CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188029 (102391)

Formula C₃₁H₆₀O₅

MW 512.81

InChIKey PMJWTCJLKHWHHE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 95

Rotat_Bonds 31

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 11.02

logP 8.8359

PSA 72.83

MR 154.863

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.02354

PM7_Total_Energy_ev -6097.94069

PM7_Electronic_Energy_ev -63650.83002

PM7_Dipole_Debye 4.57477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.597

PM7_LUMO_Energy_ev 0.927

PM7_COSMO_Area_square_ang 581.92

PM7_COSMO_Volue_cubic_ang 765.55

PM7_Electron_Affinity_ev -0.927

PM7_Ionization_Energy_ev 10.597

PM7_Energy_Gap_ev 11.524

PM7_Global_Hardness_ev 5.762

PM7_Global_Softness_ev 0.17355085039916696

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -1.4405

PM7_Electrophilicity_ev 2.0285686393613327

OPENEYE_Name [(1~{S})-1-(dodecanoyloxymethyl)-2-hydroxy-ethyl] hexadecanoate

SMILES C(=O)(CCCCCCCCCCC)OCC(CO)OC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO

InChI 1/C31H60O5/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(34)36-29(27-32)28-35-30(33)25-23-21-19-17-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3

InChI_3D 1S/C31H60O5/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(34)36-29(27-32)28-35-30(33)25-23-21-19-17-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1

AuxInfo 1/0/N:4,3,8,7,12,11,16,15,20,19,24,23,26,28,27,25,21,22,17,18,13,14,9,10,5,6,29,30,31,1,2,34,32,33,35,36/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s24;s25;s26s27;;;s29s30;d1;d2;s29;s1s30;s2s31;s3;s3;s3;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;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;/rC:;2.2321,2.5981,0;-5.5,-9.5263,0;15.2224,-4.9019,0;-.5,-.866,0;3.0981,2.0981,0;-5,-8.6603,0;14.3564,-4.4019,0;-1,-1.7321,0;3.9641,1.5981,0;-4.5,-7.7942,0;13.4904,-3.9019,0;-1.5,-2.5981,0;4.8301,1.0981,0;-4,-6.9282,0;12.6244,-3.4019,0;-2,-3.4641,0;5.6962,.5981,0;-3.5,-6.0622,0;11.7583,-2.9019,0;-2.5,-4.3301,0;6.5622,.0981,0;-3,-5.1962,0;10.8923,-2.4019,0;7.4282,-.4019,0;10.0263,-1.9019,0;8.2942,-.9019,0;9.1603,-1.4019,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;15.4724,-4.4689,0;14.9724,-5.3349,0;15.6554,-5.1519,0;-.067,-1.116,0;-.933,-.616,0;3.3481,2.5311,0;2.8481,1.6651,0;-4.567,-8.9103,0;-5.433,-8.4103,0;14.1064,-4.8349,0;14.6064,-3.9689,0;-.567,-1.9821,0;-1.433,-1.4821,0;4.2141,2.0311,0;3.7141,1.1651,0;-4.067,-8.0442,0;-4.933,-7.5442,0;13.2404,-4.3349,0;13.7404,-3.4689,0;-1.067,-2.8481,0;-1.933,-2.3481,0;5.0801,1.5311,0;4.5801,.6651,0;-3.567,-7.1782,0;-4.433,-6.6782,0;12.3744,-3.8349,0;12.8744,-2.9689,0;-1.567,-3.7141,0;-2.433,-3.2141,0;5.9462,1.0311,0;5.4462,.1651,0;-3.067,-6.3122,0;-3.933,-5.8122,0;11.5083,-3.3349,0;12.0083,-2.4689,0;-2.933,-4.0801,0;-2.067,-4.5801,0;6.8122,.5311,0;6.3122,-.3349,0;-2.567,-5.4462,0;-3.433,-4.9462,0;10.6423,-2.8349,0;11.1423,-1.9689,0;7.6782,.0311,0;7.1782,-.8349,0;9.7763,-2.3349,0;10.2763,-1.4689,0;8.5442,-.4689,0;8.0442,-1.3349,0;8.9103,-1.8349,0;9.4103,-.9689,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;

Duplicates ChEBI188029

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188029.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188029.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188029.sdf

Formula	C₃₁H₆₀O₅
MW	512.81
InChIKey	PMJWTCJLKHWHHE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	95
Rotat_Bonds	31
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	11.02
logP	8.8359
PSA	72.83
MR	154.863
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.02354
PM7_Total_Energy_ev	-6097.94069
PM7_Electronic_Energy_ev	-63650.83002
PM7_Dipole_Debye	4.57477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.597
PM7_LUMO_Energy_ev	0.927
PM7_COSMO_Area_square_ang	581.92
PM7_COSMO_Volue_cubic_ang	765.55
PM7_Electron_Affinity_ev	-0.927
PM7_Ionization_Energy_ev	10.597
PM7_Energy_Gap_ev	11.524
PM7_Global_Hardness_ev	5.762
PM7_Global_Softness_ev	0.17355085039916696
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-1.4405
PM7_Electrophilicity_ev	2.0285686393613327
OPENEYE_Name	[(1~{S})-1-(dodecanoyloxymethyl)-2-hydroxy-ethyl] hexadecanoate
SMILES	C(=O)(CCCCCCCCCCC)OCC(CO)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO
InChI	1/C31H60O5/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(34)36-29(27-32)28-35-30(33)25-23-21-19-17-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3
InChI_3D	1S/C31H60O5/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(34)36-29(27-32)28-35-30(33)25-23-21-19-17-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1
AuxInfo	1/0/N:4,3,8,7,12,11,16,15,20,19,24,23,26,28,27,25,21,22,17,18,13,14,9,10,5,6,29,30,31,1,2,34,32,33,35,36/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s24;s25;s26s27;;;s29s30;d1;d2;s29;s1s30;s2s31;s3;s3;s3;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;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;/rC:;2.2321,2.5981,0;-5.5,-9.5263,0;15.2224,-4.9019,0;-.5,-.866,0;3.0981,2.0981,0;-5,-8.6603,0;14.3564,-4.4019,0;-1,-1.7321,0;3.9641,1.5981,0;-4.5,-7.7942,0;13.4904,-3.9019,0;-1.5,-2.5981,0;4.8301,1.0981,0;-4,-6.9282,0;12.6244,-3.4019,0;-2,-3.4641,0;5.6962,.5981,0;-3.5,-6.0622,0;11.7583,-2.9019,0;-2.5,-4.3301,0;6.5622,.0981,0;-3,-5.1962,0;10.8923,-2.4019,0;7.4282,-.4019,0;10.0263,-1.9019,0;8.2942,-.9019,0;9.1603,-1.4019,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;15.4724,-4.4689,0;14.9724,-5.3349,0;15.6554,-5.1519,0;-.067,-1.116,0;-.933,-.616,0;3.3481,2.5311,0;2.8481,1.6651,0;-4.567,-8.9103,0;-5.433,-8.4103,0;14.1064,-4.8349,0;14.6064,-3.9689,0;-.567,-1.9821,0;-1.433,-1.4821,0;4.2141,2.0311,0;3.7141,1.1651,0;-4.067,-8.0442,0;-4.933,-7.5442,0;13.2404,-4.3349,0;13.7404,-3.4689,0;-1.067,-2.8481,0;-1.933,-2.3481,0;5.0801,1.5311,0;4.5801,.6651,0;-3.567,-7.1782,0;-4.433,-6.6782,0;12.3744,-3.8349,0;12.8744,-2.9689,0;-1.567,-3.7141,0;-2.433,-3.2141,0;5.9462,1.0311,0;5.4462,.1651,0;-3.067,-6.3122,0;-3.933,-5.8122,0;11.5083,-3.3349,0;12.0083,-2.4689,0;-2.933,-4.0801,0;-2.067,-4.5801,0;6.8122,.5311,0;6.3122,-.3349,0;-2.567,-5.4462,0;-3.433,-4.9462,0;10.6423,-2.8349,0;11.1423,-1.9689,0;7.6782,.0311,0;7.1782,-.8349,0;9.7763,-2.3349,0;10.2763,-1.4689,0;8.5442,-.4689,0;8.0442,-1.3349,0;8.9103,-1.8349,0;9.4103,-.9689,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;
Duplicates	ChEBI188029
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188029.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188029.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188029.sdf