CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185925_s0 (100508)

Formula C₂₀H₃₉O₉P

MW 454.5

InChIKey JQYVZBJAEMGICC-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 25

Unbranched_Chain 13

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 2.32

logP 2.8544

PSA 152.56

MR 114.546

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -499.77273

PM7_Total_Energy_ev -5820.17635

PM7_Electronic_Energy_ev -52877.28293

PM7_Dipole_Debye 3.84721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.469

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 438.07

PM7_COSMO_Volue_cubic_ang 580.3

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 9.469

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 3.038248270295203

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

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

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

InChI 1/C20H39O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h5-6,18-19,21-23H,2-4,7-17H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C20H39O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h5-6,18-19,21-23H,2-4,7-17H2,1H3,(H,25,26)/b6-5-/t18-,19+/m0/s1

AuxInfo 1/1/N:4,8,9,5,1,2,6,10,12,14,13,11,7,15,16,17,18,19,20,3,23,24,25,21,22,26,27,28,29,30/E:(25,26)/F:4,8,9,5,1,2,6,10,12,14,13,11,7,15,16,17,18,19,20,3,23,24,25,21,26,22,27,28,29,30/rA:69cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5s8;s6;s7;s10;s11;s12s13;;;;;s15s17;s16s18;d3;;s15;s19;s20;;s3s16;s17;s18;d22s26s28s29;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;s20;s23;s24;s25;s26;/rC:;-.5,-.866,0;3.5,-7.7942,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;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;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;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 ChEBI185925_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185925_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185925_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185925_s0.sdf

Formula	C₂₀H₃₉O₉P
MW	454.5
InChIKey	JQYVZBJAEMGICC-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	25
Unbranched_Chain	13
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	2.32
logP	2.8544
PSA	152.56
MR	114.546
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-499.77273
PM7_Total_Energy_ev	-5820.17635
PM7_Electronic_Energy_ev	-52877.28293
PM7_Dipole_Debye	3.84721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.469
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	438.07
PM7_COSMO_Volue_cubic_ang	580.3
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	9.469
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	3.038248270295203
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (~{Z})-tetradec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O)CCCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O
InChI	1/C20H39O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h5-6,18-19,21-23H,2-4,7-17H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C20H39O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h5-6,18-19,21-23H,2-4,7-17H2,1H3,(H,25,26)/b6-5-/t18-,19+/m0/s1
AuxInfo	1/1/N:4,8,9,5,1,2,6,10,12,14,13,11,7,15,16,17,18,19,20,3,23,24,25,21,22,26,27,28,29,30/E:(25,26)/F:4,8,9,5,1,2,6,10,12,14,13,11,7,15,16,17,18,19,20,3,23,24,25,21,26,22,27,28,29,30/rA:69cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5s8;s6;s7;s10;s11;s12s13;;;;;s15s17;s16s18;d3;;s15;s19;s20;;s3s16;s17;s18;d22s26s28s29;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;s20;s23;s24;s25;s26;/rC:;-.5,-.866,0;3.5,-7.7942,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;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;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;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	ChEBI185925_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185925_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185925_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185925_s0.sdf