CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184482_s0 (99194)

Formula C₄₂H₇₄O₁₃P₂

MW 848.99

InChIKey OCHFFTNHHVPBML-YQENEGPONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 57

Number_Rings 0

Number_Bonds 130

Rotat_Bonds 45

Unbranched_Chain 19

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 9.4

logP 10.4482

PSA 214.97

MR 229.437

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -759.87778

PM7_Total_Energy_ev -10354.65678

PM7_Electronic_Energy_ev -143381.50221

PM7_Dipole_Debye 5.64292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 690.98

PM7_COSMO_Volue_cubic_ang 1186.3

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 2.9430481955762513

OPENEYE_Name [(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

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

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

InChI 1/C42H74O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,25,27,39-40,43H,3-10,12,15,19,21,23-24,26,28-38H2,1-2H3,(H,49,50)(H2,46,47,48)/f/h46-47,49H

InChI_3D 1S/C42H74O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,25,27,39-40,43H,3-10,12,15,19,21,23-24,26,28-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-11-,16-14-,18-17-,22-20-,27-25-/t39-,40+/m0/s1

AuxInfo 1/1/N:13,14,24,25,31,32,27,33,19,28,8,20,6,9,17,10,4,2,15,1,21,3,16,29,5,34,7,36,18,35,26,30,22,23,39,40,37,38,42,41,11,12,47,43,44,45,48,49,46,50,51,53,55,54,52,56,57/E:(46,47,48)(49,50)/F:13,14,24,25,31,32,27,33,19,28,8,20,6,9,17,10,4,2,15,1,21,3,16,29,5,34,7,36,18,35,26,30,22,23,39,40,37,38,42,41,11,12,47,43,44,48,49,45,50,46,51,53,55,54,52,56,57/E:(46,47)/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s18s22;s19;s20;s21;s23;s24s27;s25;s28s32;s29;s30;s34s35;;;;;s37s38;s39s40;d11;d12;;;s42;;;;s11s37;s12s41;s39;s38;s40;d45s48s49s53;d46s50s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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:;-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;-9.5,9.134,0;-8.634,8.634,0;-7,-1.7321,0;-8.634,.634,0;7,3.4641,0;-9.5,15.134,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-9.5,10.134,0;-8.634,7.634,0;-6,-1.7321,0;-8.634,1.634,0;6,3.4641,0;-9.5,14.134,0;-5,-1.7321,0;4,3.4641,0;-9.5,11.134,0;-8.634,6.634,0;-8.634,2.634,0;5,3.4641,0;-9.5,13.134,0;-9.5,12.134,0;-8.634,5.634,0;-8.634,3.634,0;-8.634,4.634,0;-8.5,-.866,0;-10.5,-.866,0;-12.5,-4.866,0;-12.5,-2.866,0;-9.5,-.866,0;-12.5,-3.866,0;-7.5,-2.5981,0;-7.7679,.134,0;-12.5,-7.866,0;-12.5,.134,0;-11.5,-3.866,0;-11.5,-6.866,0;-13.5,-6.866,0;-13.5,-.866,0;-7.5,-.866,0;-9.5,.134,0;-12.5,-5.866,0;-11.5,-.866,0;-12.5,-1.866,0;-12.5,-6.866,0;-12.5,-.866,0;.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;-9.933,8.884,0;-8.201,8.884,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-9,15.134,0;-10,15.134,0;-9.5,15.634,0;-.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;-9,10.134,0;-10,10.134,0;-9.134,7.634,0;-8.134,7.634,0;-6,-2.2321,0;-6,-1.2321,0;-8.134,1.634,0;-9.134,1.634,0;6,3.9641,0;6,2.9641,0;-10,14.134,0;-9,14.134,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-9,11.134,0;-10,11.134,0;-9.134,6.634,0;-8.134,6.634,0;-8.134,2.634,0;-9.134,2.634,0;5,3.9641,0;5,2.9641,0;-10,13.134,0;-9,13.134,0;-9,12.134,0;-10,12.134,0;-9.134,5.634,0;-8.134,5.634,0;-8.134,3.634,0;-9.134,3.634,0;-9.134,4.634,0;-8.134,4.634,0;-8.5,-1.366,0;-8.5,-.366,0;-10.5,-.366,0;-10.5,-1.366,0;-13,-4.866,0;-12,-4.866,0;-12,-2.866,0;-13,-2.866,0;-9.5,-1.366,0;-13,-3.866,0;-11.25,-4.299,0;-11.25,-7.299,0;-13.75,-6.433,0;-13.75,-.433,0;

Duplicates ChEBI184482_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184482_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184482_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184482_s0.sdf

Formula	C₄₂H₇₄O₁₃P₂
MW	848.99
InChIKey	OCHFFTNHHVPBML-YQENEGPONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	57
Number_Rings	0
Number_Bonds	130
Rotat_Bonds	45
Unbranched_Chain	19
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	9.4
logP	10.4482
PSA	214.97
MR	229.437
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-759.87778
PM7_Total_Energy_ev	-10354.65678
PM7_Electronic_Energy_ev	-143381.50221
PM7_Dipole_Debye	5.64292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	690.98
PM7_COSMO_Volue_cubic_ang	1186.3
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	2.9430481955762513
OPENEYE_Name	[(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCCC=CCCCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C42H74O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,25,27,39-40,43H,3-10,12,15,19,21,23-24,26,28-38H2,1-2H3,(H,49,50)(H2,46,47,48)/f/h46-47,49H
InChI_3D	1S/C42H74O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,25,27,39-40,43H,3-10,12,15,19,21,23-24,26,28-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-11-,16-14-,18-17-,22-20-,27-25-/t39-,40+/m0/s1
AuxInfo	1/1/N:13,14,24,25,31,32,27,33,19,28,8,20,6,9,17,10,4,2,15,1,21,3,16,29,5,34,7,36,18,35,26,30,22,23,39,40,37,38,42,41,11,12,47,43,44,45,48,49,46,50,51,53,55,54,52,56,57/E:(46,47,48)(49,50)/F:13,14,24,25,31,32,27,33,19,28,8,20,6,9,17,10,4,2,15,1,21,3,16,29,5,34,7,36,18,35,26,30,22,23,39,40,37,38,42,41,11,12,47,43,44,48,49,45,50,46,51,53,55,54,52,56,57/E:(46,47)/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s18s22;s19;s20;s21;s23;s24s27;s25;s28s32;s29;s30;s34s35;;;;;s37s38;s39s40;d11;d12;;;s42;;;;s11s37;s12s41;s39;s38;s40;d45s48s49s53;d46s50s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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:;-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;-9.5,9.134,0;-8.634,8.634,0;-7,-1.7321,0;-8.634,.634,0;7,3.4641,0;-9.5,15.134,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-9.5,10.134,0;-8.634,7.634,0;-6,-1.7321,0;-8.634,1.634,0;6,3.4641,0;-9.5,14.134,0;-5,-1.7321,0;4,3.4641,0;-9.5,11.134,0;-8.634,6.634,0;-8.634,2.634,0;5,3.4641,0;-9.5,13.134,0;-9.5,12.134,0;-8.634,5.634,0;-8.634,3.634,0;-8.634,4.634,0;-8.5,-.866,0;-10.5,-.866,0;-12.5,-4.866,0;-12.5,-2.866,0;-9.5,-.866,0;-12.5,-3.866,0;-7.5,-2.5981,0;-7.7679,.134,0;-12.5,-7.866,0;-12.5,.134,0;-11.5,-3.866,0;-11.5,-6.866,0;-13.5,-6.866,0;-13.5,-.866,0;-7.5,-.866,0;-9.5,.134,0;-12.5,-5.866,0;-11.5,-.866,0;-12.5,-1.866,0;-12.5,-6.866,0;-12.5,-.866,0;.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;-9.933,8.884,0;-8.201,8.884,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-9,15.134,0;-10,15.134,0;-9.5,15.634,0;-.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;-9,10.134,0;-10,10.134,0;-9.134,7.634,0;-8.134,7.634,0;-6,-2.2321,0;-6,-1.2321,0;-8.134,1.634,0;-9.134,1.634,0;6,3.9641,0;6,2.9641,0;-10,14.134,0;-9,14.134,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-9,11.134,0;-10,11.134,0;-9.134,6.634,0;-8.134,6.634,0;-8.134,2.634,0;-9.134,2.634,0;5,3.9641,0;5,2.9641,0;-10,13.134,0;-9,13.134,0;-9,12.134,0;-10,12.134,0;-9.134,5.634,0;-8.134,5.634,0;-8.134,3.634,0;-9.134,3.634,0;-9.134,4.634,0;-8.134,4.634,0;-8.5,-1.366,0;-8.5,-.366,0;-10.5,-.366,0;-10.5,-1.366,0;-13,-4.866,0;-12,-4.866,0;-12,-2.866,0;-13,-2.866,0;-9.5,-1.366,0;-13,-3.866,0;-11.25,-4.299,0;-11.25,-7.299,0;-13.75,-6.433,0;-13.75,-.433,0;
Duplicates	ChEBI184482_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184482_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184482_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184482_s0.sdf