CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36596 (11896)

Formula C₃H₆O₃

MW 90.08

InChIKey IEJIGPNLZYLLBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 0.3992

PSA 35.53

MR 19.294

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.7631

PM7_Total_Energy_ev -1335.16313

PM7_Electronic_Energy_ev -4687.41962

PM7_Dipole_Debye 0.35497

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.34

PM7_LUMO_Energy_ev 0.324

PM7_COSMO_Area_square_ang 122.76

PM7_COSMO_Volue_cubic_ang 106.71

PM7_Electron_Affinity_ev -0.324

PM7_Ionization_Energy_ev 11.34

PM7_Energy_Gap_ev 11.664

PM7_Global_Hardness_ev 5.832

PM7_Global_Softness_ev 0.17146776406035666

PM7_Chemical_Potential_ev -5.508

PM7_Electronigativity_ev 5.508

PM7_Back_Donation_Energy_ev -1.458

PM7_Electrophilicity_ev 2.601

OPENEYE_Name dimethyl carbonate

SMILES C(=O)(OC)OC

Canonical_SMILES COC(=O)OC

InChI 1/C3H6O3/c1-5-3(4)6-2/h1-2H3

InChI_3D 1S/C3H6O3/c1-5-3(4)6-2/h1-2H3

AuxInfo 1/0/N:2,3,1,4,5,6/E:(1,2)(5,6)/rA:12nCCCOOOHHHHHH/rB:;;d1;s1s2;s1s3;s2;s2;s2;s3;s3;s3;/rC:;-1.5,-.866,0;0,1.7321,0;1,0,0;-.5,-.866,0;-.5,.866,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;

Duplicates ChEBI36596

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36596.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36596.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36596.sdf

Formula	C₃H₆O₃
MW	90.08
InChIKey	IEJIGPNLZYLLBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	0.3992
PSA	35.53
MR	19.294
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.7631
PM7_Total_Energy_ev	-1335.16313
PM7_Electronic_Energy_ev	-4687.41962
PM7_Dipole_Debye	0.35497
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.34
PM7_LUMO_Energy_ev	0.324
PM7_COSMO_Area_square_ang	122.76
PM7_COSMO_Volue_cubic_ang	106.71
PM7_Electron_Affinity_ev	-0.324
PM7_Ionization_Energy_ev	11.34
PM7_Energy_Gap_ev	11.664
PM7_Global_Hardness_ev	5.832
PM7_Global_Softness_ev	0.17146776406035666
PM7_Chemical_Potential_ev	-5.508
PM7_Electronigativity_ev	5.508
PM7_Back_Donation_Energy_ev	-1.458
PM7_Electrophilicity_ev	2.601
OPENEYE_Name	dimethyl carbonate
SMILES	C(=O)(OC)OC
Canonical_SMILES	COC(=O)OC
InChI	1/C3H6O3/c1-5-3(4)6-2/h1-2H3
InChI_3D	1S/C3H6O3/c1-5-3(4)6-2/h1-2H3
AuxInfo	1/0/N:2,3,1,4,5,6/E:(1,2)(5,6)/rA:12nCCCOOOHHHHHH/rB:;;d1;s1s2;s1s3;s2;s2;s2;s3;s3;s3;/rC:;-1.5,-.866,0;0,1.7321,0;1,0,0;-.5,-.866,0;-.5,.866,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;
Duplicates	ChEBI36596
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36596.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36596.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36596.sdf