CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179106 (95153)

Formula C₃₁H₅₈O₆

MW 526.8

InChIKey XBIYZIDGFSGBTD-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 29

Unbranched_Chain 8

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 10.36

logP 8.4824

PSA 78.9

MR 154.986

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.79281

PM7_Total_Energy_ev -6366.27746

PM7_Electronic_Energy_ev -69818.51411

PM7_Dipole_Debye 3.79643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.652

PM7_LUMO_Energy_ev 0.823

PM7_COSMO_Area_square_ang 563.32

PM7_COSMO_Volue_cubic_ang 777.14

PM7_Electron_Affinity_ev -0.823

PM7_Ionization_Energy_ev 10.652

PM7_Energy_Gap_ev 11.475

PM7_Global_Hardness_ev 5.7375

PM7_Global_Softness_ev 0.17429193899782136

PM7_Chemical_Potential_ev -4.9145

PM7_Electronigativity_ev 4.9145

PM7_Back_Donation_Energy_ev -1.434375

PM7_Electrophilicity_ev 2.104776492374728

OPENEYE_Name [(2~{S})-2,3-di(octanoyloxy)propyl] 10-methylundecanoate

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

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

InChI 1/C31H58O6/c1-5-7-9-13-18-22-29(32)35-25-28(37-31(34)24-20-14-10-8-6-2)26-36-30(33)23-19-16-12-11-15-17-21-27(3)4/h27-28H,5-26H2,1-4H3

InChI_3D 1S/C31H58O6/c1-5-7-9-13-18-22-29(32)35-25-28(37-31(34)24-20-14-10-8-6-2)26-36-30(33)23-19-16-12-11-15-17-21-27(3)4/h27-28H,5-26H2,1-4H3/t28-/m0/s1

AuxInfo 1/0/N:4,5,6,7,11,12,16,17,21,22,24,23,18,20,25,19,26,13,14,15,27,8,9,10,28,29,30,31,1,2,3,32,33,34,35,36,37/E:(3,4)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s20;s19;s23;s24;s25;s26;;;s6s7s27;s28s29;d1;d2;d3;s1s28;s2s29;s3s31;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s31;/rC:;-5,1.7321,0;-1.634,2.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-7,-6.2679,0;-6,-7.2679,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,8.366,0;-1,-1.7321,0;-6,.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.5,-2.5981,0;-6,-.2679,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-6,-1.2679,0;-6,-2.2679,0;-6,-3.2679,0;-6,-4.2679,0;-6,-5.2679,0;-1.5,.866,0;-3.5,.866,0;-6,-6.2679,0;-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;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-7,-5.7679,0;-7,-6.7679,0;-7.5,-6.268,0;-6.5,-7.2679,0;-5.5,-7.2679,0;-6,-7.7679,0;-.933,-.616,0;-.067,-1.116,0;-6.5,1.7321,0;-6,2.2321,0;-1.134,3.366,0;-2.134,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.134,8.366,0;-2.134,8.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.5,.7321,0;-5.5,.7321,0;-1.134,4.366,0;-2.134,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.134,7.366,0;-1.134,7.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-6.5,-.2679,0;-5.5,-.2679,0;-1.134,5.366,0;-2.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.134,6.366,0;-1.134,6.366,0;-6.5,-1.2679,0;-5.5,-1.2679,0;-6.5,-2.2679,0;-5.5,-2.2679,0;-6.5,-3.2679,0;-5.5,-3.2679,0;-6.5,-4.2679,0;-5.5,-4.2679,0;-6.5,-5.2679,0;-5.5,-5.2679,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-5.5,-6.2679,0;-2.5,.366,0;

Duplicates ChEBI179106

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179106.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179106.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179106.sdf

Formula	C₃₁H₅₈O₆
MW	526.8
InChIKey	XBIYZIDGFSGBTD-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	29
Unbranched_Chain	8
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	10.36
logP	8.4824
PSA	78.9
MR	154.986
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.79281
PM7_Total_Energy_ev	-6366.27746
PM7_Electronic_Energy_ev	-69818.51411
PM7_Dipole_Debye	3.79643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.652
PM7_LUMO_Energy_ev	0.823
PM7_COSMO_Area_square_ang	563.32
PM7_COSMO_Volue_cubic_ang	777.14
PM7_Electron_Affinity_ev	-0.823
PM7_Ionization_Energy_ev	10.652
PM7_Energy_Gap_ev	11.475
PM7_Global_Hardness_ev	5.7375
PM7_Global_Softness_ev	0.17429193899782136
PM7_Chemical_Potential_ev	-4.9145
PM7_Electronigativity_ev	4.9145
PM7_Back_Donation_Energy_ev	-1.434375
PM7_Electrophilicity_ev	2.104776492374728
OPENEYE_Name	[(2~{S})-2,3-di(octanoyloxy)propyl] 10-methylundecanoate
SMILES	C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCC(C)C
InChI	1/C31H58O6/c1-5-7-9-13-18-22-29(32)35-25-28(37-31(34)24-20-14-10-8-6-2)26-36-30(33)23-19-16-12-11-15-17-21-27(3)4/h27-28H,5-26H2,1-4H3
InChI_3D	1S/C31H58O6/c1-5-7-9-13-18-22-29(32)35-25-28(37-31(34)24-20-14-10-8-6-2)26-36-30(33)23-19-16-12-11-15-17-21-27(3)4/h27-28H,5-26H2,1-4H3/t28-/m0/s1
AuxInfo	1/0/N:4,5,6,7,11,12,16,17,21,22,24,23,18,20,25,19,26,13,14,15,27,8,9,10,28,29,30,31,1,2,3,32,33,34,35,36,37/E:(3,4)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s20;s19;s23;s24;s25;s26;;;s6s7s27;s28s29;d1;d2;d3;s1s28;s2s29;s3s31;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s31;/rC:;-5,1.7321,0;-1.634,2.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-7,-6.2679,0;-6,-7.2679,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,8.366,0;-1,-1.7321,0;-6,.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.5,-2.5981,0;-6,-.2679,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-6,-1.2679,0;-6,-2.2679,0;-6,-3.2679,0;-6,-4.2679,0;-6,-5.2679,0;-1.5,.866,0;-3.5,.866,0;-6,-6.2679,0;-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;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-7,-5.7679,0;-7,-6.7679,0;-7.5,-6.268,0;-6.5,-7.2679,0;-5.5,-7.2679,0;-6,-7.7679,0;-.933,-.616,0;-.067,-1.116,0;-6.5,1.7321,0;-6,2.2321,0;-1.134,3.366,0;-2.134,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.134,8.366,0;-2.134,8.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.5,.7321,0;-5.5,.7321,0;-1.134,4.366,0;-2.134,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.134,7.366,0;-1.134,7.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-6.5,-.2679,0;-5.5,-.2679,0;-1.134,5.366,0;-2.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.134,6.366,0;-1.134,6.366,0;-6.5,-1.2679,0;-5.5,-1.2679,0;-6.5,-2.2679,0;-5.5,-2.2679,0;-6.5,-3.2679,0;-5.5,-3.2679,0;-6.5,-4.2679,0;-5.5,-4.2679,0;-6.5,-5.2679,0;-5.5,-5.2679,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-5.5,-6.2679,0;-2.5,.366,0;
Duplicates	ChEBI179106
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179106.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179106.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179106.sdf