CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187457 (101879)

Formula C₃₁H₆₀O₅

MW 512.81

InChIKey JADYBWICRJWGBW-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 13

Chiral_Centers 0

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 -357.7058

PM7_Total_Energy_ev -6098.05416

PM7_Electronic_Energy_ev -62644.01443

PM7_Dipole_Debye 1.48435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.638

PM7_LUMO_Energy_ev 0.712

PM7_COSMO_Area_square_ang 591.56

PM7_COSMO_Volue_cubic_ang 760.98

PM7_Electron_Affinity_ev -0.712

PM7_Ionization_Energy_ev 10.638

PM7_Energy_Gap_ev 11.35

PM7_Global_Hardness_ev 5.675

PM7_Global_Softness_ev 0.1762114537444934

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -1.41875

PM7_Electrophilicity_ev 2.1701646696035244

OPENEYE_Name (2-hydroxy-3-tetradecanoyloxy-propyl) tetradecanoate

SMILES C(=O)(CCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)O

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

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

AuxInfo 1/0/N:3,4,7,8,11,12,15,16,19,20,23,24,27,28,25,26,21,22,17,18,13,14,9,10,5,6,29,30,31,1,2,34,32,33,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(30,31)(33,34)(35,36)/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24s26;;;s29s30;d1;d2;s31;s1s29;s2s30;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:;-5,1.7321,0;-6.5,-11.2583,0;-18,1.7321,0;-.5,-.866,0;-6,1.7321,0;-6,-10.3923,0;-17,1.7321,0;-1,-1.7321,0;-7,1.7321,0;-5.5,-9.5263,0;-16,1.7321,0;-1.5,-2.5981,0;-8,1.7321,0;-5,-8.6603,0;-15,1.7321,0;-2,-3.4641,0;-9,1.7321,0;-4.5,-7.7942,0;-14,1.7321,0;-2.5,-4.3301,0;-10,1.7321,0;-4,-6.9282,0;-13,1.7321,0;-3,-5.1962,0;-11,1.7321,0;-3.5,-6.0622,0;-12,1.7321,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-2.5,1.866,0;-.5,.866,0;-4.5,.866,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-18,1.2321,0;-18,2.2321,0;-18.5,1.7321,0;-.933,-.616,0;-.067,-1.116,0;-6,1.2321,0;-6,2.2321,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-17,2.2321,0;-17,1.2321,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7,1.2321,0;-7,2.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-16,2.2321,0;-16,1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-8,1.2321,0;-8,2.2321,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-15,2.2321,0;-15,1.2321,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9,1.2321,0;-9,2.2321,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-14,2.2321,0;-14,1.2321,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-10,1.2321,0;-10,2.2321,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-13,2.2321,0;-13,1.2321,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-11,1.2321,0;-11,2.2321,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-12,2.2321,0;-12,1.2321,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-2.067,2.116,0;

Duplicates ChEBI187457

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187457.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187457.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187457.sdf

Formula	C₃₁H₆₀O₅
MW	512.81
InChIKey	JADYBWICRJWGBW-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	13
Chiral_Centers	0
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	-357.7058
PM7_Total_Energy_ev	-6098.05416
PM7_Electronic_Energy_ev	-62644.01443
PM7_Dipole_Debye	1.48435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.638
PM7_LUMO_Energy_ev	0.712
PM7_COSMO_Area_square_ang	591.56
PM7_COSMO_Volue_cubic_ang	760.98
PM7_Electron_Affinity_ev	-0.712
PM7_Ionization_Energy_ev	10.638
PM7_Energy_Gap_ev	11.35
PM7_Global_Hardness_ev	5.675
PM7_Global_Softness_ev	0.1762114537444934
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-1.41875
PM7_Electrophilicity_ev	2.1701646696035244
OPENEYE_Name	(2-hydroxy-3-tetradecanoyloxy-propyl) tetradecanoate
SMILES	C(=O)(CCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)O
InChI	1/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-27-29(32)28-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3
InChI_3D	1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-27-29(32)28-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3
AuxInfo	1/0/N:3,4,7,8,11,12,15,16,19,20,23,24,27,28,25,26,21,22,17,18,13,14,9,10,5,6,29,30,31,1,2,34,32,33,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(30,31)(33,34)(35,36)/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24s26;;;s29s30;d1;d2;s31;s1s29;s2s30;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:;-5,1.7321,0;-6.5,-11.2583,0;-18,1.7321,0;-.5,-.866,0;-6,1.7321,0;-6,-10.3923,0;-17,1.7321,0;-1,-1.7321,0;-7,1.7321,0;-5.5,-9.5263,0;-16,1.7321,0;-1.5,-2.5981,0;-8,1.7321,0;-5,-8.6603,0;-15,1.7321,0;-2,-3.4641,0;-9,1.7321,0;-4.5,-7.7942,0;-14,1.7321,0;-2.5,-4.3301,0;-10,1.7321,0;-4,-6.9282,0;-13,1.7321,0;-3,-5.1962,0;-11,1.7321,0;-3.5,-6.0622,0;-12,1.7321,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-2.5,1.866,0;-.5,.866,0;-4.5,.866,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-18,1.2321,0;-18,2.2321,0;-18.5,1.7321,0;-.933,-.616,0;-.067,-1.116,0;-6,1.2321,0;-6,2.2321,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-17,2.2321,0;-17,1.2321,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7,1.2321,0;-7,2.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-16,2.2321,0;-16,1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-8,1.2321,0;-8,2.2321,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-15,2.2321,0;-15,1.2321,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9,1.2321,0;-9,2.2321,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-14,2.2321,0;-14,1.2321,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-10,1.2321,0;-10,2.2321,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-13,2.2321,0;-13,1.2321,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-11,1.2321,0;-11,2.2321,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-12,2.2321,0;-12,1.2321,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-2.067,2.116,0;
Duplicates	ChEBI187457
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187457.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187457.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187457.sdf