8.5,0;-12.634,11.5,0;-11.634,11.5,0;-11.634,9.5,0;-12.634,9.5,0;-12.634,10.5,0;-11.634,10.5,0;-12,-.5,0;-12,.5,0;-14,.5,0;-14,-.5,0;-16.5,-4,0;-15.5,-4,0;-15.5,-2,0;-16.5,-2,0;-13,-.5,0;-16.5,-3,0;-14.75,-3.433,0;-14.75,-6.433,0;-17.25,-5.567,0;-17.25,.433,0;
Duplicates	ChEBI180846_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180846_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180846_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180846_s0.sdf