CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32400 (10284)

Formula C₆H₁₂O₃

MW 132.16

InChIKey RCIDBLLMZGGECJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 0

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 -0.23

logP 0.0498

PSA 27.69

MR 32.097

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.34698

PM7_Total_Energy_ev -1784.00869

PM7_Electronic_Energy_ev -8884.95765

PM7_Dipole_Debye 1.5699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev 2.089

PM7_COSMO_Area_square_ang 156.89

PM7_COSMO_Volue_cubic_ang 160.07

PM7_Electron_Affinity_ev -2.089

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 11.37

PM7_Global_Hardness_ev 5.685

PM7_Global_Softness_ev 0.1759014951627089

PM7_Chemical_Potential_ev -3.596

PM7_Electronigativity_ev 3.596

PM7_Back_Donation_Energy_ev -1.42125

PM7_Electrophilicity_ev 1.1373101143359718

OPENEYE_Name 1,4,7-trioxonane

SMILES C1COCCOCCO1

Canonical_SMILES O1CCOCCOCC1

InChI 1/C6H12O3/c1-2-8-5-6-9-4-3-7-1/h1-6H2

InChI_3D 1S/C6H12O3/c1-2-8-5-6-9-4-3-7-1/h1-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3,4,5,6)(7,8,9)/rA:21nCCCCCCOOOHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s3;s2s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;.8674,-.4975,0;.8674,1.5125,0;1.7348,1.005,0;2.6864,-.305,0;3.2746,.5046,0;0,1.005,0;1.7346,.0043,0;2.6864,1.3141,0;-.1701,-.4702,0;-.4925,.0864,0;1.1894,-.88,0;.5469,-.8812,0;.5453,1.8949,0;1.1895,1.8949,0;1.5988,1.4862,0;1.9704,1.446,0;3.1194,-.555,0;2.483,-.7618,0;3.6462,.8392,0;3.6462,.17,0;

Duplicates ChEBI32400

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32400.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32400.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32400.sdf

Formula	C₆H₁₂O₃
MW	132.16
InChIKey	RCIDBLLMZGGECJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	0
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	-0.23
logP	0.0498
PSA	27.69
MR	32.097
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.34698
PM7_Total_Energy_ev	-1784.00869
PM7_Electronic_Energy_ev	-8884.95765
PM7_Dipole_Debye	1.5699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	2.089
PM7_COSMO_Area_square_ang	156.89
PM7_COSMO_Volue_cubic_ang	160.07
PM7_Electron_Affinity_ev	-2.089
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	11.37
PM7_Global_Hardness_ev	5.685
PM7_Global_Softness_ev	0.1759014951627089
PM7_Chemical_Potential_ev	-3.596
PM7_Electronigativity_ev	3.596
PM7_Back_Donation_Energy_ev	-1.42125
PM7_Electrophilicity_ev	1.1373101143359718
OPENEYE_Name	1,4,7-trioxonane
SMILES	C1COCCOCCO1
Canonical_SMILES	O1CCOCCOCC1
InChI	1/C6H12O3/c1-2-8-5-6-9-4-3-7-1/h1-6H2
InChI_3D	1S/C6H12O3/c1-2-8-5-6-9-4-3-7-1/h1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3,4,5,6)(7,8,9)/rA:21nCCCCCCOOOHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s3;s2s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;.8674,-.4975,0;.8674,1.5125,0;1.7348,1.005,0;2.6864,-.305,0;3.2746,.5046,0;0,1.005,0;1.7346,.0043,0;2.6864,1.3141,0;-.1701,-.4702,0;-.4925,.0864,0;1.1894,-.88,0;.5469,-.8812,0;.5453,1.8949,0;1.1895,1.8949,0;1.5988,1.4862,0;1.9704,1.446,0;3.1194,-.555,0;2.483,-.7618,0;3.6462,.8392,0;3.6462,.17,0;
Duplicates	ChEBI32400
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32400.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32400.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32400.sdf