CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38043 (12223)

Formula C₃H₆O₃

MW 90.08

InChIKey BGJSXRVXTHVRSN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 12

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 0.19

logP -0.0777

PSA 27.69

MR 17.676

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.73661

PM7_Total_Energy_ev -1334.77942

PM7_Electronic_Energy_ev -4930.5655

PM7_Dipole_Debye 3.05684

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -10.459

PM7_LUMO_Energy_ev 1.671

PM7_COSMO_Area_square_ang 110.87

PM7_COSMO_Volue_cubic_ang 98.68

PM7_Electron_Affinity_ev -1.671

PM7_Ionization_Energy_ev 10.459

PM7_Energy_Gap_ev 12.13

PM7_Global_Hardness_ev 6.065

PM7_Global_Softness_ev 0.16488046166529266

PM7_Chemical_Potential_ev -4.394

PM7_Electronigativity_ev 4.394

PM7_Back_Donation_Energy_ev -1.51625

PM7_Electrophilicity_ev 1.5916929925803793

OPENEYE_Name 1,3,5-trioxane

SMILES C1OCOCO1

Canonical_SMILES O1COCOC1

InChI 1/C3H6O3/c1-4-2-6-3-5-1/h1-3H2

InChI_3D 1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2,3)(4,5,6)/rA:12nCCCOOOHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates ChEBI38043

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38043.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38043.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38043.sdf

Formula	C₃H₆O₃
MW	90.08
InChIKey	BGJSXRVXTHVRSN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	12
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	0.19
logP	-0.0777
PSA	27.69
MR	17.676
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.73661
PM7_Total_Energy_ev	-1334.77942
PM7_Electronic_Energy_ev	-4930.5655
PM7_Dipole_Debye	3.05684
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-10.459
PM7_LUMO_Energy_ev	1.671
PM7_COSMO_Area_square_ang	110.87
PM7_COSMO_Volue_cubic_ang	98.68
PM7_Electron_Affinity_ev	-1.671
PM7_Ionization_Energy_ev	10.459
PM7_Energy_Gap_ev	12.13
PM7_Global_Hardness_ev	6.065
PM7_Global_Softness_ev	0.16488046166529266
PM7_Chemical_Potential_ev	-4.394
PM7_Electronigativity_ev	4.394
PM7_Back_Donation_Energy_ev	-1.51625
PM7_Electrophilicity_ev	1.5916929925803793
OPENEYE_Name	1,3,5-trioxane
SMILES	C1OCOCO1
Canonical_SMILES	O1COCOC1
InChI	1/C3H6O3/c1-4-2-6-3-5-1/h1-3H2
InChI_3D	1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2,3)(4,5,6)/rA:12nCCCOOOHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	ChEBI38043
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38043.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38043.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38043.sdf