CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181141_s0 (96815)

Formula C₂₄H₄₆O₆

MW 430.62

InChIKey HVUMOYIDDBPOLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 76

Rotat_Bonds 23

Unbranched_Chain 17

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.09

logP 4.2726

PSA 96.22

MR 121.223

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.83182

PM7_Total_Energy_ev -5342.91392

PM7_Electronic_Energy_ev -42002.03645

PM7_Dipole_Debye 2.64382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.195

PM7_LUMO_Energy_ev 1.014

PM7_COSMO_Area_square_ang 544.43

PM7_COSMO_Volue_cubic_ang 585.04

PM7_Electron_Affinity_ev -1.014

PM7_Ionization_Energy_ev 10.195

PM7_Energy_Gap_ev 11.209

PM7_Global_Hardness_ev 5.6045

PM7_Global_Softness_ev 0.1784280488892854

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -1.401125

PM7_Electrophilicity_ev 1.8799795030778839

OPENEYE_Name [(2~{S})-2-[(2~{R},3~{S},4~{R})-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] octadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCC)OCC(C1C(C(CO1)O)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H]1OC[C@H]([C@@H]1O)O)O

InChI 1/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3

InChI_3D 1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21+,23+,24-/m1/s1

AuxInfo 1/0/N:6,8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,7,2,23,3,24,1,4,5,27,29,25,28,30,26/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;s5s23;d1;s2s5;s3;s4;s24;s1s23;s2;s2;s3;s4;s5;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;s27;s28;s29;/rC:4.1918,4.1963,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;12.6761,-10.5351,0;4.6908,3.3298,0;12.177,-9.6686,0;5.1899,2.4632,0;11.6779,-8.802,0;5.689,1.5967,0;11.1788,-7.9355,0;6.1881,.7301,0;10.6798,-7.0689,0;6.6871,-.1365,0;10.1807,-6.2024,0;7.1862,-1.003,0;9.6816,-5.3358,0;7.6853,-1.8696,0;9.1825,-4.4692,0;8.1844,-2.7361,0;8.6835,-3.6027,0;2.6908,3.3319,0;2.1899,2.4664,0;4.6927,5.0618,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.0554,1.9655,0;3.1918,4.1974,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;13.1094,-10.2856,0;12.2428,-10.7847,0;12.9256,-10.9684,0;5.1241,3.5793,0;4.2576,3.0802,0;11.7437,-9.9181,0;12.6103,-9.419,0;5.6232,2.7128,0;4.7566,2.2137,0;11.2446,-9.0516,0;12.1112,-8.5525,0;6.1223,1.8462,0;5.2557,1.3471,0;10.7456,-8.185,0;11.6121,-7.6859,0;6.6213,.9796,0;5.7548,.4806,0;10.2465,-7.3185,0;11.113,-6.8194,0;7.1204,.1131,0;6.2539,-.386,0;9.7474,-6.4519,0;10.614,-5.9528,0;7.6195,-.7535,0;6.7529,-1.2525,0;9.2483,-5.5853,0;10.1149,-5.0863,0;8.1186,-1.62,0;7.252,-2.1191,0;8.7493,-4.7188,0;9.6158,-4.2197,0;8.6177,-2.4866,0;7.7511,-2.9857,0;8.2502,-3.8522,0;9.1167,-3.3531,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.0549,1.4655,0;

Duplicates ChEBI181141_s0;ChEBI183394

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181141_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181141_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181141_s0.sdf

Formula	C₂₄H₄₆O₆
MW	430.62
InChIKey	HVUMOYIDDBPOLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	76
Rotat_Bonds	23
Unbranched_Chain	17
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.09
logP	4.2726
PSA	96.22
MR	121.223
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.83182
PM7_Total_Energy_ev	-5342.91392
PM7_Electronic_Energy_ev	-42002.03645
PM7_Dipole_Debye	2.64382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.195
PM7_LUMO_Energy_ev	1.014
PM7_COSMO_Area_square_ang	544.43
PM7_COSMO_Volue_cubic_ang	585.04
PM7_Electron_Affinity_ev	-1.014
PM7_Ionization_Energy_ev	10.195
PM7_Energy_Gap_ev	11.209
PM7_Global_Hardness_ev	5.6045
PM7_Global_Softness_ev	0.1784280488892854
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-1.401125
PM7_Electrophilicity_ev	1.8799795030778839
OPENEYE_Name	[(2~{S})-2-[(2~{R},3~{S},4~{R})-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] octadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)OCC(C1C(C(CO1)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H]1OC[C@H]([C@@H]1O)O)O
InChI	1/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3
InChI_3D	1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21+,23+,24-/m1/s1
AuxInfo	1/0/N:6,8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,7,2,23,3,24,1,4,5,27,29,25,28,30,26/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;s5s23;d1;s2s5;s3;s4;s24;s1s23;s2;s2;s3;s4;s5;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;s27;s28;s29;/rC:4.1918,4.1963,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;12.6761,-10.5351,0;4.6908,3.3298,0;12.177,-9.6686,0;5.1899,2.4632,0;11.6779,-8.802,0;5.689,1.5967,0;11.1788,-7.9355,0;6.1881,.7301,0;10.6798,-7.0689,0;6.6871,-.1365,0;10.1807,-6.2024,0;7.1862,-1.003,0;9.6816,-5.3358,0;7.6853,-1.8696,0;9.1825,-4.4692,0;8.1844,-2.7361,0;8.6835,-3.6027,0;2.6908,3.3319,0;2.1899,2.4664,0;4.6927,5.0618,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.0554,1.9655,0;3.1918,4.1974,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;13.1094,-10.2856,0;12.2428,-10.7847,0;12.9256,-10.9684,0;5.1241,3.5793,0;4.2576,3.0802,0;11.7437,-9.9181,0;12.6103,-9.419,0;5.6232,2.7128,0;4.7566,2.2137,0;11.2446,-9.0516,0;12.1112,-8.5525,0;6.1223,1.8462,0;5.2557,1.3471,0;10.7456,-8.185,0;11.6121,-7.6859,0;6.6213,.9796,0;5.7548,.4806,0;10.2465,-7.3185,0;11.113,-6.8194,0;7.1204,.1131,0;6.2539,-.386,0;9.7474,-6.4519,0;10.614,-5.9528,0;7.6195,-.7535,0;6.7529,-1.2525,0;9.2483,-5.5853,0;10.1149,-5.0863,0;8.1186,-1.62,0;7.252,-2.1191,0;8.7493,-4.7188,0;9.6158,-4.2197,0;8.6177,-2.4866,0;7.7511,-2.9857,0;8.2502,-3.8522,0;9.1167,-3.3531,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.0549,1.4655,0;
Duplicates	ChEBI181141_s0;ChEBI183394
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181141_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181141_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181141_s0.sdf