CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180824 (96607)

Formula C₂₇H₅₂O₅

MW 456.7

InChIKey QUBGZERCQQANTH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 83

Rotat_Bonds 27

Unbranched_Chain 13

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 1

XLogP3 0

XLogP 9.04

logP 7.2755

PSA 72.83

MR 135.635

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.2929

PM7_Total_Energy_ev -5498.20408

PM7_Electronic_Energy_ev -52535.90354

PM7_Dipole_Debye 1.92128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.792

PM7_LUMO_Energy_ev 0.769

PM7_COSMO_Area_square_ang 543.06

PM7_COSMO_Volue_cubic_ang 677.53

PM7_Electron_Affinity_ev -0.769

PM7_Ionization_Energy_ev 10.792

PM7_Energy_Gap_ev 11.561

PM7_Global_Hardness_ev 5.7805

PM7_Global_Softness_ev 0.17299541562148604

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -1.445125

PM7_Electrophilicity_ev 2.172401370988669

OPENEYE_Name [(2~{R})-3-decanoyloxy-2-hydroxy-propyl] tetradecanoate

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

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

InChI 1/C27H52O5/c1-3-5-7-9-11-12-13-14-16-18-20-22-27(30)32-24-25(28)23-31-26(29)21-19-17-15-10-8-6-4-2/h25,28H,3-24H2,1-2H3

InChI_3D 1S/C27H52O5/c1-3-5-7-9-11-12-13-14-16-18-20-22-27(30)32-24-25(28)23-31-26(29)21-19-17-15-10-8-6-4-2/h25,28H,3-24H2,1-2H3/t25-/m1/s1

AuxInfo 1/0/N:4,3,8,7,12,11,16,15,20,19,22,24,23,21,17,18,13,14,9,10,5,6,25,26,27,1,2,30,28,29,31,32/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s18;s20;s21;s22s23;;;s25s26;d1;d2;s27;s1s25;s2s26;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;s30;/rC:;-5,1.7321,0;-4.5,-7.7942,0;-18,1.7321,0;-.5,-.866,0;-6,1.7321,0;-4,-6.9282,0;-17,1.7321,0;-1,-1.7321,0;-7,1.7321,0;-3.5,-6.0622,0;-16,1.7321,0;-1.5,-2.5981,0;-8,1.7321,0;-3,-5.1962,0;-15,1.7321,0;-2,-3.4641,0;-9,1.7321,0;-2.5,-4.3301,0;-14,1.7321,0;-10,1.7321,0;-13,1.7321,0;-11,1.7321,0;-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;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-18,1.2321,0;-18,2.2321,0;-18.5,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-6,1.2321,0;-6,2.2321,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-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;-3.933,-5.8122,0;-3.067,-6.3122,0;-16,2.2321,0;-16,1.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,1.2321,0;-8,2.2321,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-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;-2.933,-4.0801,0;-2.067,-4.5801,0;-14,2.2321,0;-14,1.2321,0;-10,1.2321,0;-10,2.2321,0;-13,2.2321,0;-13,1.2321,0;-11,1.2321,0;-11,2.2321,0;-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 ChEBI180824

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180824.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180824.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180824.sdf

Formula	C₂₇H₅₂O₅
MW	456.7
InChIKey	QUBGZERCQQANTH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	83
Rotat_Bonds	27
Unbranched_Chain	13
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	1
XLogP3	0
XLogP	9.04
logP	7.2755
PSA	72.83
MR	135.635
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.2929
PM7_Total_Energy_ev	-5498.20408
PM7_Electronic_Energy_ev	-52535.90354
PM7_Dipole_Debye	1.92128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.792
PM7_LUMO_Energy_ev	0.769
PM7_COSMO_Area_square_ang	543.06
PM7_COSMO_Volue_cubic_ang	677.53
PM7_Electron_Affinity_ev	-0.769
PM7_Ionization_Energy_ev	10.792
PM7_Energy_Gap_ev	11.561
PM7_Global_Hardness_ev	5.7805
PM7_Global_Softness_ev	0.17299541562148604
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-1.445125
PM7_Electrophilicity_ev	2.172401370988669
OPENEYE_Name	[(2~{R})-3-decanoyloxy-2-hydroxy-propyl] tetradecanoate
SMILES	C(=O)(CCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC)O
InChI	1/C27H52O5/c1-3-5-7-9-11-12-13-14-16-18-20-22-27(30)32-24-25(28)23-31-26(29)21-19-17-15-10-8-6-4-2/h25,28H,3-24H2,1-2H3
InChI_3D	1S/C27H52O5/c1-3-5-7-9-11-12-13-14-16-18-20-22-27(30)32-24-25(28)23-31-26(29)21-19-17-15-10-8-6-4-2/h25,28H,3-24H2,1-2H3/t25-/m1/s1
AuxInfo	1/0/N:4,3,8,7,12,11,16,15,20,19,22,24,23,21,17,18,13,14,9,10,5,6,25,26,27,1,2,30,28,29,31,32/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s18;s20;s21;s22s23;;;s25s26;d1;d2;s27;s1s25;s2s26;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;s30;/rC:;-5,1.7321,0;-4.5,-7.7942,0;-18,1.7321,0;-.5,-.866,0;-6,1.7321,0;-4,-6.9282,0;-17,1.7321,0;-1,-1.7321,0;-7,1.7321,0;-3.5,-6.0622,0;-16,1.7321,0;-1.5,-2.5981,0;-8,1.7321,0;-3,-5.1962,0;-15,1.7321,0;-2,-3.4641,0;-9,1.7321,0;-2.5,-4.3301,0;-14,1.7321,0;-10,1.7321,0;-13,1.7321,0;-11,1.7321,0;-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;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-18,1.2321,0;-18,2.2321,0;-18.5,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-6,1.2321,0;-6,2.2321,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-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;-3.933,-5.8122,0;-3.067,-6.3122,0;-16,2.2321,0;-16,1.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,1.2321,0;-8,2.2321,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-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;-2.933,-4.0801,0;-2.067,-4.5801,0;-14,2.2321,0;-14,1.2321,0;-10,1.2321,0;-10,2.2321,0;-13,2.2321,0;-13,1.2321,0;-11,1.2321,0;-11,2.2321,0;-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	ChEBI180824
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180824.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180824.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180824.sdf