CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11152_s0 (4796)

Formula C₂₃H₄₄O₅

MW 400.6

InChIKey GNSDEDOVXZDMKM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 23

Unbranched_Chain 9

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 7.07

logP 5.7151

PSA 72.83

MR 116.407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.80601

PM7_Total_Energy_ev -4898.23987

PM7_Electronic_Energy_ev -44258.36363

PM7_Dipole_Debye 4.88642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.612

PM7_LUMO_Energy_ev 0.898

PM7_COSMO_Area_square_ang 466.36

PM7_COSMO_Volue_cubic_ang 570.98

PM7_Electron_Affinity_ev -0.898

PM7_Ionization_Energy_ev 10.612

PM7_Energy_Gap_ev 11.51

PM7_Global_Hardness_ev 5.755

PM7_Global_Softness_ev 0.1737619461337967

PM7_Chemical_Potential_ev -4.857

PM7_Electronigativity_ev 4.857

PM7_Back_Donation_Energy_ev -1.43875

PM7_Electrophilicity_ev 2.049561164205039

OPENEYE_Name [(2~{S})-2-decanoyloxy-3-hydroxy-propyl] decanoate

SMILES C(=O)(CCCCCCCCC)OCC(CO)OC(=O)CCCCCCCCC

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

InChI 1/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3

InChI_3D 1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1

AuxInfo 1/0/N:3,4,7,8,11,12,15,16,19,20,17,18,13,14,9,10,5,6,21,22,23,1,2,26,24,25,27,28/rA:72cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16s18;;;s21s22;d1;d2;s21;s1s22;s2s23;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;s26;/rC:;2.2321,2.5981,0;-4.5,-7.7942,0;10.0263,-1.9019,0;-.5,-.866,0;3.0981,2.0981,0;-4,-6.9282,0;9.1603,-1.4019,0;-1,-1.7321,0;3.9641,1.5981,0;-3.5,-6.0622,0;8.2942,-.9019,0;-1.5,-2.5981,0;4.8301,1.0981,0;-3,-5.1962,0;7.4282,-.4019,0;-2,-3.4641,0;5.6962,.5981,0;-2.5,-4.3301,0;6.5622,.0981,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;10.2763,-1.4689,0;9.7763,-2.3349,0;10.4593,-2.1519,0;-.067,-1.116,0;-.933,-.616,0;3.3481,2.5311,0;2.8481,1.6651,0;-4.433,-6.6782,0;-3.567,-7.1782,0;8.9103,-1.8349,0;9.4103,-.9689,0;-.567,-1.9821,0;-1.433,-1.4821,0;4.2141,2.0311,0;3.7141,1.1651,0;-3.933,-5.8122,0;-3.067,-6.3122,0;8.0442,-1.3349,0;8.5442,-.4689,0;-1.933,-2.3481,0;-1.067,-2.8481,0;5.0801,1.5311,0;4.5801,.6651,0;-3.433,-4.9462,0;-2.567,-5.4462,0;7.1782,-.8349,0;7.6782,.0311,0;-1.567,-3.7141,0;-2.433,-3.2141,0;5.9462,1.0311,0;5.4462,.1651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;6.3122,-.3349,0;6.8122,.5311,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;

Duplicates ChEBI11152_s0;ChEBI18155;ChEBI49181

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11152_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11152_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11152_s0.sdf

Formula	C₂₃H₄₄O₅
MW	400.6
InChIKey	GNSDEDOVXZDMKM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	23
Unbranched_Chain	9
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	7.07
logP	5.7151
PSA	72.83
MR	116.407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.80601
PM7_Total_Energy_ev	-4898.23987
PM7_Electronic_Energy_ev	-44258.36363
PM7_Dipole_Debye	4.88642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.612
PM7_LUMO_Energy_ev	0.898
PM7_COSMO_Area_square_ang	466.36
PM7_COSMO_Volue_cubic_ang	570.98
PM7_Electron_Affinity_ev	-0.898
PM7_Ionization_Energy_ev	10.612
PM7_Energy_Gap_ev	11.51
PM7_Global_Hardness_ev	5.755
PM7_Global_Softness_ev	0.1737619461337967
PM7_Chemical_Potential_ev	-4.857
PM7_Electronigativity_ev	4.857
PM7_Back_Donation_Energy_ev	-1.43875
PM7_Electrophilicity_ev	2.049561164205039
OPENEYE_Name	[(2~{S})-2-decanoyloxy-3-hydroxy-propyl] decanoate
SMILES	C(=O)(CCCCCCCCC)OCC(CO)OC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC)CO
InChI	1/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3
InChI_3D	1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1
AuxInfo	1/0/N:3,4,7,8,11,12,15,16,19,20,17,18,13,14,9,10,5,6,21,22,23,1,2,26,24,25,27,28/rA:72cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16s18;;;s21s22;d1;d2;s21;s1s22;s2s23;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;s26;/rC:;2.2321,2.5981,0;-4.5,-7.7942,0;10.0263,-1.9019,0;-.5,-.866,0;3.0981,2.0981,0;-4,-6.9282,0;9.1603,-1.4019,0;-1,-1.7321,0;3.9641,1.5981,0;-3.5,-6.0622,0;8.2942,-.9019,0;-1.5,-2.5981,0;4.8301,1.0981,0;-3,-5.1962,0;7.4282,-.4019,0;-2,-3.4641,0;5.6962,.5981,0;-2.5,-4.3301,0;6.5622,.0981,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;10.2763,-1.4689,0;9.7763,-2.3349,0;10.4593,-2.1519,0;-.067,-1.116,0;-.933,-.616,0;3.3481,2.5311,0;2.8481,1.6651,0;-4.433,-6.6782,0;-3.567,-7.1782,0;8.9103,-1.8349,0;9.4103,-.9689,0;-.567,-1.9821,0;-1.433,-1.4821,0;4.2141,2.0311,0;3.7141,1.1651,0;-3.933,-5.8122,0;-3.067,-6.3122,0;8.0442,-1.3349,0;8.5442,-.4689,0;-1.933,-2.3481,0;-1.067,-2.8481,0;5.0801,1.5311,0;4.5801,.6651,0;-3.433,-4.9462,0;-2.567,-5.4462,0;7.1782,-.8349,0;7.6782,.0311,0;-1.567,-3.7141,0;-2.433,-3.2141,0;5.9462,1.0311,0;5.4462,.1651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;6.3122,-.3349,0;6.8122,.5311,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;
Duplicates	ChEBI11152_s0;ChEBI18155;ChEBI49181
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11152_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11152_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11152_s0.sdf