CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09117 (8761)

Formula C₆H₁₂O₃

MW 132.16

InChIKey SQYNKIJPMDEDEG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 1.0878

PSA 27.69

MR 32.097

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.93146

PM7_Total_Energy_ev -1785.20803

PM7_Electronic_Energy_ev -8841.54185

PM7_Dipole_Debye 2.3598

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -10.231

PM7_LUMO_Energy_ev 1.972

PM7_COSMO_Area_square_ang 169.67

PM7_COSMO_Volue_cubic_ang 162.88

PM7_Electron_Affinity_ev -1.972

PM7_Ionization_Energy_ev 10.231

PM7_Energy_Gap_ev 12.203

PM7_Global_Hardness_ev 6.1015

PM7_Global_Softness_ev 0.1638941243956404

PM7_Chemical_Potential_ev -4.1295

PM7_Electronigativity_ev 4.1295

PM7_Back_Donation_Energy_ev -1.525375

PM7_Electrophilicity_ev 1.397424424321888

OPENEYE_Name 2,4,6-trimethyl-1,3,5-trioxane

SMILES C1(OC(OC(O1)C)C)C

Canonical_SMILES C[C@@H]1O[C@H](C)O[C@@H](O1)C

InChI 1/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3

InChI_3D 1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3/t4-,5+,6-

AuxInfo 1/0/N:4,5,6,1,2,3,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)/rA:21nCCCCCCOOOHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;-.8675,1.5027,0;.8675,1.5027,0;.642,-.7667,0;-1.852,1.3271,0;1.4725,3.1448,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;.2587,-1.0877,0;.9631,-1.15,0;1.0254,-.4456,0;-1.9398,1.8193,0;-1.7642,.8349,0;-2.3442,1.2393,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;

Duplicates DB09117

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09117.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09117.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09117.sdf

Formula	C₆H₁₂O₃
MW	132.16
InChIKey	SQYNKIJPMDEDEG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	1.0878
PSA	27.69
MR	32.097
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.93146
PM7_Total_Energy_ev	-1785.20803
PM7_Electronic_Energy_ev	-8841.54185
PM7_Dipole_Debye	2.3598
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-10.231
PM7_LUMO_Energy_ev	1.972
PM7_COSMO_Area_square_ang	169.67
PM7_COSMO_Volue_cubic_ang	162.88
PM7_Electron_Affinity_ev	-1.972
PM7_Ionization_Energy_ev	10.231
PM7_Energy_Gap_ev	12.203
PM7_Global_Hardness_ev	6.1015
PM7_Global_Softness_ev	0.1638941243956404
PM7_Chemical_Potential_ev	-4.1295
PM7_Electronigativity_ev	4.1295
PM7_Back_Donation_Energy_ev	-1.525375
PM7_Electrophilicity_ev	1.397424424321888
OPENEYE_Name	2,4,6-trimethyl-1,3,5-trioxane
SMILES	C1(OC(OC(O1)C)C)C
Canonical_SMILES	C[C@@H]1O[C@H](C)O[C@@H](O1)C
InChI	1/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
InChI_3D	1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3/t4-,5+,6-
AuxInfo	1/0/N:4,5,6,1,2,3,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)/rA:21nCCCCCCOOOHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;-.8675,1.5027,0;.8675,1.5027,0;.642,-.7667,0;-1.852,1.3271,0;1.4725,3.1448,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;.2587,-1.0877,0;.9631,-1.15,0;1.0254,-.4456,0;-1.9398,1.8193,0;-1.7642,.8349,0;-2.3442,1.2393,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;
Duplicates	DB09117
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09117.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09117.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09117.sdf