CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186824_p7 (101312)

Formula C₄₂H₇₃O₈P

MW 737.01

InChIKey IUTLQQRTNMJKMJ-PVDMKXQPNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 126

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 41

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.75

logP 12.348

PSA 129.17

MR 216.754

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -492.62906

PM7_Total_Energy_ev -8687.11403

PM7_Electronic_Energy_ev -109037.11016

PM7_Dipole_Debye 16.94921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.358

PM7_LUMO_Energy_ev 4.181

PM7_COSMO_Area_square_ang 743.85

PM7_COSMO_Volue_cubic_ang 1045.31

PM7_Electron_Affinity_ev -4.181

PM7_Ionization_Energy_ev 0.358

PM7_Energy_Gap_ev 4.539

PM7_Global_Hardness_ev 2.2695

PM7_Global_Softness_ev 0.4406256884776382

PM7_Chemical_Potential_ev 1.9115

PM7_Electronigativity_ev -1.9115

PM7_Back_Donation_Energy_ev -0.567375

PM7_Electrophilicity_ev 0.8049861753690241

OPENEYE_Name [(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-heptadecanoyloxy-propyl] phosphate

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC

InChI 1/C42H75O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25-26,40H,3-10,12,14-16,18,20,23-24,27-39H2,1-2H3,(H2,45,46,47)/p-2/fC42H73O8P/q-2

InChI_3D 1S/C42H75O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25-26,40H,3-10,12,14-16,18,20,23-24,27-39H2,1-2H3,(H2,45,46,47)/b13-11-,19-17-,22-21-,26-25-/t40-/m1/s1

AuxInfo 1/1/N:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,39,1,13,2,4,15,37,6,8,35,17,33,23,31,28,29,24,25,18,19,40,41,42,9,10,43,44,45,46,47,48,50,49,51/E:(45,46,47)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;s20s22;s21;s23s24;s25;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;s40s41;d9;d10;;;;s9s40;s10s42;s41;d45s46s47s50;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s41;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-7,8.6603,0;-5.366,11.0263,0;-.5,-6.0622,0;-5.366,27.0263,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4.5,4.3301,0;-6.5,7.7942,0;-5.366,12.0263,0;-1,-5.1962,0;-5.366,26.0263,0;-2,-3.4641,0;-5,5.1962,0;-6,6.9282,0;-5.366,13.0263,0;-1.5,-4.3301,0;-5.366,25.0263,0;-5.5,6.0622,0;-5.366,14.0263,0;-5.366,24.0263,0;-5.366,15.0263,0;-5.366,23.0263,0;-5.366,16.0263,0;-5.366,22.0263,0;-5.366,17.0263,0;-5.366,21.0263,0;-5.366,18.0263,0;-5.366,20.0263,0;-5.366,19.0263,0;-5.5,9.5263,0;-3.5,9.5263,0;-4.5,9.5263,0;-8,8.6603,0;-6.2321,10.5263,0;-.5,9.5263,0;-1.5,8.5263,0;-1.5,10.5263,0;-6.5,9.5263,0;-4.5,10.5263,0;-2.5,9.5263,0;-1.5,9.5263,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-3.5,-1.7321,0;-4.25,3.0311,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-5.866,27.0263,0;-4.866,27.0263,0;-5.366,27.5263,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.067,4.5801,0;-4.933,4.0801,0;-6.933,7.5442,0;-6.067,8.0442,0;-5.866,12.0263,0;-4.866,12.0263,0;-1.433,-5.4462,0;-.567,-4.9462,0;-4.866,26.0263,0;-5.866,26.0263,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-4.567,5.4462,0;-5.433,4.9462,0;-6.433,6.6782,0;-5.567,7.1782,0;-5.866,13.0263,0;-4.866,13.0263,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-4.866,25.0263,0;-5.866,25.0263,0;-5.067,6.3122,0;-5.933,5.8122,0;-5.866,14.0263,0;-4.866,14.0263,0;-4.866,24.0263,0;-5.866,24.0263,0;-5.866,15.0263,0;-4.866,15.0263,0;-4.866,23.0263,0;-5.866,23.0263,0;-5.866,16.0263,0;-4.866,16.0263,0;-4.866,22.0263,0;-5.866,22.0263,0;-5.866,17.0263,0;-4.866,17.0263,0;-4.866,21.0263,0;-5.866,21.0263,0;-5.866,18.0263,0;-4.866,18.0263,0;-4.866,20.0263,0;-5.866,20.0263,0;-5.866,19.0263,0;-4.866,19.0263,0;-5.5,9.0263,0;-5.5,10.0263,0;-3.5,10.0263,0;-3.5,9.0263,0;-4.5,9.0263,0;

Duplicates ChEBI186824_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186824_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186824_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186824_p7.sdf

Formula	C₄₂H₇₃O₈P
MW	737.01
InChIKey	IUTLQQRTNMJKMJ-PVDMKXQPNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	126
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	41
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.75
logP	12.348
PSA	129.17
MR	216.754
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-492.62906
PM7_Total_Energy_ev	-8687.11403
PM7_Electronic_Energy_ev	-109037.11016
PM7_Dipole_Debye	16.94921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.358
PM7_LUMO_Energy_ev	4.181
PM7_COSMO_Area_square_ang	743.85
PM7_COSMO_Volue_cubic_ang	1045.31
PM7_Electron_Affinity_ev	-4.181
PM7_Ionization_Energy_ev	0.358
PM7_Energy_Gap_ev	4.539
PM7_Global_Hardness_ev	2.2695
PM7_Global_Softness_ev	0.4406256884776382
PM7_Chemical_Potential_ev	1.9115
PM7_Electronigativity_ev	-1.9115
PM7_Back_Donation_Energy_ev	-0.567375
PM7_Electrophilicity_ev	0.8049861753690241
OPENEYE_Name	[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-heptadecanoyloxy-propyl] phosphate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C42H75O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25-26,40H,3-10,12,14-16,18,20,23-24,27-39H2,1-2H3,(H2,45,46,47)/p-2/fC42H73O8P/q-2
InChI_3D	1S/C42H75O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25-26,40H,3-10,12,14-16,18,20,23-24,27-39H2,1-2H3,(H2,45,46,47)/b13-11-,19-17-,22-21-,26-25-/t40-/m1/s1
AuxInfo	1/1/N:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,39,1,13,2,4,15,37,6,8,35,17,33,23,31,28,29,24,25,18,19,40,41,42,9,10,43,44,45,46,47,48,50,49,51/E:(45,46,47)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;s20s22;s21;s23s24;s25;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;s40s41;d9;d10;;;;s9s40;s10s42;s41;d45s46s47s50;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s41;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-7,8.6603,0;-5.366,11.0263,0;-.5,-6.0622,0;-5.366,27.0263,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4.5,4.3301,0;-6.5,7.7942,0;-5.366,12.0263,0;-1,-5.1962,0;-5.366,26.0263,0;-2,-3.4641,0;-5,5.1962,0;-6,6.9282,0;-5.366,13.0263,0;-1.5,-4.3301,0;-5.366,25.0263,0;-5.5,6.0622,0;-5.366,14.0263,0;-5.366,24.0263,0;-5.366,15.0263,0;-5.366,23.0263,0;-5.366,16.0263,0;-5.366,22.0263,0;-5.366,17.0263,0;-5.366,21.0263,0;-5.366,18.0263,0;-5.366,20.0263,0;-5.366,19.0263,0;-5.5,9.5263,0;-3.5,9.5263,0;-4.5,9.5263,0;-8,8.6603,0;-6.2321,10.5263,0;-.5,9.5263,0;-1.5,8.5263,0;-1.5,10.5263,0;-6.5,9.5263,0;-4.5,10.5263,0;-2.5,9.5263,0;-1.5,9.5263,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-3.5,-1.7321,0;-4.25,3.0311,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-5.866,27.0263,0;-4.866,27.0263,0;-5.366,27.5263,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.067,4.5801,0;-4.933,4.0801,0;-6.933,7.5442,0;-6.067,8.0442,0;-5.866,12.0263,0;-4.866,12.0263,0;-1.433,-5.4462,0;-.567,-4.9462,0;-4.866,26.0263,0;-5.866,26.0263,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-4.567,5.4462,0;-5.433,4.9462,0;-6.433,6.6782,0;-5.567,7.1782,0;-5.866,13.0263,0;-4.866,13.0263,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-4.866,25.0263,0;-5.866,25.0263,0;-5.067,6.3122,0;-5.933,5.8122,0;-5.866,14.0263,0;-4.866,14.0263,0;-4.866,24.0263,0;-5.866,24.0263,0;-5.866,15.0263,0;-4.866,15.0263,0;-4.866,23.0263,0;-5.866,23.0263,0;-5.866,16.0263,0;-4.866,16.0263,0;-4.866,22.0263,0;-5.866,22.0263,0;-5.866,17.0263,0;-4.866,17.0263,0;-4.866,21.0263,0;-5.866,21.0263,0;-5.866,18.0263,0;-4.866,18.0263,0;-4.866,20.0263,0;-5.866,20.0263,0;-5.866,19.0263,0;-4.866,19.0263,0;-5.5,9.0263,0;-5.5,10.0263,0;-3.5,10.0263,0;-3.5,9.0263,0;-4.5,9.0263,0;
Duplicates	ChEBI186824_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186824_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186824_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186824_p7.sdf