CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187615_s0 (102030)

Formula C₂₃H₄₅O₉P

MW 496.58

InChIKey HSPWLAMZJUXRME-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 28

Unbranched_Chain 16

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.0247

PSA 152.56

MR 128.967

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -515.40195

PM7_Total_Energy_ev -6269.85869

PM7_Electronic_Energy_ev -62219.22147

PM7_Dipole_Debye 5.01514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 458.85

PM7_COSMO_Volue_cubic_ang 643.96

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 9.263

PM7_Global_Hardness_ev 4.6315

PM7_Global_Softness_ev 0.21591277124041888

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.157875

PM7_Electrophilicity_ev 2.7526125715211056

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

SMILES C(=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O)CCCCCCC

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

InChI 1/C23H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(27)30-18-22(26)20-32-33(28,29)31-19-21(25)17-24/h8-9,21-22,24-26H,2-7,10-20H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C23H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(27)30-18-22(26)20-32-33(28,29)31-19-21(25)17-24/h8-9,21-22,24-26H,2-7,10-20H2,1H3,(H,28,29)/b9-8-/t21-,22+/m0/s1

AuxInfo 1/1/N:4,8,12,16,13,9,5,1,2,6,10,14,17,15,11,7,18,19,20,21,22,23,3,26,27,28,24,25,29,30,31,32,33/E:(28,29)/F:4,8,12,16,13,9,5,1,2,6,10,14,17,15,11,7,18,19,20,21,22,23,3,26,27,28,24,29,25,30,31,32,33/rA:78cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s14s15;;;;;s18s20;s19s21;d3;;s18;s22;s23;;s3s19;s20;s21;d25s29s31s32;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;s23;s26;s27;s28;s29;/rC:;-.5,-.866,0;3.5,-7.7942,0;-3.5,6.0622,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-3,5.1962,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-2.5,4.3301,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;-2,3.4641,0;1.5,-4.3301,0;10.4641,-10.1244,0;5,-8.6603,0;8.732,-11.1244,0;6,-10.3923,0;9.5981,-10.6244,0;5.5,-9.5263,0;3,-8.6603,0;7.5,-12.9904,0;11.3301,-9.6244,0;10.0981,-11.4904,0;6.366,-9.0263,0;6.134,-12.6244,0;4.5,-7.7942,0;7.866,-11.6244,0;6.5,-11.2583,0;7,-12.1244,0;.5,0,0;-1,-.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;10.2141,-9.6913,0;10.7141,-10.5574,0;4.567,-8.9103,0;5.433,-8.4103,0;8.982,-11.5574,0;8.482,-10.6913,0;6.433,-10.1423,0;5.567,-10.6423,0;9.3481,-10.1913,0;5.067,-9.7763,0;11.3301,-9.1244,0;10.5981,-11.4904,0;6.366,-8.5263,0;6.134,-13.1244,0;

Duplicates ChEBI187615_s0;ChEBI190567_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187615_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187615_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187615_s0.sdf

Formula	C₂₃H₄₅O₉P
MW	496.58
InChIKey	HSPWLAMZJUXRME-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	28
Unbranched_Chain	16
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.0247
PSA	152.56
MR	128.967
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-515.40195
PM7_Total_Energy_ev	-6269.85869
PM7_Electronic_Energy_ev	-62219.22147
PM7_Dipole_Debye	5.01514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	458.85
PM7_COSMO_Volue_cubic_ang	643.96
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	9.263
PM7_Global_Hardness_ev	4.6315
PM7_Global_Softness_ev	0.21591277124041888
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.157875
PM7_Electrophilicity_ev	2.7526125715211056
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (~{Z})-heptadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O)CCCCCCC
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O
InChI	1/C23H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(27)30-18-22(26)20-32-33(28,29)31-19-21(25)17-24/h8-9,21-22,24-26H,2-7,10-20H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C23H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(27)30-18-22(26)20-32-33(28,29)31-19-21(25)17-24/h8-9,21-22,24-26H,2-7,10-20H2,1H3,(H,28,29)/b9-8-/t21-,22+/m0/s1
AuxInfo	1/1/N:4,8,12,16,13,9,5,1,2,6,10,14,17,15,11,7,18,19,20,21,22,23,3,26,27,28,24,25,29,30,31,32,33/E:(28,29)/F:4,8,12,16,13,9,5,1,2,6,10,14,17,15,11,7,18,19,20,21,22,23,3,26,27,28,24,29,25,30,31,32,33/rA:78cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s14s15;;;;;s18s20;s19s21;d3;;s18;s22;s23;;s3s19;s20;s21;d25s29s31s32;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;s23;s26;s27;s28;s29;/rC:;-.5,-.866,0;3.5,-7.7942,0;-3.5,6.0622,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-3,5.1962,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-2.5,4.3301,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;-2,3.4641,0;1.5,-4.3301,0;10.4641,-10.1244,0;5,-8.6603,0;8.732,-11.1244,0;6,-10.3923,0;9.5981,-10.6244,0;5.5,-9.5263,0;3,-8.6603,0;7.5,-12.9904,0;11.3301,-9.6244,0;10.0981,-11.4904,0;6.366,-9.0263,0;6.134,-12.6244,0;4.5,-7.7942,0;7.866,-11.6244,0;6.5,-11.2583,0;7,-12.1244,0;.5,0,0;-1,-.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;10.2141,-9.6913,0;10.7141,-10.5574,0;4.567,-8.9103,0;5.433,-8.4103,0;8.982,-11.5574,0;8.482,-10.6913,0;6.433,-10.1423,0;5.567,-10.6423,0;9.3481,-10.1913,0;5.067,-9.7763,0;11.3301,-9.1244,0;10.5981,-11.4904,0;6.366,-8.5263,0;6.134,-13.1244,0;
Duplicates	ChEBI187615_s0;ChEBI190567_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187615_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187615_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187615_s0.sdf