CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185169_t0 (99828)

Formula C₂₆H₄₅O₁₁P

MW 564.61

InChIKey UPUOTNABCHAZDY-UNYDBQPPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 82

Rotat_Bonds 30

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.06

logP 5.0221

PSA 183.54

MR 143.236

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -606.63948

PM7_Total_Energy_ev -7230.30411

PM7_Electronic_Energy_ev -69497.65267

PM7_Dipole_Debye 1.50269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.372

PM7_LUMO_Energy_ev -1.45

PM7_COSMO_Area_square_ang 557.03

PM7_COSMO_Volue_cubic_ang 717.82

PM7_Electron_Affinity_ev 1.45

PM7_Ionization_Energy_ev 10.372

PM7_Energy_Gap_ev 8.922

PM7_Global_Hardness_ev 4.461

PM7_Global_Softness_ev 0.22416498542927596

PM7_Chemical_Potential_ev -5.911

PM7_Electronigativity_ev 5.911

PM7_Back_Donation_Energy_ev -1.11525

PM7_Electrophilicity_ev 3.9161534409325265

OPENEYE_Name (~{E})-7-[(1~{R})-1-(hexadecanoyloxymethyl)-2-phosphonooxy-ethoxy]-4,7-dioxo-hept-2-enoic acid

SMILES C(=CC(=O)O)C(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)/C=C/C(=O)O)COP(=O)(O)O

InChI 1/C26H45O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(30)35-20-23(21-36-38(32,33)34)37-26(31)19-17-22(27)16-18-24(28)29/h16,18,23H,2-15,17,19-21H2,1H3,(H,28,29)(H2,32,33,34)/f/h28,32-33H

InChI_3D 1S/C26H45O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(30)35-20-23(21-36-38(32,33)34)37-26(31)19-17-22(27)16-18-24(28)29/h16,18,23H,2-15,17,19-21H2,1H3,(H,28,29)(H2,32,33,34)/b18-16+/t23-/m1/s1

AuxInfo 1/1/N:7,11,13,15,17,19,21,23,22,20,18,16,14,12,9,1,8,2,10,24,25,3,26,4,5,6,27,28,32,29,30,31,33,34,35,37,36,38/E:(28,29)(32,33,34)/F:7,11,13,15,17,19,21,23,22,20,18,16,14,12,9,1,8,2,10,24,25,3,26,4,5,6,27,32,28,29,30,33,34,31,35,37,36,38/E:(32,33)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5;s6s8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;;s24s25;d3;d4;d5;d6;;s4;;;s5s24;s6s26;s25;d31s33s34s37;s1;s2;s7;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;s22;s23;s23;s24;s24;s25;s25;s26;s32;s33;s34;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-5.866,-.7679,0;-3.5,.866,0;-5.866,-15.768,0;-1.5,.866,0;-5.866,-1.7679,0;-2.5,.866,0;-5.866,-14.768,0;-5.866,-2.7679,0;-5.866,-13.768,0;-5.866,-3.7679,0;-5.866,-12.768,0;-5.866,-4.7679,0;-5.866,-11.768,0;-5.866,-5.7679,0;-5.866,-10.768,0;-5.866,-6.7679,0;-5.866,-9.768,0;-5.866,-7.7679,0;-5.866,-8.768,0;-5,.7321,0;-5,2.7321,0;-5,1.7321,0;0,1.7321,0;1,-1.7321,0;-6.7321,-.2679,0;-4,0,0;-5,5.7321,0;-.5,-2.5981,0;-6,4.732,0;-4,4.7321,0;-5,-.2679,0;-4,1.7321,0;-5,3.7321,0;-5,4.7321,0;.5,0,0;-1,-.866,0;-6.366,-15.768,0;-5.366,-15.768,0;-5.866,-16.268,0;-1.5,1.366,0;-1.5,.366,0;-6.366,-1.7679,0;-5.366,-1.7679,0;-2.5,.366,0;-2.5,1.366,0;-5.366,-14.768,0;-6.366,-14.768,0;-6.366,-2.7679,0;-5.366,-2.7679,0;-5.366,-13.768,0;-6.366,-13.768,0;-6.366,-3.7679,0;-5.366,-3.7679,0;-5.366,-12.768,0;-6.366,-12.768,0;-6.366,-4.7679,0;-5.366,-4.7679,0;-5.366,-11.768,0;-6.366,-11.768,0;-6.366,-5.7679,0;-5.366,-5.7679,0;-5.366,-10.768,0;-6.366,-10.768,0;-6.366,-6.768,0;-5.366,-6.7679,0;-5.366,-9.768,0;-6.366,-9.768,0;-6.366,-7.768,0;-5.366,-7.7679,0;-5.366,-8.768,0;-6.366,-8.768,0;-5.5,.7321,0;-4.5,.7321,0;-4.5,2.7321,0;-5.5,2.7321,0;-5.5,1.7321,0;-.25,-3.0311,0;-6.25,5.1651,0;-3.75,4.299,0;

Duplicates ChEBI185169_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185169_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185169_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185169_t0.sdf

Formula	C₂₆H₄₅O₁₁P
MW	564.61
InChIKey	UPUOTNABCHAZDY-UNYDBQPPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	82
Rotat_Bonds	30
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.06
logP	5.0221
PSA	183.54
MR	143.236
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-606.63948
PM7_Total_Energy_ev	-7230.30411
PM7_Electronic_Energy_ev	-69497.65267
PM7_Dipole_Debye	1.50269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.372
PM7_LUMO_Energy_ev	-1.45
PM7_COSMO_Area_square_ang	557.03
PM7_COSMO_Volue_cubic_ang	717.82
PM7_Electron_Affinity_ev	1.45
PM7_Ionization_Energy_ev	10.372
PM7_Energy_Gap_ev	8.922
PM7_Global_Hardness_ev	4.461
PM7_Global_Softness_ev	0.22416498542927596
PM7_Chemical_Potential_ev	-5.911
PM7_Electronigativity_ev	5.911
PM7_Back_Donation_Energy_ev	-1.11525
PM7_Electrophilicity_ev	3.9161534409325265
OPENEYE_Name	(~{E})-7-[(1~{R})-1-(hexadecanoyloxymethyl)-2-phosphonooxy-ethoxy]-4,7-dioxo-hept-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)/C=C/C(=O)O)COP(=O)(O)O
InChI	1/C26H45O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(30)35-20-23(21-36-38(32,33)34)37-26(31)19-17-22(27)16-18-24(28)29/h16,18,23H,2-15,17,19-21H2,1H3,(H,28,29)(H2,32,33,34)/f/h28,32-33H
InChI_3D	1S/C26H45O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(30)35-20-23(21-36-38(32,33)34)37-26(31)19-17-22(27)16-18-24(28)29/h16,18,23H,2-15,17,19-21H2,1H3,(H,28,29)(H2,32,33,34)/b18-16+/t23-/m1/s1
AuxInfo	1/1/N:7,11,13,15,17,19,21,23,22,20,18,16,14,12,9,1,8,2,10,24,25,3,26,4,5,6,27,28,32,29,30,31,33,34,35,37,36,38/E:(28,29)(32,33,34)/F:7,11,13,15,17,19,21,23,22,20,18,16,14,12,9,1,8,2,10,24,25,3,26,4,5,6,27,32,28,29,30,33,34,31,35,37,36,38/E:(32,33)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5;s6s8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;;s24s25;d3;d4;d5;d6;;s4;;;s5s24;s6s26;s25;d31s33s34s37;s1;s2;s7;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;s22;s23;s23;s24;s24;s25;s25;s26;s32;s33;s34;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-5.866,-.7679,0;-3.5,.866,0;-5.866,-15.768,0;-1.5,.866,0;-5.866,-1.7679,0;-2.5,.866,0;-5.866,-14.768,0;-5.866,-2.7679,0;-5.866,-13.768,0;-5.866,-3.7679,0;-5.866,-12.768,0;-5.866,-4.7679,0;-5.866,-11.768,0;-5.866,-5.7679,0;-5.866,-10.768,0;-5.866,-6.7679,0;-5.866,-9.768,0;-5.866,-7.7679,0;-5.866,-8.768,0;-5,.7321,0;-5,2.7321,0;-5,1.7321,0;0,1.7321,0;1,-1.7321,0;-6.7321,-.2679,0;-4,0,0;-5,5.7321,0;-.5,-2.5981,0;-6,4.732,0;-4,4.7321,0;-5,-.2679,0;-4,1.7321,0;-5,3.7321,0;-5,4.7321,0;.5,0,0;-1,-.866,0;-6.366,-15.768,0;-5.366,-15.768,0;-5.866,-16.268,0;-1.5,1.366,0;-1.5,.366,0;-6.366,-1.7679,0;-5.366,-1.7679,0;-2.5,.366,0;-2.5,1.366,0;-5.366,-14.768,0;-6.366,-14.768,0;-6.366,-2.7679,0;-5.366,-2.7679,0;-5.366,-13.768,0;-6.366,-13.768,0;-6.366,-3.7679,0;-5.366,-3.7679,0;-5.366,-12.768,0;-6.366,-12.768,0;-6.366,-4.7679,0;-5.366,-4.7679,0;-5.366,-11.768,0;-6.366,-11.768,0;-6.366,-5.7679,0;-5.366,-5.7679,0;-5.366,-10.768,0;-6.366,-10.768,0;-6.366,-6.768,0;-5.366,-6.7679,0;-5.366,-9.768,0;-6.366,-9.768,0;-6.366,-7.768,0;-5.366,-7.7679,0;-5.366,-8.768,0;-6.366,-8.768,0;-5.5,.7321,0;-4.5,.7321,0;-4.5,2.7321,0;-5.5,2.7321,0;-5.5,1.7321,0;-.25,-3.0311,0;-6.25,5.1651,0;-3.75,4.299,0;
Duplicates	ChEBI185169_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185169_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185169_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185169_t0.sdf