CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186995 (101457)

Formula C₂₆H₄₅O₁₀P

MW 548.61

InChIKey UQYMHPQBZYKYNN-WUSLAWIHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 81

Rotat_Bonds 29

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.72

logP 5.1364

PSA 163.31

MR 141.664

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -548.81225

PM7_Total_Energy_ev -6934.31845

PM7_Electronic_Energy_ev -65893.43262

PM7_Dipole_Debye 2.21327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.366

PM7_LUMO_Energy_ev -1.361

PM7_COSMO_Area_square_ang 554.51

PM7_COSMO_Volue_cubic_ang 702

PM7_Electron_Affinity_ev 1.361

PM7_Ionization_Energy_ev 10.366

PM7_Energy_Gap_ev 9.005

PM7_Global_Hardness_ev 4.5025

PM7_Global_Softness_ev 0.2220988339811216

PM7_Chemical_Potential_ev -5.8635

PM7_Electronigativity_ev 5.8635

PM7_Back_Donation_Energy_ev -1.125625

PM7_Electrophilicity_ev 3.8179491671293726

OPENEYE_Name [(2~{R})-2-[(~{E})-4,7-dioxohept-5-enoyl]oxy-3-phosphonooxy-propyl] hexadecanoate

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

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

InChI 1/C26H45O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(29)34-21-24(22-35-37(31,32)33)36-26(30)19-18-23(28)16-15-20-27/h15-16,20,24H,2-14,17-19,21-22H2,1H3,(H2,31,32,33)/f/h31-32H

InChI_3D 1S/C26H45O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(29)34-21-24(22-35-37(31,32)33)36-26(30)19-18-23(28)16-15-20-27/h15-16,20,24H,2-14,17-19,21-22H2,1H3,(H2,31,32,33)/b16-15+/t24-/m1/s1

AuxInfo 1/1/N:7,11,13,15,17,19,21,23,22,20,18,16,14,12,1,2,9,8,10,3,24,25,4,26,5,6,27,28,29,30,31,32,33,34,36,35,37/E:(31,32,33)/F:7,11,13,15,17,19,21,23,22,20,18,16,14,12,1,2,9,8,10,3,24,25,4,26,5,6,27,28,29,30,32,33,31,34,36,35,37/E:(31,32)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s4;s5;s6s8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;;s24s25;d3;d4;d5;d6;;;;s5s24;s6s26;s25;d31s32s33s36;s1;s2;s3;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;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.7679,-6.3301,0;-3,-3.4641,0;10.2224,-13.8301,0;-2,-1.7321,0;-1.9019,-6.8301,0;-2.5,-2.5981,0;9.3564,-13.3301,0;-1.0359,-7.3301,0;8.4904,-12.8301,0;-.1699,-7.8301,0;7.6244,-12.3301,0;.6962,-8.3301,0;6.7583,-11.8301,0;1.5622,-8.8301,0;5.8923,-11.3301,0;2.4282,-9.3301,0;5.0263,-10.8301,0;3.2942,-9.8301,0;4.1603,-10.3301,0;-3.634,-4.8301,0;-5.366,-3.8301,0;-4.5,-4.3301,0;-1.5,.866,0;-2,0,0;-3.634,-6.8301,0;-2.5,-4.3301,0;-7.9641,-2.3301,0;-7.5981,-3.6962,0;-6.5981,-1.9641,0;-2.7679,-5.3301,0;-4,-3.4641,0;-6.2321,-3.3301,0;-7.0981,-2.8301,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;9.9724,-14.2631,0;10.4724,-13.3971,0;10.6555,-14.0801,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.1519,-7.2631,0;-1.6519,-6.3971,0;-2.067,-2.8481,0;-2.933,-2.3481,0;9.6064,-12.8971,0;9.1064,-13.7631,0;-1.2859,-7.7631,0;-.7859,-6.8971,0;8.7404,-12.3971,0;8.2404,-13.2631,0;-.4199,-8.2631,0;.0801,-7.3971,0;7.8744,-11.8971,0;7.3744,-12.7631,0;.4462,-8.7631,0;.9462,-7.8971,0;7.0083,-11.3971,0;6.5083,-12.2631,0;1.3122,-9.2631,0;1.8122,-8.3971,0;6.1423,-10.8971,0;5.6423,-11.7631,0;2.1782,-9.7631,0;2.6782,-8.8971,0;5.2763,-10.3971,0;4.7763,-11.2631,0;3.0442,-10.2631,0;3.5442,-9.3971,0;4.4103,-9.8971,0;3.9103,-10.7631,0;-3.884,-5.2631,0;-3.384,-4.3971,0;-5.116,-3.3971,0;-5.616,-4.2631,0;-4.75,-4.7631,0;-8.0981,-3.6962,0;-6.0981,-1.9641,0;

Duplicates ChEBI186995

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186995.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186995.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186995.sdf

Formula	C₂₆H₄₅O₁₀P
MW	548.61
InChIKey	UQYMHPQBZYKYNN-WUSLAWIHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	81
Rotat_Bonds	29
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.72
logP	5.1364
PSA	163.31
MR	141.664
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-548.81225
PM7_Total_Energy_ev	-6934.31845
PM7_Electronic_Energy_ev	-65893.43262
PM7_Dipole_Debye	2.21327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.366
PM7_LUMO_Energy_ev	-1.361
PM7_COSMO_Area_square_ang	554.51
PM7_COSMO_Volue_cubic_ang	702
PM7_Electron_Affinity_ev	1.361
PM7_Ionization_Energy_ev	10.366
PM7_Energy_Gap_ev	9.005
PM7_Global_Hardness_ev	4.5025
PM7_Global_Softness_ev	0.2220988339811216
PM7_Chemical_Potential_ev	-5.8635
PM7_Electronigativity_ev	5.8635
PM7_Back_Donation_Energy_ev	-1.125625
PM7_Electrophilicity_ev	3.8179491671293726
OPENEYE_Name	[(2~{R})-2-[(~{E})-4,7-dioxohept-5-enoyl]oxy-3-phosphonooxy-propyl] hexadecanoate
SMILES	C(=CC(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)/C=C/C=O)COP(=O)(O)O
InChI	1/C26H45O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(29)34-21-24(22-35-37(31,32)33)36-26(30)19-18-23(28)16-15-20-27/h15-16,20,24H,2-14,17-19,21-22H2,1H3,(H2,31,32,33)/f/h31-32H
InChI_3D	1S/C26H45O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(29)34-21-24(22-35-37(31,32)33)36-26(30)19-18-23(28)16-15-20-27/h15-16,20,24H,2-14,17-19,21-22H2,1H3,(H2,31,32,33)/b16-15+/t24-/m1/s1
AuxInfo	1/1/N:7,11,13,15,17,19,21,23,22,20,18,16,14,12,1,2,9,8,10,3,24,25,4,26,5,6,27,28,29,30,31,32,33,34,36,35,37/E:(31,32,33)/F:7,11,13,15,17,19,21,23,22,20,18,16,14,12,1,2,9,8,10,3,24,25,4,26,5,6,27,28,29,30,32,33,31,34,36,35,37/E:(31,32)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s4;s5;s6s8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;;s24s25;d3;d4;d5;d6;;;;s5s24;s6s26;s25;d31s32s33s36;s1;s2;s3;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;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.7679,-6.3301,0;-3,-3.4641,0;10.2224,-13.8301,0;-2,-1.7321,0;-1.9019,-6.8301,0;-2.5,-2.5981,0;9.3564,-13.3301,0;-1.0359,-7.3301,0;8.4904,-12.8301,0;-.1699,-7.8301,0;7.6244,-12.3301,0;.6962,-8.3301,0;6.7583,-11.8301,0;1.5622,-8.8301,0;5.8923,-11.3301,0;2.4282,-9.3301,0;5.0263,-10.8301,0;3.2942,-9.8301,0;4.1603,-10.3301,0;-3.634,-4.8301,0;-5.366,-3.8301,0;-4.5,-4.3301,0;-1.5,.866,0;-2,0,0;-3.634,-6.8301,0;-2.5,-4.3301,0;-7.9641,-2.3301,0;-7.5981,-3.6962,0;-6.5981,-1.9641,0;-2.7679,-5.3301,0;-4,-3.4641,0;-6.2321,-3.3301,0;-7.0981,-2.8301,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;9.9724,-14.2631,0;10.4724,-13.3971,0;10.6555,-14.0801,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.1519,-7.2631,0;-1.6519,-6.3971,0;-2.067,-2.8481,0;-2.933,-2.3481,0;9.6064,-12.8971,0;9.1064,-13.7631,0;-1.2859,-7.7631,0;-.7859,-6.8971,0;8.7404,-12.3971,0;8.2404,-13.2631,0;-.4199,-8.2631,0;.0801,-7.3971,0;7.8744,-11.8971,0;7.3744,-12.7631,0;.4462,-8.7631,0;.9462,-7.8971,0;7.0083,-11.3971,0;6.5083,-12.2631,0;1.3122,-9.2631,0;1.8122,-8.3971,0;6.1423,-10.8971,0;5.6423,-11.7631,0;2.1782,-9.7631,0;2.6782,-8.8971,0;5.2763,-10.3971,0;4.7763,-11.2631,0;3.0442,-10.2631,0;3.5442,-9.3971,0;4.4103,-9.8971,0;3.9103,-10.7631,0;-3.884,-5.2631,0;-3.384,-4.3971,0;-5.116,-3.3971,0;-5.616,-4.2631,0;-4.75,-4.7631,0;-8.0981,-3.6962,0;-6.0981,-1.9641,0;
Duplicates	ChEBI186995
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186995.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186995.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186995.sdf