CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179107 (95154)

Formula C₃₁H₅₈O₆

MW 526.8

InChIKey KHOXIGZKRZJQTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 94

Rotat_Bonds 30

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 10.6

logP 8.6265

PSA 78.9

MR 154.986

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.21371

PM7_Total_Energy_ev -6366.38296

PM7_Electronic_Energy_ev -69112.379

PM7_Dipole_Debye 5.66207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.716

PM7_LUMO_Energy_ev 0.884

PM7_COSMO_Area_square_ang 578.16

PM7_COSMO_Volue_cubic_ang 772.23

PM7_Electron_Affinity_ev -0.884

PM7_Ionization_Energy_ev 10.716

PM7_Energy_Gap_ev 11.6

PM7_Global_Hardness_ev 5.8

PM7_Global_Softness_ev 0.1724137931034483

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.45

PM7_Electrophilicity_ev 2.0833668965517242

OPENEYE_Name [(2~{R})-2-decanoyloxy-3-octanoyloxy-propyl] decanoate

SMILES C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCC

InChI 1/C31H58O6/c1-4-7-10-13-15-18-21-24-30(33)36-27-28(26-35-29(32)23-20-17-12-9-6-3)37-31(34)25-22-19-16-14-11-8-5-2/h28H,4-27H2,1-3H3

InChI_3D 1S/C31H58O6/c1-4-7-10-13-15-18-21-24-30(33)36-27-28(26-35-29(32)23-20-17-12-9-6-3)37-31(34)25-22-19-16-14-11-8-5-2/h28H,4-27H2,1-3H3/t28-/m1/s1

AuxInfo 1/0/N:5,6,4,11,12,10,17,18,16,23,24,22,27,28,25,26,19,20,21,13,14,15,7,8,9,29,30,31,1,2,3,32,33,34,35,36,37/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s19;s17;s18;s20;s21;s23s25;s24s26;;;s29s30;d1;d2;d3;s1s29;s2s30;s3s31;s4;s4;s4;s5;s5;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:;-5,1.7321,0;-1.634,2.366,0;-3.5,-6.0622,0;-14,1.732,0;-1.634,11.366,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-3,-5.1962,0;-13,1.732,0;-1.634,10.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-12,1.732,0;-1.634,9.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-2,-3.4641,0;-11,1.732,0;-1.634,8.366,0;-9,1.7321,0;-1.634,6.366,0;-10,1.7321,0;-1.634,7.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-14,2.232,0;-14,1.232,0;-14.5,1.732,0;-1.134,11.366,0;-2.134,11.366,0;-1.634,11.866,0;-.933,-.616,0;-.067,-1.116,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-13,1.232,0;-13,2.232,0;-2.134,10.366,0;-1.134,10.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,2.2321,0;-7,1.2321,0;-1.134,4.366,0;-2.134,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-12,1.232,0;-12,2.232,0;-2.134,9.366,0;-1.134,9.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-1.134,5.366,0;-2.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-11,1.232,0;-11,2.232,0;-2.134,8.366,0;-1.134,8.366,0;-9,2.2321,0;-9,1.2321,0;-1.134,6.366,0;-2.134,6.366,0;-10,1.2321,0;-10,2.232,0;-2.134,7.366,0;-1.134,7.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;

Duplicates ChEBI179107;ChEBI179108

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179107.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179107.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179107.sdf

Formula	C₃₁H₅₈O₆
MW	526.8
InChIKey	KHOXIGZKRZJQTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	94
Rotat_Bonds	30
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	10.6
logP	8.6265
PSA	78.9
MR	154.986
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.21371
PM7_Total_Energy_ev	-6366.38296
PM7_Electronic_Energy_ev	-69112.379
PM7_Dipole_Debye	5.66207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.716
PM7_LUMO_Energy_ev	0.884
PM7_COSMO_Area_square_ang	578.16
PM7_COSMO_Volue_cubic_ang	772.23
PM7_Electron_Affinity_ev	-0.884
PM7_Ionization_Energy_ev	10.716
PM7_Energy_Gap_ev	11.6
PM7_Global_Hardness_ev	5.8
PM7_Global_Softness_ev	0.1724137931034483
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.45
PM7_Electrophilicity_ev	2.0833668965517242
OPENEYE_Name	[(2~{R})-2-decanoyloxy-3-octanoyloxy-propyl] decanoate
SMILES	C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCC
InChI	1/C31H58O6/c1-4-7-10-13-15-18-21-24-30(33)36-27-28(26-35-29(32)23-20-17-12-9-6-3)37-31(34)25-22-19-16-14-11-8-5-2/h28H,4-27H2,1-3H3
InChI_3D	1S/C31H58O6/c1-4-7-10-13-15-18-21-24-30(33)36-27-28(26-35-29(32)23-20-17-12-9-6-3)37-31(34)25-22-19-16-14-11-8-5-2/h28H,4-27H2,1-3H3/t28-/m1/s1
AuxInfo	1/0/N:5,6,4,11,12,10,17,18,16,23,24,22,27,28,25,26,19,20,21,13,14,15,7,8,9,29,30,31,1,2,3,32,33,34,35,36,37/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s19;s17;s18;s20;s21;s23s25;s24s26;;;s29s30;d1;d2;d3;s1s29;s2s30;s3s31;s4;s4;s4;s5;s5;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;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:;-5,1.7321,0;-1.634,2.366,0;-3.5,-6.0622,0;-14,1.732,0;-1.634,11.366,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-3,-5.1962,0;-13,1.732,0;-1.634,10.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-12,1.732,0;-1.634,9.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-2,-3.4641,0;-11,1.732,0;-1.634,8.366,0;-9,1.7321,0;-1.634,6.366,0;-10,1.7321,0;-1.634,7.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-14,2.232,0;-14,1.232,0;-14.5,1.732,0;-1.134,11.366,0;-2.134,11.366,0;-1.634,11.866,0;-.933,-.616,0;-.067,-1.116,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-13,1.232,0;-13,2.232,0;-2.134,10.366,0;-1.134,10.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,2.2321,0;-7,1.2321,0;-1.134,4.366,0;-2.134,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-12,1.232,0;-12,2.232,0;-2.134,9.366,0;-1.134,9.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-1.134,5.366,0;-2.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-11,1.232,0;-11,2.232,0;-2.134,8.366,0;-1.134,8.366,0;-9,2.2321,0;-9,1.2321,0;-1.134,6.366,0;-2.134,6.366,0;-10,1.2321,0;-10,2.232,0;-2.134,7.366,0;-1.134,7.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;
Duplicates	ChEBI179107;ChEBI179108
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179107.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179107.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179107.sdf