CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188646_s0 (102955)

Formula C₂₁H₄₀O₅

MW 372.54

InChIKey KRHZSXCZZKOXLQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 7

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 6.01

logP 4.9333

PSA 72.83

MR 106.831

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.57676

PM7_Total_Energy_ev -4598.6342

PM7_Electronic_Energy_ev -40679.51062

PM7_Dipole_Debye 3.57137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.58

PM7_LUMO_Energy_ev 1.03

PM7_COSMO_Area_square_ang 425.14

PM7_COSMO_Volue_cubic_ang 529.72

PM7_Electron_Affinity_ev -1.03

PM7_Ionization_Energy_ev 10.58

PM7_Energy_Gap_ev 11.61

PM7_Global_Hardness_ev 5.805

PM7_Global_Softness_ev 0.17226528854435832

PM7_Chemical_Potential_ev -4.775

PM7_Electronigativity_ev 4.775

PM7_Back_Donation_Energy_ev -1.45125

PM7_Electrophilicity_ev 1.9638781223083548

OPENEYE_Name [(2~{R})-3-hydroxy-3-methyl-2-octanoyloxy-butyl] octanoate

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

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

InChI 1/C21H40O5/c1-5-7-9-11-13-15-19(22)25-17-18(21(3,4)24)26-20(23)16-14-12-10-8-6-2/h18,24H,5-17H2,1-4H3

InChI_3D 1S/C21H40O5/c1-5-7-9-11-13-15-19(22)25-17-18(21(3,4)24)26-20(23)16-14-12-10-8-6-2/h18,24H,5-17H2,1-4H3/t18-/m1/s1

AuxInfo 1/0/N:3,4,5,6,9,10,13,14,17,18,15,16,11,12,7,8,19,20,1,2,21,22,23,24,25,26/E:(3,4)/rA:66cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s19;s5s6s20;d1;d2;s21;s1s19;s2s20;s3;s3;s3;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;s24;/rC:;-1.634,2.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-3.5,1.866,0;-4.5,.866,0;-.5,-.866,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,8.366,0;-1,-1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-1.5,.866,0;-2.5,.866,0;-3.5,.866,0;1,0,0;-.7679,1.866,0;-3.5,-.134,0;-.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;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-.933,-.616,0;-.067,-1.116,0;-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;-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;-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;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;-3.933,-.384,0;

Duplicates ChEBI188646_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188646_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188646_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188646_s0.sdf

Formula	C₂₁H₄₀O₅
MW	372.54
InChIKey	KRHZSXCZZKOXLQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	7
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	6.01
logP	4.9333
PSA	72.83
MR	106.831
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.57676
PM7_Total_Energy_ev	-4598.6342
PM7_Electronic_Energy_ev	-40679.51062
PM7_Dipole_Debye	3.57137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.58
PM7_LUMO_Energy_ev	1.03
PM7_COSMO_Area_square_ang	425.14
PM7_COSMO_Volue_cubic_ang	529.72
PM7_Electron_Affinity_ev	-1.03
PM7_Ionization_Energy_ev	10.58
PM7_Energy_Gap_ev	11.61
PM7_Global_Hardness_ev	5.805
PM7_Global_Softness_ev	0.17226528854435832
PM7_Chemical_Potential_ev	-4.775
PM7_Electronigativity_ev	4.775
PM7_Back_Donation_Energy_ev	-1.45125
PM7_Electrophilicity_ev	1.9638781223083548
OPENEYE_Name	[(2~{R})-3-hydroxy-3-methyl-2-octanoyloxy-butyl] octanoate
SMILES	C(=O)(CCCCCCC)OCC(C(C)(C)O)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)OC[C@H](C(O)(C)C)OC(=O)CCCCCCC
InChI	1/C21H40O5/c1-5-7-9-11-13-15-19(22)25-17-18(21(3,4)24)26-20(23)16-14-12-10-8-6-2/h18,24H,5-17H2,1-4H3
InChI_3D	1S/C21H40O5/c1-5-7-9-11-13-15-19(22)25-17-18(21(3,4)24)26-20(23)16-14-12-10-8-6-2/h18,24H,5-17H2,1-4H3/t18-/m1/s1
AuxInfo	1/0/N:3,4,5,6,9,10,13,14,17,18,15,16,11,12,7,8,19,20,1,2,21,22,23,24,25,26/E:(3,4)/rA:66cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s19;s5s6s20;d1;d2;s21;s1s19;s2s20;s3;s3;s3;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;s24;/rC:;-1.634,2.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-3.5,1.866,0;-4.5,.866,0;-.5,-.866,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,8.366,0;-1,-1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-1.5,.866,0;-2.5,.866,0;-3.5,.866,0;1,0,0;-.7679,1.866,0;-3.5,-.134,0;-.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;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-.933,-.616,0;-.067,-1.116,0;-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;-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;-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;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;-3.933,-.384,0;
Duplicates	ChEBI188646_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188646_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188646_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188646_s0.sdf