CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187259_s0 (101698)

Formula C₄₂H₆₇O₁₀P

MW 762.96

InChIKey WHUYXDBKZOGVHD-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 39

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.78

logP 9.6592

PSA 158.63

MR 217.105

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -477.82402

PM7_Total_Energy_ev -9193.07001

PM7_Electronic_Energy_ev -120737.59085

PM7_Dipole_Debye 5.82255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 670.86

PM7_COSMO_Volue_cubic_ang 1030.4

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 2.5395942109968708

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

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

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

InChI 1/C42H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,39-40,43-44H,3-4,9-10,15-16,21-22,27-38H2,1-2H3,(H,47,48)/f/h47H

InChI_3D 1S/C42H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,39-40,43-44H,3-4,9-10,15-16,21-22,27-38H2,1-2H3,(H,47,48)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t39-,40+/m0/s1

AuxInfo 1/1/N:19,20,27,28,13,14,9,10,23,24,5,6,1,2,21,22,3,4,7,8,25,26,11,12,15,16,29,30,33,34,35,36,31,32,37,39,38,40,41,42,17,18,46,47,43,44,45,48,49,51,52,50,53/E:(47,48)/F:19,20,27,28,13,14,9,10,23,24,5,6,1,2,21,22,3,4,7,8,25,26,11,12,15,16,29,30,33,34,35,36,31,32,37,39,38,40,41,42,17,18,46,47,43,44,48,45,49,51,52,50,53/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s19;s14s20;s15;s16;s17;s18;s29;s30;s31s33;s32s34;;;;;s37s39;s38s40;d17;d18;;s37;s41;;s17s38;s18s42;s39;s40;d45s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;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;s46;s47;s48;/rC:;-15.8923,6.2583,0;-1,1.7321,0;-14.1603,7.2583,0;-.5,-.866,0;-16.7583,6.7583,0;-.5,2.5981,0;-13.2942,6.7583,0;.5,-2.5981,0;-16.7583,8.7583,0;-1.5,4.3301,0;-11.5622,7.7583,0;0,-3.4641,0;-17.6244,9.2583,0;-1,5.1962,0;-10.6962,7.2583,0;-3.5,9.5263,0;-6.366,9.7583,0;-2,-3.4641,0;-17.6244,11.2583,0;-.5,.866,0;-15.0263,6.7583,0;0,-1.7321,0;-16.7583,7.7583,0;-1,3.4641,0;-12.4282,7.2583,0;-1,-3.4641,0;-17.6244,10.2583,0;-1.5,6.0622,0;-9.8301,7.7583,0;-3,8.6603,0;-7.232,9.2583,0;-2,6.9282,0;-8.9641,8.2583,0;-2.5,7.7942,0;-8.0981,8.7583,0;-10.4641,11.8564,0;-5,10.3923,0;-8.732,12.8564,0;-6,12.1244,0;-9.5981,12.3564,0;-5.5,11.2583,0;-3,10.3923,0;-5.5,9.2583,0;-7.5,14.7224,0;-11.3301,11.3564,0;-10.0981,13.2224,0;-6.134,14.3564,0;-4.5,9.5263,0;-6.366,10.7583,0;-7.866,13.3564,0;-6.5,12.9904,0;-7,13.8564,0;.5,0,0;-15.8923,5.7583,0;-1.5,1.7321,0;-14.1603,7.7583,0;-1,-.866,0;-17.1913,6.5083,0;0,2.5981,0;-13.2942,6.2583,0;1,-2.5981,0;-16.3253,9.0083,0;-2,4.3301,0;-11.5622,8.2583,0;.25,-3.8971,0;-18.0574,9.0083,0;-.5,5.1962,0;-10.6962,6.7583,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-17.1244,11.2583,0;-18.1244,11.2583,0;-17.6244,11.7583,0;-.933,.616,0;-.067,1.116,0;-15.2763,7.1913,0;-14.7763,6.3253,0;.433,-1.4821,0;-.433,-1.9821,0;-16.2583,7.7583,0;-17.2583,7.7583,0;-1.433,3.2141,0;-.567,3.7141,0;-12.6782,7.6913,0;-12.1782,6.8253,0;-1,-2.9641,0;-1,-3.9641,0;-17.1244,10.2583,0;-18.1244,10.2583,0;-1.933,5.8122,0;-1.067,6.3122,0;-10.0801,8.1913,0;-9.5801,7.3253,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-2.433,6.6782,0;-1.567,7.1782,0;-9.2141,8.6913,0;-8.7141,7.8253,0;-2.067,8.0442,0;-2.933,7.5442,0;-7.8481,8.3253,0;-8.3481,9.1913,0;-10.2141,11.4234,0;-10.7141,12.2894,0;-4.567,10.6423,0;-5.433,10.1423,0;-8.982,13.2894,0;-8.482,12.4234,0;-6.433,11.8744,0;-5.567,12.3744,0;-9.3481,11.9234,0;-5.067,11.5083,0;-11.3301,10.8564,0;-10.5981,13.2224,0;-6.134,14.8564,0;

Duplicates ChEBI187259_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187259_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187259_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187259_s0.sdf

Formula	C₄₂H₆₇O₁₀P
MW	762.96
InChIKey	WHUYXDBKZOGVHD-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	39
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.78
logP	9.6592
PSA	158.63
MR	217.105
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-477.82402
PM7_Total_Energy_ev	-9193.07001
PM7_Electronic_Energy_ev	-120737.59085
PM7_Dipole_Debye	5.82255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	670.86
PM7_COSMO_Volue_cubic_ang	1030.4
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	2.5395942109968708
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C42H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,39-40,43-44H,3-4,9-10,15-16,21-22,27-38H2,1-2H3,(H,47,48)/f/h47H
InChI_3D	1S/C42H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,39-40,43-44H,3-4,9-10,15-16,21-22,27-38H2,1-2H3,(H,47,48)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t39-,40+/m0/s1
AuxInfo	1/1/N:19,20,27,28,13,14,9,10,23,24,5,6,1,2,21,22,3,4,7,8,25,26,11,12,15,16,29,30,33,34,35,36,31,32,37,39,38,40,41,42,17,18,46,47,43,44,45,48,49,51,52,50,53/E:(47,48)/F:19,20,27,28,13,14,9,10,23,24,5,6,1,2,21,22,3,4,7,8,25,26,11,12,15,16,29,30,33,34,35,36,31,32,37,39,38,40,41,42,17,18,46,47,43,44,48,45,49,51,52,50,53/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s19;s14s20;s15;s16;s17;s18;s29;s30;s31s33;s32s34;;;;;s37s39;s38s40;d17;d18;;s37;s41;;s17s38;s18s42;s39;s40;d45s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;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;s46;s47;s48;/rC:;-15.8923,6.2583,0;-1,1.7321,0;-14.1603,7.2583,0;-.5,-.866,0;-16.7583,6.7583,0;-.5,2.5981,0;-13.2942,6.7583,0;.5,-2.5981,0;-16.7583,8.7583,0;-1.5,4.3301,0;-11.5622,7.7583,0;0,-3.4641,0;-17.6244,9.2583,0;-1,5.1962,0;-10.6962,7.2583,0;-3.5,9.5263,0;-6.366,9.7583,0;-2,-3.4641,0;-17.6244,11.2583,0;-.5,.866,0;-15.0263,6.7583,0;0,-1.7321,0;-16.7583,7.7583,0;-1,3.4641,0;-12.4282,7.2583,0;-1,-3.4641,0;-17.6244,10.2583,0;-1.5,6.0622,0;-9.8301,7.7583,0;-3,8.6603,0;-7.232,9.2583,0;-2,6.9282,0;-8.9641,8.2583,0;-2.5,7.7942,0;-8.0981,8.7583,0;-10.4641,11.8564,0;-5,10.3923,0;-8.732,12.8564,0;-6,12.1244,0;-9.5981,12.3564,0;-5.5,11.2583,0;-3,10.3923,0;-5.5,9.2583,0;-7.5,14.7224,0;-11.3301,11.3564,0;-10.0981,13.2224,0;-6.134,14.3564,0;-4.5,9.5263,0;-6.366,10.7583,0;-7.866,13.3564,0;-6.5,12.9904,0;-7,13.8564,0;.5,0,0;-15.8923,5.7583,0;-1.5,1.7321,0;-14.1603,7.7583,0;-1,-.866,0;-17.1913,6.5083,0;0,2.5981,0;-13.2942,6.2583,0;1,-2.5981,0;-16.3253,9.0083,0;-2,4.3301,0;-11.5622,8.2583,0;.25,-3.8971,0;-18.0574,9.0083,0;-.5,5.1962,0;-10.6962,6.7583,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-17.1244,11.2583,0;-18.1244,11.2583,0;-17.6244,11.7583,0;-.933,.616,0;-.067,1.116,0;-15.2763,7.1913,0;-14.7763,6.3253,0;.433,-1.4821,0;-.433,-1.9821,0;-16.2583,7.7583,0;-17.2583,7.7583,0;-1.433,3.2141,0;-.567,3.7141,0;-12.6782,7.6913,0;-12.1782,6.8253,0;-1,-2.9641,0;-1,-3.9641,0;-17.1244,10.2583,0;-18.1244,10.2583,0;-1.933,5.8122,0;-1.067,6.3122,0;-10.0801,8.1913,0;-9.5801,7.3253,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-2.433,6.6782,0;-1.567,7.1782,0;-9.2141,8.6913,0;-8.7141,7.8253,0;-2.067,8.0442,0;-2.933,7.5442,0;-7.8481,8.3253,0;-8.3481,9.1913,0;-10.2141,11.4234,0;-10.7141,12.2894,0;-4.567,10.6423,0;-5.433,10.1423,0;-8.982,13.2894,0;-8.482,12.4234,0;-6.433,11.8744,0;-5.567,12.3744,0;-9.3481,11.9234,0;-5.067,11.5083,0;-11.3301,10.8564,0;-10.5981,13.2224,0;-6.134,14.8564,0;
Duplicates	ChEBI187259_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187259_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187259_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187259_s0.sdf