CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187478_s0 (101902)

Formula C₄₀H₇₃O₁₀P

MW 744.98

InChIKey JRYQGDXDSGZUJK-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 42

Unbranched_Chain 16

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 10.06

logP 9.999

PSA 158.63

MR 209.861

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -589.46941

PM7_Total_Energy_ev -9032.07052

PM7_Electronic_Energy_ev -112403.50782

PM7_Dipole_Debye 5.15442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.615

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 739.56

PM7_COSMO_Volue_cubic_ang 1056.51

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 9.615

PM7_Energy_Gap_ev 9.239

PM7_Global_Hardness_ev 4.6195

PM7_Global_Softness_ev 0.21647364433380237

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -1.154875

PM7_Electrophilicity_ev 2.701052088970668

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propyl] (~{Z})-heptadec-9-enoate

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

Canonical_SMILES CCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C40H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,15-18,37-38,41-42H,3-9,11,13-14,19-36H2,1-2H3,(H,45,46)/f/h45H

InChI_3D 1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,15-18,37-38,41-42H,3-9,11,13-14,19-36H2,1-2H3,(H,45,46)/b12-10-,17-15-,18-16-/t37-,38+/m0/s1

AuxInfo 1/1/N:10,9,19,18,26,20,32,12,28,3,22,1,14,11,5,2,6,4,15,13,23,21,29,27,34,33,30,31,24,25,16,17,35,37,36,38,39,40,7,8,44,45,41,42,43,46,47,49,50,48,51/E:(45,46)/F:10,9,19,18,26,20,32,12,28,3,22,1,14,11,5,2,6,4,15,13,23,21,29,27,34,33,30,31,24,25,16,17,35,37,36,38,39,40,7,8,44,45,41,42,46,43,47,49,50,48,51/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12s18;s13;s14;s15;s16;s17;s19;s21;s22;s23;s24;s25;s26s28;s27s31;s29s30;;;;;s35s37;s36s38;d7;d8;;s35;s39;;s7s36;s8s40;s37;s38;d43s46s49s50;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s40;s44;s45;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9,12.7321,0;9.866,12.2321,0;9.866,4.2321,0;7.5,2.5981,0;1.5,-4.3301,0;9,19.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9,13.7321,0;9.866,11.2321,0;9.866,5.2321,0;6.5,2.5981,0;1,-3.4641,0;9,18.7321,0;.5,-2.5981,0;1.5,2.5981,0;9,14.7321,0;9.866,10.2321,0;9.866,6.2321,0;5.5,2.5981,0;9,17.7321,0;2.5,2.5981,0;9,15.7321,0;9.866,9.2321,0;9.866,7.2321,0;4.5,2.5981,0;9,16.7321,0;3.5,2.5981,0;9.866,8.2321,0;5,-1.2679,0;9,2.7321,0;7,-1.2679,0;9,.7321,0;6,-1.2679,0;9,1.7321,0;10.7321,3.7321,0;8,3.4641,0;9,-2.2679,0;4,-1.2679,0;6,-2.2679,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;8.567,12.4821,0;10.299,12.4821,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;9.5,19.7321,0;8.5,19.7321,0;9,20.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;9.5,13.7321,0;8.5,13.7321,0;9.366,11.2321,0;10.366,11.2321,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;8.5,18.7321,0;9.5,18.7321,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,14.7321,0;8.5,14.7321,0;9.366,10.2321,0;10.366,10.2321,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;8.5,17.7321,0;9.5,17.7321,0;2.5,2.0981,0;2.5,3.0981,0;9.5,15.7321,0;8.5,15.7321,0;9.366,9.2321,0;10.366,9.2321,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;8.5,16.7321,0;9.5,16.7321,0;3.5,2.0981,0;3.5,3.0981,0;9.366,8.2321,0;10.366,8.2321,0;5,-.7679,0;5,-1.7679,0;9.5,2.7321,0;8.5,2.7321,0;7,-1.7679,0;7,-.7679,0;8.5,.7321,0;9.5,.7321,0;6,-.7679,0;9.5,1.7321,0;3.75,-.8349,0;5.567,-2.5179,0;10.25,-1.701,0;

Duplicates ChEBI187478_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187478_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187478_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187478_s0.sdf

Formula	C₄₀H₇₃O₁₀P
MW	744.98
InChIKey	JRYQGDXDSGZUJK-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	42
Unbranched_Chain	16
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	10.06
logP	9.999
PSA	158.63
MR	209.861
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-589.46941
PM7_Total_Energy_ev	-9032.07052
PM7_Electronic_Energy_ev	-112403.50782
PM7_Dipole_Debye	5.15442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.615
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	739.56
PM7_COSMO_Volue_cubic_ang	1056.51
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	9.615
PM7_Energy_Gap_ev	9.239
PM7_Global_Hardness_ev	4.6195
PM7_Global_Softness_ev	0.21647364433380237
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-1.154875
PM7_Electrophilicity_ev	2.701052088970668
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propyl] (~{Z})-heptadec-9-enoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C40H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,15-18,37-38,41-42H,3-9,11,13-14,19-36H2,1-2H3,(H,45,46)/f/h45H
InChI_3D	1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,15-18,37-38,41-42H,3-9,11,13-14,19-36H2,1-2H3,(H,45,46)/b12-10-,17-15-,18-16-/t37-,38+/m0/s1
AuxInfo	1/1/N:10,9,19,18,26,20,32,12,28,3,22,1,14,11,5,2,6,4,15,13,23,21,29,27,34,33,30,31,24,25,16,17,35,37,36,38,39,40,7,8,44,45,41,42,43,46,47,49,50,48,51/E:(45,46)/F:10,9,19,18,26,20,32,12,28,3,22,1,14,11,5,2,6,4,15,13,23,21,29,27,34,33,30,31,24,25,16,17,35,37,36,38,39,40,7,8,44,45,41,42,46,43,47,49,50,48,51/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12s18;s13;s14;s15;s16;s17;s19;s21;s22;s23;s24;s25;s26s28;s27s31;s29s30;;;;;s35s37;s36s38;d7;d8;;s35;s39;;s7s36;s8s40;s37;s38;d43s46s49s50;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s40;s44;s45;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9,12.7321,0;9.866,12.2321,0;9.866,4.2321,0;7.5,2.5981,0;1.5,-4.3301,0;9,19.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9,13.7321,0;9.866,11.2321,0;9.866,5.2321,0;6.5,2.5981,0;1,-3.4641,0;9,18.7321,0;.5,-2.5981,0;1.5,2.5981,0;9,14.7321,0;9.866,10.2321,0;9.866,6.2321,0;5.5,2.5981,0;9,17.7321,0;2.5,2.5981,0;9,15.7321,0;9.866,9.2321,0;9.866,7.2321,0;4.5,2.5981,0;9,16.7321,0;3.5,2.5981,0;9.866,8.2321,0;5,-1.2679,0;9,2.7321,0;7,-1.2679,0;9,.7321,0;6,-1.2679,0;9,1.7321,0;10.7321,3.7321,0;8,3.4641,0;9,-2.2679,0;4,-1.2679,0;6,-2.2679,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;8.567,12.4821,0;10.299,12.4821,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;9.5,19.7321,0;8.5,19.7321,0;9,20.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;9.5,13.7321,0;8.5,13.7321,0;9.366,11.2321,0;10.366,11.2321,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;8.5,18.7321,0;9.5,18.7321,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,14.7321,0;8.5,14.7321,0;9.366,10.2321,0;10.366,10.2321,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;8.5,17.7321,0;9.5,17.7321,0;2.5,2.0981,0;2.5,3.0981,0;9.5,15.7321,0;8.5,15.7321,0;9.366,9.2321,0;10.366,9.2321,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;8.5,16.7321,0;9.5,16.7321,0;3.5,2.0981,0;3.5,3.0981,0;9.366,8.2321,0;10.366,8.2321,0;5,-.7679,0;5,-1.7679,0;9.5,2.7321,0;8.5,2.7321,0;7,-1.7679,0;7,-.7679,0;8.5,.7321,0;9.5,.7321,0;6,-.7679,0;9.5,1.7321,0;3.75,-.8349,0;5.567,-2.5179,0;10.25,-1.701,0;
Duplicates	ChEBI187478_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187478_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187478_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187478_s0.sdf