CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182209_s0 (97426)

Formula C₁₄H₂₂O₅

MW 270.32

InChIKey JQHCHMRMIDGIBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 1.2102

PSA 90.9

MR 72.9056

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.67986

PM7_Total_Energy_ev -3493.52713

PM7_Electronic_Energy_ev -24091.3261

PM7_Dipole_Debye 4.69823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.549

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 301.15

PM7_COSMO_Volue_cubic_ang 337.2

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 9.549

PM7_Energy_Gap_ev 8.752

PM7_Global_Hardness_ev 4.376

PM7_Global_Softness_ev 0.22851919561243145

PM7_Chemical_Potential_ev -5.173

PM7_Electronigativity_ev 5.173

PM7_Back_Donation_Energy_ev -1.094

PM7_Electrophilicity_ev 3.0575787248628883

OPENEYE_Name 6-[(2~{S},3~{R},4~{R})-2,4-dihydroxy-3,5-dimethyl-hexyl]-4-hydroxy-3-methyl-pyran-2-one

SMILES c1c(c(c(=O)oc1CC(C(C)C(C(C)C)O)O)C)O

Canonical_SMILES O[C@H]([C@H]([C@@H](C(C)C)O)C)Cc1cc(O)c(c(=O)o1)C

InChI 1/C14H22O5/c1-7(2)13(17)8(3)11(15)5-10-6-12(16)9(4)14(18)19-10/h6-8,11,13,15-17H,5H2,1-4H3

InChI_3D 1S/C14H22O5/c1-7(2)13(17)8(3)11(15)5-10-6-12(16)9(4)14(18)19-10/h6-8,11,13,15-17H,5H2,1-4H3/t8-,11+,13-/m1/s1

AuxInfo 1/0/N:7,8,9,6,10,1,11,12,2,4,13,3,14,5,18,17,19,15,16/E:(1,2)/rA:41cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;s2;;;;s4;s7s8;s9;s10s12;s11s12;d5;s4s5;s3;s13;s14;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;-4.7075,4.8574,0;-6.0725,4.4874,0;-2.9725,3.8625,0;-1.735,2.0001,0;-5.205,3.9899,0;-3.47,2.995,0;-2.6025,2.4976,0;-4.3375,3.4925,0;1.735,2.0001,0;0,2.0104,0;0,-1,0;-3.0999,1.6301,0;-4.8349,2.625,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-5.1413,5.1061,0;-4.2738,4.6087,0;-4.4588,5.2912,0;-6.3212,4.0536,0;-5.8238,4.9211,0;-6.5062,4.7361,0;-3.4063,4.1112,0;-2.5388,3.6138,0;-2.7238,4.2963,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-5.4537,3.5562,0;-3.7187,2.5613,0;-2.3538,2.9313,0;-4.0888,3.9262,0;.433,-1.25,0;-2.8487,1.1978,0;-5.3349,2.6235,0;

Duplicates ChEBI182209_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182209_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182209_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182209_s0.sdf

Formula	C₁₄H₂₂O₅
MW	270.32
InChIKey	JQHCHMRMIDGIBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	1.2102
PSA	90.9
MR	72.9056
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.67986
PM7_Total_Energy_ev	-3493.52713
PM7_Electronic_Energy_ev	-24091.3261
PM7_Dipole_Debye	4.69823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.549
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	301.15
PM7_COSMO_Volue_cubic_ang	337.2
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	9.549
PM7_Energy_Gap_ev	8.752
PM7_Global_Hardness_ev	4.376
PM7_Global_Softness_ev	0.22851919561243145
PM7_Chemical_Potential_ev	-5.173
PM7_Electronigativity_ev	5.173
PM7_Back_Donation_Energy_ev	-1.094
PM7_Electrophilicity_ev	3.0575787248628883
OPENEYE_Name	6-[(2~{S},3~{R},4~{R})-2,4-dihydroxy-3,5-dimethyl-hexyl]-4-hydroxy-3-methyl-pyran-2-one
SMILES	c1c(c(c(=O)oc1CC(C(C)C(C(C)C)O)O)C)O
Canonical_SMILES	O[C@H]([C@H]([C@@H](C(C)C)O)C)Cc1cc(O)c(c(=O)o1)C
InChI	1/C14H22O5/c1-7(2)13(17)8(3)11(15)5-10-6-12(16)9(4)14(18)19-10/h6-8,11,13,15-17H,5H2,1-4H3
InChI_3D	1S/C14H22O5/c1-7(2)13(17)8(3)11(15)5-10-6-12(16)9(4)14(18)19-10/h6-8,11,13,15-17H,5H2,1-4H3/t8-,11+,13-/m1/s1
AuxInfo	1/0/N:7,8,9,6,10,1,11,12,2,4,13,3,14,5,18,17,19,15,16/E:(1,2)/rA:41cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;s2;;;;s4;s7s8;s9;s10s12;s11s12;d5;s4s5;s3;s13;s14;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;-4.7075,4.8574,0;-6.0725,4.4874,0;-2.9725,3.8625,0;-1.735,2.0001,0;-5.205,3.9899,0;-3.47,2.995,0;-2.6025,2.4976,0;-4.3375,3.4925,0;1.735,2.0001,0;0,2.0104,0;0,-1,0;-3.0999,1.6301,0;-4.8349,2.625,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-5.1413,5.1061,0;-4.2738,4.6087,0;-4.4588,5.2912,0;-6.3212,4.0536,0;-5.8238,4.9211,0;-6.5062,4.7361,0;-3.4063,4.1112,0;-2.5388,3.6138,0;-2.7238,4.2963,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-5.4537,3.5562,0;-3.7187,2.5613,0;-2.3538,2.9313,0;-4.0888,3.9262,0;.433,-1.25,0;-2.8487,1.1978,0;-5.3349,2.6235,0;
Duplicates	ChEBI182209_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182209_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182209_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182209_s0.sdf