CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187172_s0 (101614)

Formula C₂₇H₅₁O₁₁P

MW 582.67

InChIKey QLZLSMOBIJWBNU-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 89

Rotat_Bonds 33

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.11

logP 4.7787

PSA 175.7

MR 148.992

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -617.88007

PM7_Total_Energy_ev -7433.56185

PM7_Electronic_Energy_ev -78639.97947

PM7_Dipole_Debye 5.98176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 546.78

PM7_COSMO_Volue_cubic_ang 754.73

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 9.612

PM7_Global_Hardness_ev 4.806

PM7_Global_Softness_ev 0.20807324178110695

PM7_Chemical_Potential_ev -5.104

PM7_Electronigativity_ev 5.104

PM7_Back_Donation_Energy_ev -1.2015

PM7_Electrophilicity_ev 2.710238868081565

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-(5-oxopentanoyloxy)propyl] hexadecanoate

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

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

InChI 1/C27H51O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)35-22-25(38-27(32)18-15-16-19-28)23-37-39(33,34)36-21-24(30)20-29/h19,24-25,29-30H,2-18,20-23H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C27H51O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)35-22-25(38-27(32)18-15-16-19-28)23-37-39(33,34)36-21-24(30)20-29/h19,24-25,29-30H,2-18,20-23H2,1H3,(H,33,34)/t24-,25+/m0/s1

AuxInfo 1/1/N:4,8,11,13,15,17,19,21,20,18,16,14,12,10,9,5,6,7,1,22,24,23,25,26,27,2,3,28,32,33,29,30,31,34,35,37,38,36,39/E:(33,34)/F:4,8,11,13,15,17,19,21,20,18,16,14,12,10,9,5,6,7,1,22,24,23,25,26,27,2,3,28,32,33,29,30,34,31,35,37,38,36,39/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;;;s22s24;s23s25;d1;d2;d3;;s22;s26;;s2s23;s3s27;s24;s25;d31s34s37s38;s1;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;s25;s26;s27;s32;s33;s34;/rC:;-1.7679,-6.3301,0;-2,-3.4641,0;11.2224,-13.8301,0;-.5,-.866,0;-.9019,-6.8301,0;-1.5,-2.5981,0;10.3564,-13.3301,0;-1,-1.7321,0;-.0359,-7.3301,0;9.4904,-12.8301,0;.8301,-7.8301,0;8.6244,-12.3301,0;1.6962,-8.3301,0;7.7583,-11.8301,0;2.5622,-8.8301,0;6.8923,-11.3301,0;3.4282,-9.3301,0;6.0263,-10.8301,0;4.2942,-9.8301,0;5.1603,-10.3301,0;-4.0981,.634,0;-2.634,-4.8301,0;-5.0981,-1.0981,0;-4.366,-3.8301,0;-4.5981,-.2321,0;-3.5,-4.3301,0;1,0,0;-2.634,-6.8301,0;-1.5,-4.3301,0;-6.9641,-2.3301,0;-3.5981,1.5,0;-5.4641,.2679,0;-6.5981,-3.6962,0;-1.7679,-5.3301,0;-3,-3.4641,0;-5.5981,-1.9641,0;-5.2321,-3.3301,0;-6.0981,-2.8301,0;-.25,.433,0;10.9724,-14.2631,0;11.4724,-13.3971,0;11.6554,-14.0801,0;-.933,-.616,0;-.067,-1.116,0;-1.1519,-7.2631,0;-.6519,-6.3971,0;-1.067,-2.8481,0;-1.933,-2.3481,0;10.6064,-12.8971,0;10.1064,-13.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.2859,-7.7631,0;.2141,-6.8971,0;9.7404,-12.3971,0;9.2404,-13.2631,0;.5801,-8.2631,0;1.0801,-7.3971,0;8.8744,-11.8971,0;8.3744,-12.7631,0;1.4462,-8.7631,0;1.9462,-7.8971,0;8.0083,-11.3971,0;7.5083,-12.2631,0;2.3122,-9.2631,0;2.8122,-8.3971,0;7.1423,-10.8971,0;6.6423,-11.7631,0;3.1782,-9.7631,0;3.6782,-8.8971,0;6.2763,-10.3971,0;5.7763,-11.2631,0;4.0442,-10.2631,0;4.5442,-9.3971,0;5.4103,-9.8971,0;4.9103,-10.7631,0;-3.6651,.384,0;-4.5311,.884,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-5.5311,-.8481,0;-4.6651,-1.3481,0;-4.116,-3.3971,0;-4.616,-4.2631,0;-4.1651,-.4821,0;-3.75,-4.7631,0;-3.0981,1.5,0;-5.4641,.7679,0;-7.0981,-3.6962,0;

Duplicates ChEBI187172_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187172_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187172_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187172_s0.sdf

Formula	C₂₇H₅₁O₁₁P
MW	582.67
InChIKey	QLZLSMOBIJWBNU-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	89
Rotat_Bonds	33
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.11
logP	4.7787
PSA	175.7
MR	148.992
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-617.88007
PM7_Total_Energy_ev	-7433.56185
PM7_Electronic_Energy_ev	-78639.97947
PM7_Dipole_Debye	5.98176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	546.78
PM7_COSMO_Volue_cubic_ang	754.73
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	9.612
PM7_Global_Hardness_ev	4.806
PM7_Global_Softness_ev	0.20807324178110695
PM7_Chemical_Potential_ev	-5.104
PM7_Electronigativity_ev	5.104
PM7_Back_Donation_Energy_ev	-1.2015
PM7_Electrophilicity_ev	2.710238868081565
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-(5-oxopentanoyloxy)propyl] hexadecanoate
SMILES	C(=O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC=O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C27H51O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)35-22-25(38-27(32)18-15-16-19-28)23-37-39(33,34)36-21-24(30)20-29/h19,24-25,29-30H,2-18,20-23H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C27H51O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)35-22-25(38-27(32)18-15-16-19-28)23-37-39(33,34)36-21-24(30)20-29/h19,24-25,29-30H,2-18,20-23H2,1H3,(H,33,34)/t24-,25+/m0/s1
AuxInfo	1/1/N:4,8,11,13,15,17,19,21,20,18,16,14,12,10,9,5,6,7,1,22,24,23,25,26,27,2,3,28,32,33,29,30,31,34,35,37,38,36,39/E:(33,34)/F:4,8,11,13,15,17,19,21,20,18,16,14,12,10,9,5,6,7,1,22,24,23,25,26,27,2,3,28,32,33,29,30,34,31,35,37,38,36,39/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;;;s22s24;s23s25;d1;d2;d3;;s22;s26;;s2s23;s3s27;s24;s25;d31s34s37s38;s1;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;s25;s26;s27;s32;s33;s34;/rC:;-1.7679,-6.3301,0;-2,-3.4641,0;11.2224,-13.8301,0;-.5,-.866,0;-.9019,-6.8301,0;-1.5,-2.5981,0;10.3564,-13.3301,0;-1,-1.7321,0;-.0359,-7.3301,0;9.4904,-12.8301,0;.8301,-7.8301,0;8.6244,-12.3301,0;1.6962,-8.3301,0;7.7583,-11.8301,0;2.5622,-8.8301,0;6.8923,-11.3301,0;3.4282,-9.3301,0;6.0263,-10.8301,0;4.2942,-9.8301,0;5.1603,-10.3301,0;-4.0981,.634,0;-2.634,-4.8301,0;-5.0981,-1.0981,0;-4.366,-3.8301,0;-4.5981,-.2321,0;-3.5,-4.3301,0;1,0,0;-2.634,-6.8301,0;-1.5,-4.3301,0;-6.9641,-2.3301,0;-3.5981,1.5,0;-5.4641,.2679,0;-6.5981,-3.6962,0;-1.7679,-5.3301,0;-3,-3.4641,0;-5.5981,-1.9641,0;-5.2321,-3.3301,0;-6.0981,-2.8301,0;-.25,.433,0;10.9724,-14.2631,0;11.4724,-13.3971,0;11.6554,-14.0801,0;-.933,-.616,0;-.067,-1.116,0;-1.1519,-7.2631,0;-.6519,-6.3971,0;-1.067,-2.8481,0;-1.933,-2.3481,0;10.6064,-12.8971,0;10.1064,-13.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.2859,-7.7631,0;.2141,-6.8971,0;9.7404,-12.3971,0;9.2404,-13.2631,0;.5801,-8.2631,0;1.0801,-7.3971,0;8.8744,-11.8971,0;8.3744,-12.7631,0;1.4462,-8.7631,0;1.9462,-7.8971,0;8.0083,-11.3971,0;7.5083,-12.2631,0;2.3122,-9.2631,0;2.8122,-8.3971,0;7.1423,-10.8971,0;6.6423,-11.7631,0;3.1782,-9.7631,0;3.6782,-8.8971,0;6.2763,-10.3971,0;5.7763,-11.2631,0;4.0442,-10.2631,0;4.5442,-9.3971,0;5.4103,-9.8971,0;4.9103,-10.7631,0;-3.6651,.384,0;-4.5311,.884,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-5.5311,-.8481,0;-4.6651,-1.3481,0;-4.116,-3.3971,0;-4.616,-4.2631,0;-4.1651,-.4821,0;-3.75,-4.7631,0;-3.0981,1.5,0;-5.4641,.7679,0;-7.0981,-3.6962,0;
Duplicates	ChEBI187172_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187172_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187172_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187172_s0.sdf