CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48341 (13952)

Formula C₃H₈O₂

MW 76.1

InChIKey NKDDWNXOKDWJAK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 0.2367

PSA 18.46

MR 18.705

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.16742

PM7_Total_Energy_ev -1066.59212

PM7_Electronic_Energy_ev -3809.15653

PM7_Dipole_Debye 0.01363

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.329

PM7_LUMO_Energy_ev 2.223

PM7_COSMO_Area_square_ang 117.31

PM7_COSMO_Volue_cubic_ang 104.11

PM7_Electron_Affinity_ev -2.223

PM7_Ionization_Energy_ev 10.329

PM7_Energy_Gap_ev 12.552

PM7_Global_Hardness_ev 6.276

PM7_Global_Softness_ev 0.15933715742511154

PM7_Chemical_Potential_ev -4.053

PM7_Electronigativity_ev 4.053

PM7_Back_Donation_Energy_ev -1.569

PM7_Electrophilicity_ev 1.3087005258126194

OPENEYE_Name dimethoxymethane

SMILES COCOC

Canonical_SMILES COCOC

InChI 1/C3H8O2/c1-4-3-5-2/h3H2,1-2H3

InChI_3D 1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(4,5)/rA:13nCCCOOHHHHHHHH/rB:;;s1s3;s2s3;s1;s1;s1;s2;s2;s2;s3;s3;/rC:;2,2,0;0,2,0;0,1,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;2,2.5,0;2,1.5,0;2.5,2,0;-.5,2,0;0,2.5,0;

Duplicates ChEBI48341

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48341.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48341.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48341.sdf

Formula	C₃H₈O₂
MW	76.1
InChIKey	NKDDWNXOKDWJAK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	0.2367
PSA	18.46
MR	18.705
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.16742
PM7_Total_Energy_ev	-1066.59212
PM7_Electronic_Energy_ev	-3809.15653
PM7_Dipole_Debye	0.01363
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.329
PM7_LUMO_Energy_ev	2.223
PM7_COSMO_Area_square_ang	117.31
PM7_COSMO_Volue_cubic_ang	104.11
PM7_Electron_Affinity_ev	-2.223
PM7_Ionization_Energy_ev	10.329
PM7_Energy_Gap_ev	12.552
PM7_Global_Hardness_ev	6.276
PM7_Global_Softness_ev	0.15933715742511154
PM7_Chemical_Potential_ev	-4.053
PM7_Electronigativity_ev	4.053
PM7_Back_Donation_Energy_ev	-1.569
PM7_Electrophilicity_ev	1.3087005258126194
OPENEYE_Name	dimethoxymethane
SMILES	COCOC
Canonical_SMILES	COCOC
InChI	1/C3H8O2/c1-4-3-5-2/h3H2,1-2H3
InChI_3D	1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(4,5)/rA:13nCCCOOHHHHHHHH/rB:;;s1s3;s2s3;s1;s1;s1;s2;s2;s2;s3;s3;/rC:;2,2,0;0,2,0;0,1,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;2,2.5,0;2,1.5,0;2.5,2,0;-.5,2,0;0,2.5,0;
Duplicates	ChEBI48341
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48341.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48341.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48341.sdf