CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187084_s0 (101534)

Formula C₂₉H₅₃O₁₂P

MW 624.7

InChIKey WXHHPKDJTPQIAB-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 94

Rotat_Bonds 35

Unbranched_Chain 15

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.9

logP 4.3057

PSA 195.93

MR 159.294

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -643.66387

PM7_Total_Energy_ev -8000.84778

PM7_Electronic_Energy_ev -86869.93271

PM7_Dipole_Debye 9.37406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.992

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 591.16

PM7_COSMO_Volue_cubic_ang 769.96

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 9.992

PM7_Energy_Gap_ev 9.332

PM7_Global_Hardness_ev 4.666

PM7_Global_Softness_ev 0.2143163309044149

PM7_Chemical_Potential_ev -5.326

PM7_Electronigativity_ev 5.326

PM7_Back_Donation_Energy_ev -1.1665

PM7_Electrophilicity_ev 3.039678096870982

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(~{E},4~{R})-4-hydroxy-7-oxo-hept-5-enoyl]oxy-propyl] hexadecanoate

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

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

InChI 1/C29H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-27(24-40-42(36,37)39-22-26(33)21-31)41-29(35)19-18-25(32)16-15-20-30/h15-16,20,25-27,31-33H,2-14,17-19,21-24H2,1H3,(H,36,37)/f/h36H

InChI_3D 1S/C29H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-27(24-40-42(36,37)39-22-26(33)21-31)41-29(35)19-18-25(32)16-15-20-30/h15-16,20,25-27,31-33H,2-14,17-19,21-24H2,1H3,(H,36,37)/b16-15+/t25-,26-,27+/m0/s1

AuxInfo 1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,1,2,7,11,8,3,23,25,24,26,27,28,29,4,5,30,34,35,36,31,32,33,37,38,40,41,39,42/E:(36,37)/F:6,9,12,14,16,18,20,22,21,19,17,15,13,10,1,2,7,11,8,3,23,25,24,26,27,28,29,4,5,30,34,35,36,31,32,37,33,38,40,41,39,42/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;;;s2s11;s23s25;s24s26;d3;d4;d5;;s23;s27;s28;;s4s24;s5s29;s25;s26;d33s37s40s41;s1;s2;s3;s6;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;s25;s26;s26;s27;s28;s29;s34;s35;s36;s37;/rC:;-.5,-.866,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-11.7224,-14.6961,0;.4019,-7.6962,0;1,-3.4641,0;-10.8564,-14.1961,0;-.4641,-8.1962,0;.5,-2.5981,0;-9.9904,-13.6961,0;-1.3301,-8.6962,0;-9.1244,-13.1961,0;-2.1962,-9.1962,0;-8.2583,-12.6961,0;-3.0622,-9.6962,0;-7.3923,-12.1961,0;-3.9282,-10.1962,0;-6.5263,-11.6961,0;-4.7942,-10.6962,0;-5.6603,-11.1962,0;3.5981,-.2321,0;2.134,-5.6962,0;4.5981,-1.9641,0;3.866,-4.6962,0;0,-1.7321,0;4.0981,-1.0981,0;3,-5.1962,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.4641,-3.1962,0;3.0981,.634,0;-.866,-2.2321,0;4.9641,-.5981,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;5.0981,-2.8301,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-11.4724,-15.1292,0;-11.9724,-14.2631,0;-12.1554,-14.9461,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-11.1064,-13.7631,0;-10.6064,-14.6292,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-10.2404,-13.2631,0;-9.7404,-14.1292,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-9.3744,-12.7631,0;-8.8744,-13.6292,0;-1.9462,-9.6292,0;-2.4462,-8.7631,0;-8.5083,-12.2631,0;-8.0083,-13.1292,0;-2.8122,-10.1292,0;-3.3122,-9.2631,0;-7.6423,-11.7631,0;-7.1423,-12.6292,0;-3.6782,-10.6292,0;-4.1782,-9.7631,0;-6.7763,-11.2631,0;-6.2763,-12.1292,0;-4.5442,-11.1292,0;-5.0442,-10.2631,0;-5.9103,-10.7631,0;-5.4103,-11.6292,0;3.1651,-.4821,0;4.0311,.0179,0;2.384,-6.1292,0;1.884,-5.2631,0;5.0311,-1.7141,0;4.1651,-2.2141,0;3.616,-4.2631,0;4.116,-5.1292,0;.433,-1.4821,0;3.6651,-1.3481,0;3.25,-5.6292,0;2.5981,.634,0;-1.299,-1.9821,0;4.9641,-.0981,0;6.5981,-4.5622,0;

Duplicates ChEBI187084_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187084_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187084_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187084_s0.sdf

Formula	C₂₉H₅₃O₁₂P
MW	624.7
InChIKey	WXHHPKDJTPQIAB-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	94
Rotat_Bonds	35
Unbranched_Chain	15
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.9
logP	4.3057
PSA	195.93
MR	159.294
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-643.66387
PM7_Total_Energy_ev	-8000.84778
PM7_Electronic_Energy_ev	-86869.93271
PM7_Dipole_Debye	9.37406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.992
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	591.16
PM7_COSMO_Volue_cubic_ang	769.96
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	9.992
PM7_Energy_Gap_ev	9.332
PM7_Global_Hardness_ev	4.666
PM7_Global_Softness_ev	0.2143163309044149
PM7_Chemical_Potential_ev	-5.326
PM7_Electronigativity_ev	5.326
PM7_Back_Donation_Energy_ev	-1.1665
PM7_Electrophilicity_ev	3.039678096870982
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(~{E},4~{R})-4-hydroxy-7-oxo-hept-5-enoyl]oxy-propyl] hexadecanoate
SMILES	C(=CC(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)O)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC[C@H](/C=C/C=O)O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C29H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-27(24-40-42(36,37)39-22-26(33)21-31)41-29(35)19-18-25(32)16-15-20-30/h15-16,20,25-27,31-33H,2-14,17-19,21-24H2,1H3,(H,36,37)/f/h36H
InChI_3D	1S/C29H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-27(24-40-42(36,37)39-22-26(33)21-31)41-29(35)19-18-25(32)16-15-20-30/h15-16,20,25-27,31-33H,2-14,17-19,21-24H2,1H3,(H,36,37)/b16-15+/t25-,26-,27+/m0/s1
AuxInfo	1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,1,2,7,11,8,3,23,25,24,26,27,28,29,4,5,30,34,35,36,31,32,33,37,38,40,41,39,42/E:(36,37)/F:6,9,12,14,16,18,20,22,21,19,17,15,13,10,1,2,7,11,8,3,23,25,24,26,27,28,29,4,5,30,34,35,36,31,32,37,33,38,40,41,39,42/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;;;s2s11;s23s25;s24s26;d3;d4;d5;;s23;s27;s28;;s4s24;s5s29;s25;s26;d33s37s40s41;s1;s2;s3;s6;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;s25;s26;s26;s27;s28;s29;s34;s35;s36;s37;/rC:;-.5,-.866,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-11.7224,-14.6961,0;.4019,-7.6962,0;1,-3.4641,0;-10.8564,-14.1961,0;-.4641,-8.1962,0;.5,-2.5981,0;-9.9904,-13.6961,0;-1.3301,-8.6962,0;-9.1244,-13.1961,0;-2.1962,-9.1962,0;-8.2583,-12.6961,0;-3.0622,-9.6962,0;-7.3923,-12.1961,0;-3.9282,-10.1962,0;-6.5263,-11.6961,0;-4.7942,-10.6962,0;-5.6603,-11.1962,0;3.5981,-.2321,0;2.134,-5.6962,0;4.5981,-1.9641,0;3.866,-4.6962,0;0,-1.7321,0;4.0981,-1.0981,0;3,-5.1962,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.4641,-3.1962,0;3.0981,.634,0;-.866,-2.2321,0;4.9641,-.5981,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;5.0981,-2.8301,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-11.4724,-15.1292,0;-11.9724,-14.2631,0;-12.1554,-14.9461,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-11.1064,-13.7631,0;-10.6064,-14.6292,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-10.2404,-13.2631,0;-9.7404,-14.1292,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-9.3744,-12.7631,0;-8.8744,-13.6292,0;-1.9462,-9.6292,0;-2.4462,-8.7631,0;-8.5083,-12.2631,0;-8.0083,-13.1292,0;-2.8122,-10.1292,0;-3.3122,-9.2631,0;-7.6423,-11.7631,0;-7.1423,-12.6292,0;-3.6782,-10.6292,0;-4.1782,-9.7631,0;-6.7763,-11.2631,0;-6.2763,-12.1292,0;-4.5442,-11.1292,0;-5.0442,-10.2631,0;-5.9103,-10.7631,0;-5.4103,-11.6292,0;3.1651,-.4821,0;4.0311,.0179,0;2.384,-6.1292,0;1.884,-5.2631,0;5.0311,-1.7141,0;4.1651,-2.2141,0;3.616,-4.2631,0;4.116,-5.1292,0;.433,-1.4821,0;3.6651,-1.3481,0;3.25,-5.6292,0;2.5981,.634,0;-1.299,-1.9821,0;4.9641,-.0981,0;6.5981,-4.5622,0;
Duplicates	ChEBI187084_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187084_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187084_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187084_s0.sdf