CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185252_s0 (99901)

Formula C₂₆H₄₉O₁₂P

MW 584.64

InChIKey FQNQGYMALZXNFZ-GEGNUNMVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 87

Rotat_Bonds 33

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.96

logP 4.2743

PSA 195.93

MR 145.757

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -668.26825

PM7_Total_Energy_ev -7579.53696

PM7_Electronic_Energy_ev -78791.43566

PM7_Dipole_Debye 6.13542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.961

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 542.11

PM7_COSMO_Volue_cubic_ang 756.91

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 9.961

PM7_Energy_Gap_ev 9.644

PM7_Global_Hardness_ev 4.822

PM7_Global_Softness_ev 0.20738282870178348

PM7_Chemical_Potential_ev -5.139

PM7_Electronigativity_ev 5.139

PM7_Back_Donation_Energy_ev -1.2055

PM7_Electrophilicity_ev 2.738419846536707

OPENEYE_Name 4-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4-oxo-butanoic acid

SMILES C(=O)(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)O)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C26H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(31)35-20-23(38-26(32)17-16-24(29)30)21-37-39(33,34)36-19-22(28)18-27/h22-23,27-28H,2-21H2,1H3,(H,29,30)(H,33,34)/f/h29,33H

InChI_3D 1S/C26H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(31)35-20-23(38-26(32)17-16-24(29)30)21-37-39(33,34)36-19-22(28)18-27/h22-23,27-28H,2-21H2,1H3,(H,29,30)(H,33,34)/t22-,23+/m0/s1

AuxInfo 1/1/N:4,8,10,12,14,16,18,20,19,17,15,13,11,9,6,5,7,21,23,22,24,25,26,1,2,3,32,33,27,31,28,29,30,34,35,37,38,36,39/E:(29,30)(33,34)/F:4,8,10,12,14,16,18,20,19,17,15,13,11,9,6,5,7,21,23,22,24,25,26,1,2,3,32,33,31,27,28,29,34,30,35,37,38,36,39/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;;;;;s21s23;s22s24;d1;d2;d3;;s1;s21;s25;;s2s22;s3s26;s23;s24;d30s34s37s38;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;s22;s23;s23;s24;s24;s25;s26;s31;s32;s33;s34;/rC:;-1.2679,-5.4641,0;-1.5,-2.5981,0;11.7224,-12.9641,0;-.5,-.866,0;-.4019,-5.9641,0;-1,-1.7321,0;10.8564,-12.4641,0;.4641,-6.4641,0;9.9904,-11.9641,0;1.3301,-6.9641,0;9.1244,-11.4641,0;2.1962,-7.4641,0;8.2583,-10.9641,0;3.0622,-7.9641,0;7.3923,-10.4641,0;3.9282,-8.4641,0;6.5263,-9.9641,0;4.7942,-8.9641,0;5.6603,-9.4641,0;-3.5981,1.5,0;-2.134,-3.9641,0;-4.5981,-.2321,0;-3.866,-2.9641,0;-4.0981,.634,0;-3,-3.4641,0;1,0,0;-2.134,-5.9641,0;-1,-3.4641,0;-6.4641,-1.4641,0;-.5,.866,0;-3.0981,2.366,0;-4.9641,1.134,0;-6.0981,-2.8301,0;-1.2679,-4.4641,0;-2.5,-2.5981,0;-5.0981,-1.0981,0;-4.7321,-2.4641,0;-5.5981,-1.9641,0;11.4724,-13.3971,0;11.9724,-12.5311,0;12.1554,-13.2141,0;-.933,-.616,0;-.067,-1.116,0;-.6519,-6.3971,0;-.1519,-5.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;11.1064,-12.0311,0;10.6064,-12.8971,0;.2141,-6.8971,0;.7141,-6.0311,0;10.2404,-11.5311,0;9.7404,-12.3971,0;1.0801,-7.3971,0;1.5801,-6.5311,0;9.3744,-11.0311,0;8.8744,-11.8971,0;1.9462,-7.8971,0;2.4462,-7.0311,0;8.5083,-10.5311,0;8.0083,-11.3971,0;2.8122,-8.3971,0;3.3122,-7.5311,0;7.6423,-10.0311,0;7.1423,-10.8971,0;3.6782,-8.8971,0;4.1782,-8.0311,0;6.7763,-9.5311,0;6.2763,-10.3971,0;4.5442,-9.3971,0;5.0442,-8.5311,0;5.9103,-9.0311,0;5.4103,-9.8971,0;-3.1651,1.25,0;-4.0311,1.75,0;-2.384,-4.3971,0;-1.884,-3.5311,0;-5.0311,.0179,0;-4.1651,-.4821,0;-3.616,-2.5311,0;-4.116,-3.3971,0;-3.6651,.384,0;-3.25,-3.8971,0;-.25,1.299,0;-2.5981,2.366,0;-4.9641,1.634,0;-6.5981,-2.8301,0;

Duplicates ChEBI185252_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185252_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185252_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185252_s0.sdf

Formula	C₂₆H₄₉O₁₂P
MW	584.64
InChIKey	FQNQGYMALZXNFZ-GEGNUNMVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	87
Rotat_Bonds	33
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.96
logP	4.2743
PSA	195.93
MR	145.757
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-668.26825
PM7_Total_Energy_ev	-7579.53696
PM7_Electronic_Energy_ev	-78791.43566
PM7_Dipole_Debye	6.13542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.961
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	542.11
PM7_COSMO_Volue_cubic_ang	756.91
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	9.961
PM7_Energy_Gap_ev	9.644
PM7_Global_Hardness_ev	4.822
PM7_Global_Softness_ev	0.20738282870178348
PM7_Chemical_Potential_ev	-5.139
PM7_Electronigativity_ev	5.139
PM7_Back_Donation_Energy_ev	-1.2055
PM7_Electrophilicity_ev	2.738419846536707
OPENEYE_Name	4-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4-oxo-butanoic acid
SMILES	C(=O)(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C26H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(31)35-20-23(38-26(32)17-16-24(29)30)21-37-39(33,34)36-19-22(28)18-27/h22-23,27-28H,2-21H2,1H3,(H,29,30)(H,33,34)/f/h29,33H
InChI_3D	1S/C26H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(31)35-20-23(38-26(32)17-16-24(29)30)21-37-39(33,34)36-19-22(28)18-27/h22-23,27-28H,2-21H2,1H3,(H,29,30)(H,33,34)/t22-,23+/m0/s1
AuxInfo	1/1/N:4,8,10,12,14,16,18,20,19,17,15,13,11,9,6,5,7,21,23,22,24,25,26,1,2,3,32,33,27,31,28,29,30,34,35,37,38,36,39/E:(29,30)(33,34)/F:4,8,10,12,14,16,18,20,19,17,15,13,11,9,6,5,7,21,23,22,24,25,26,1,2,3,32,33,31,27,28,29,34,30,35,37,38,36,39/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;;;;;s21s23;s22s24;d1;d2;d3;;s1;s21;s25;;s2s22;s3s26;s23;s24;d30s34s37s38;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;s22;s23;s23;s24;s24;s25;s26;s31;s32;s33;s34;/rC:;-1.2679,-5.4641,0;-1.5,-2.5981,0;11.7224,-12.9641,0;-.5,-.866,0;-.4019,-5.9641,0;-1,-1.7321,0;10.8564,-12.4641,0;.4641,-6.4641,0;9.9904,-11.9641,0;1.3301,-6.9641,0;9.1244,-11.4641,0;2.1962,-7.4641,0;8.2583,-10.9641,0;3.0622,-7.9641,0;7.3923,-10.4641,0;3.9282,-8.4641,0;6.5263,-9.9641,0;4.7942,-8.9641,0;5.6603,-9.4641,0;-3.5981,1.5,0;-2.134,-3.9641,0;-4.5981,-.2321,0;-3.866,-2.9641,0;-4.0981,.634,0;-3,-3.4641,0;1,0,0;-2.134,-5.9641,0;-1,-3.4641,0;-6.4641,-1.4641,0;-.5,.866,0;-3.0981,2.366,0;-4.9641,1.134,0;-6.0981,-2.8301,0;-1.2679,-4.4641,0;-2.5,-2.5981,0;-5.0981,-1.0981,0;-4.7321,-2.4641,0;-5.5981,-1.9641,0;11.4724,-13.3971,0;11.9724,-12.5311,0;12.1554,-13.2141,0;-.933,-.616,0;-.067,-1.116,0;-.6519,-6.3971,0;-.1519,-5.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;11.1064,-12.0311,0;10.6064,-12.8971,0;.2141,-6.8971,0;.7141,-6.0311,0;10.2404,-11.5311,0;9.7404,-12.3971,0;1.0801,-7.3971,0;1.5801,-6.5311,0;9.3744,-11.0311,0;8.8744,-11.8971,0;1.9462,-7.8971,0;2.4462,-7.0311,0;8.5083,-10.5311,0;8.0083,-11.3971,0;2.8122,-8.3971,0;3.3122,-7.5311,0;7.6423,-10.0311,0;7.1423,-10.8971,0;3.6782,-8.8971,0;4.1782,-8.0311,0;6.7763,-9.5311,0;6.2763,-10.3971,0;4.5442,-9.3971,0;5.0442,-8.5311,0;5.9103,-9.0311,0;5.4103,-9.8971,0;-3.1651,1.25,0;-4.0311,1.75,0;-2.384,-4.3971,0;-1.884,-3.5311,0;-5.0311,.0179,0;-4.1651,-.4821,0;-3.616,-2.5311,0;-4.116,-3.3971,0;-3.6651,.384,0;-3.25,-3.8971,0;-.25,1.299,0;-2.5981,2.366,0;-4.9641,1.634,0;-6.5981,-2.8301,0;
Duplicates	ChEBI185252_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185252_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185252_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185252_s0.sdf