CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178644_s0 (94752)

Formula C₄₀H₇₅O₁₀P

MW 747

InChIKey QKANXKKNMPVBPB-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 43

Unbranched_Chain 21

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 11.13

logP 10.223

PSA 158.63

MR 210.335

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -621.74627

PM7_Total_Energy_ev -9060.00709

PM7_Electronic_Energy_ev -111276.43867

PM7_Dipole_Debye 4.76369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.635

PM7_LUMO_Energy_ev -0.361

PM7_COSMO_Area_square_ang 742.19

PM7_COSMO_Volue_cubic_ang 1035.12

PM7_Electron_Affinity_ev 0.361

PM7_Ionization_Energy_ev 9.635

PM7_Energy_Gap_ev 9.274

PM7_Global_Hardness_ev 4.637

PM7_Global_Softness_ev 0.21565667457407806

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -1.15925

PM7_Electrophilicity_ev 2.6935522967435843

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-dodecanoyloxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC

InChI 1/C40H75O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-23-12-10-8-6-4-2/h11,13,15-16,37-38,41-42H,3-10,12,14,17-36H2,1-2H3,(H,45,46)/f/h45H

InChI_3D 1S/C40H75O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-23-12-10-8-6-4-2/h11,13,15-16,37-38,41-42H,3-10,12,14,17-36H2,1-2H3,(H,45,46)/b13-11-,16-15-/t37-,38+/m0/s1

AuxInfo 1/1/N:7,8,14,15,20,21,16,25,10,29,3,33,1,9,2,4,11,17,22,26,30,34,32,31,27,28,23,24,18,19,12,13,35,37,36,38,39,40,5,6,44,45,41,42,43,46,47,49,50,48,51/E:(45,46)/F:7,8,14,15,20,21,16,25,10,29,3,33,1,9,2,4,11,17,22,26,30,34,32,31,27,28,23,24,18,19,12,13,35,37,36,38,39,40,5,6,44,45,41,42,46,43,47,49,50,48,51/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29s32;s30s31;;;;;s35s37;s36s38;d5;d6;;s35;s39;;s5s36;s6s40;s37;s38;d43s46s49s50;s1;s2;s3;s4;s7;s7;s7;s8;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;s40;s44;s45;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,2.5981,0;13.134,.2321,0;2,-5.1962,0;13.134,-10.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;13.134,-.7679,0;1.5,-4.3301,0;13.134,-9.7679,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;13.134,-1.7679,0;1,-3.4641,0;13.134,-8.7679,0;2.5,2.5981,0;8.5,2.5981,0;13.134,-2.7679,0;13.134,-7.7679,0;3.5,2.5981,0;7.5,2.5981,0;13.134,-3.7679,0;13.134,-6.7679,0;4.5,2.5981,0;6.5,2.5981,0;13.134,-4.7679,0;13.134,-5.7679,0;5.5,2.5981,0;17,-2.2679,0;13,1.7321,0;17,-.2679,0;15,1.7321,0;17,-1.2679,0;14,1.7321,0;12,3.4641,0;12.268,.7321,0;18,1.7321,0;17,-3.2679,0;18,-1.2679,0;17,2.7321,0;12,1.7321,0;14,.7321,0;17,.7321,0;16,1.7321,0;17,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.634,-10.7679,0;13.634,-10.7679,0;13.134,-11.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;12.634,-.7679,0;13.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;13.634,-9.7679,0;12.634,-9.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;12.634,-1.7679,0;13.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;13.634,-8.7679,0;12.634,-8.7679,0;2.5,2.0981,0;2.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;12.634,-2.7679,0;13.634,-2.7679,0;13.634,-7.7679,0;12.634,-7.7679,0;3.5,2.0981,0;3.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;12.634,-3.7679,0;13.634,-3.7679,0;13.634,-6.7679,0;12.634,-6.7679,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;12.634,-4.7679,0;13.634,-4.7679,0;13.634,-5.7679,0;12.634,-5.7679,0;5.5,2.0981,0;5.5,3.0981,0;16.5,-2.2679,0;17.5,-2.2679,0;13,2.2321,0;13,1.2321,0;17.5,-.2679,0;16.5,-.2679,0;15,1.2321,0;15,2.2321,0;16.5,-1.2679,0;14,2.2321,0;16.567,-3.5179,0;18.25,-1.701,0;17.433,2.9821,0;

Duplicates ChEBI178644_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178644_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178644_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178644_s0.sdf

Formula	C₄₀H₇₅O₁₀P
MW	747
InChIKey	QKANXKKNMPVBPB-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	43
Unbranched_Chain	21
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	11.13
logP	10.223
PSA	158.63
MR	210.335
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-621.74627
PM7_Total_Energy_ev	-9060.00709
PM7_Electronic_Energy_ev	-111276.43867
PM7_Dipole_Debye	4.76369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.635
PM7_LUMO_Energy_ev	-0.361
PM7_COSMO_Area_square_ang	742.19
PM7_COSMO_Volue_cubic_ang	1035.12
PM7_Electron_Affinity_ev	0.361
PM7_Ionization_Energy_ev	9.635
PM7_Energy_Gap_ev	9.274
PM7_Global_Hardness_ev	4.637
PM7_Global_Softness_ev	0.21565667457407806
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-1.15925
PM7_Electrophilicity_ev	2.6935522967435843
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-dodecanoyloxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI	1/C40H75O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-23-12-10-8-6-4-2/h11,13,15-16,37-38,41-42H,3-10,12,14,17-36H2,1-2H3,(H,45,46)/f/h45H
InChI_3D	1S/C40H75O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-23-12-10-8-6-4-2/h11,13,15-16,37-38,41-42H,3-10,12,14,17-36H2,1-2H3,(H,45,46)/b13-11-,16-15-/t37-,38+/m0/s1
AuxInfo	1/1/N:7,8,14,15,20,21,16,25,10,29,3,33,1,9,2,4,11,17,22,26,30,34,32,31,27,28,23,24,18,19,12,13,35,37,36,38,39,40,5,6,44,45,41,42,43,46,47,49,50,48,51/E:(45,46)/F:7,8,14,15,20,21,16,25,10,29,3,33,1,9,2,4,11,17,22,26,30,34,32,31,27,28,23,24,18,19,12,13,35,37,36,38,39,40,5,6,44,45,41,42,46,43,47,49,50,48,51/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29s32;s30s31;;;;;s35s37;s36s38;d5;d6;;s35;s39;;s5s36;s6s40;s37;s38;d43s46s49s50;s1;s2;s3;s4;s7;s7;s7;s8;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;s40;s44;s45;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,2.5981,0;13.134,.2321,0;2,-5.1962,0;13.134,-10.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;13.134,-.7679,0;1.5,-4.3301,0;13.134,-9.7679,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;13.134,-1.7679,0;1,-3.4641,0;13.134,-8.7679,0;2.5,2.5981,0;8.5,2.5981,0;13.134,-2.7679,0;13.134,-7.7679,0;3.5,2.5981,0;7.5,2.5981,0;13.134,-3.7679,0;13.134,-6.7679,0;4.5,2.5981,0;6.5,2.5981,0;13.134,-4.7679,0;13.134,-5.7679,0;5.5,2.5981,0;17,-2.2679,0;13,1.7321,0;17,-.2679,0;15,1.7321,0;17,-1.2679,0;14,1.7321,0;12,3.4641,0;12.268,.7321,0;18,1.7321,0;17,-3.2679,0;18,-1.2679,0;17,2.7321,0;12,1.7321,0;14,.7321,0;17,.7321,0;16,1.7321,0;17,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.634,-10.7679,0;13.634,-10.7679,0;13.134,-11.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;12.634,-.7679,0;13.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;13.634,-9.7679,0;12.634,-9.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;12.634,-1.7679,0;13.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;13.634,-8.7679,0;12.634,-8.7679,0;2.5,2.0981,0;2.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;12.634,-2.7679,0;13.634,-2.7679,0;13.634,-7.7679,0;12.634,-7.7679,0;3.5,2.0981,0;3.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;12.634,-3.7679,0;13.634,-3.7679,0;13.634,-6.7679,0;12.634,-6.7679,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;12.634,-4.7679,0;13.634,-4.7679,0;13.634,-5.7679,0;12.634,-5.7679,0;5.5,2.0981,0;5.5,3.0981,0;16.5,-2.2679,0;17.5,-2.2679,0;13,2.2321,0;13,1.2321,0;17.5,-.2679,0;16.5,-.2679,0;15,1.2321,0;15,2.2321,0;16.5,-1.2679,0;14,2.2321,0;16.567,-3.5179,0;18.25,-1.701,0;17.433,2.9821,0;
Duplicates	ChEBI178644_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178644_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178644_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178644_s0.sdf