CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188306 (102656)

Formula C₂₀H₃₉O₇P

MW 422.5

InChIKey PIVUMJCNAUHUPL-DVIAZDKANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 23

Unbranched_Chain 16

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 4.6472

PSA 123.1

MR 112.299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -432.63066

PM7_Total_Energy_ev -5230.41934

PM7_Electronic_Energy_ev -45198.48858

PM7_Dipole_Debye 2.84686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.741

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 450.21

PM7_COSMO_Volue_cubic_ang 556.99

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 9.741

PM7_Energy_Gap_ev 9.253

PM7_Global_Hardness_ev 4.6265

PM7_Global_Softness_ev 0.21614611477358694

PM7_Chemical_Potential_ev -5.1145

PM7_Electronigativity_ev 5.1145

PM7_Back_Donation_Energy_ev -1.156625

PM7_Electrophilicity_ev 2.8269869501783207

OPENEYE_Name [(2~{R})-2-hydroxy-3-phosphonooxy-propyl] (~{Z})-heptadec-9-enoate

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

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

InChI 1/C20H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h8-9,19,21H,2-7,10-18H2,1H3,(H2,23,24,25)/f/h23-24H

InChI_3D 1S/C20H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h8-9,19,21H,2-7,10-18H2,1H3,(H2,23,24,25)/b9-8-/t19-/m1/s1

AuxInfo 1/1/N:4,8,12,16,13,9,5,1,2,6,10,14,17,15,11,7,18,19,20,3,23,21,22,24,25,26,27,28/E:(23,24,25)/F:4,8,12,16,13,9,5,1,2,6,10,14,17,15,11,7,18,19,20,3,23,21,24,25,22,26,27,28/E:(23,24)/rA:67cCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s14s15;;;s18s19;d3;;s20;;;s3s18;s19;d22s24s25s27;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;s23;s24;s25;/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;5,-8.6603,0;6,-10.3923,0;5.5,-9.5263,0;3,-8.6603,0;7.5,-12.9904,0;6.366,-9.0263,0;6.134,-12.6244,0;7.866,-11.6244,0;4.5,-7.7942,0;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;4.567,-8.9103,0;5.433,-8.4103,0;6.433,-10.1423,0;5.567,-10.6423,0;5.067,-9.7763,0;6.366,-8.5263,0;6.134,-13.1244,0;7.866,-11.1244,0;

Duplicates ChEBI188306

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188306.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188306.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188306.sdf

Formula	C₂₀H₃₉O₇P
MW	422.5
InChIKey	PIVUMJCNAUHUPL-DVIAZDKANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	23
Unbranched_Chain	16
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	4.6472
PSA	123.1
MR	112.299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-432.63066
PM7_Total_Energy_ev	-5230.41934
PM7_Electronic_Energy_ev	-45198.48858
PM7_Dipole_Debye	2.84686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.741
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	450.21
PM7_COSMO_Volue_cubic_ang	556.99
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	9.741
PM7_Energy_Gap_ev	9.253
PM7_Global_Hardness_ev	4.6265
PM7_Global_Softness_ev	0.21614611477358694
PM7_Chemical_Potential_ev	-5.1145
PM7_Electronigativity_ev	5.1145
PM7_Back_Donation_Energy_ev	-1.156625
PM7_Electrophilicity_ev	2.8269869501783207
OPENEYE_Name	[(2~{R})-2-hydroxy-3-phosphonooxy-propyl] (~{Z})-heptadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O)CCCCCCC
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O
InChI	1/C20H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h8-9,19,21H,2-7,10-18H2,1H3,(H2,23,24,25)/f/h23-24H
InChI_3D	1S/C20H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h8-9,19,21H,2-7,10-18H2,1H3,(H2,23,24,25)/b9-8-/t19-/m1/s1
AuxInfo	1/1/N:4,8,12,16,13,9,5,1,2,6,10,14,17,15,11,7,18,19,20,3,23,21,22,24,25,26,27,28/E:(23,24,25)/F:4,8,12,16,13,9,5,1,2,6,10,14,17,15,11,7,18,19,20,3,23,21,24,25,22,26,27,28/E:(23,24)/rA:67cCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s14s15;;;s18s19;d3;;s20;;;s3s18;s19;d22s24s25s27;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;s23;s24;s25;/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;5,-8.6603,0;6,-10.3923,0;5.5,-9.5263,0;3,-8.6603,0;7.5,-12.9904,0;6.366,-9.0263,0;6.134,-12.6244,0;7.866,-11.6244,0;4.5,-7.7942,0;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;4.567,-8.9103,0;5.433,-8.4103,0;6.433,-10.1423,0;5.567,-10.6423,0;5.067,-9.7763,0;6.366,-8.5263,0;6.134,-13.1244,0;7.866,-11.1244,0;
Duplicates	ChEBI188306
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188306.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188306.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188306.sdf