CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50849 (14556)

Formula C₃H₆O₃

MW 90.08

InChIKey CQDGTJPVBWZJAZ-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 0.7009

PSA 46.53

MR 19.7808

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.8599

PM7_Total_Energy_ev -1335.64316

PM7_Electronic_Energy_ev -4632.38828

PM7_Dipole_Debye 1.45827

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.488

PM7_LUMO_Energy_ev 0.528

PM7_COSMO_Area_square_ang 122.51

PM7_COSMO_Volue_cubic_ang 106.67

PM7_Electron_Affinity_ev -0.528

PM7_Ionization_Energy_ev 11.488

PM7_Energy_Gap_ev 12.016

PM7_Global_Hardness_ev 6.008

PM7_Global_Softness_ev 0.16644474034620507

PM7_Chemical_Potential_ev -5.48

PM7_Electronigativity_ev 5.48

PM7_Back_Donation_Energy_ev -1.502

PM7_Electrophilicity_ev 2.4992010652463383

OPENEYE_Name ethyl hydrogen carbonate

SMILES C(=O)(O)OCC

Canonical_SMILES CCOC(=O)O

InChI 1/C3H6O3/c1-2-6-3(4)5/h2H2,1H3,(H,4,5)/f/h4H

InChI_3D 1S/C3H6O3/c1-2-6-3(4)5/h2H2,1H3,(H,4,5)

AuxInfo 1/1/N:2,3,1,4,5,6/E:(4,5)/F:2,3,1,5,4,6/rA:12nCCCOOOHHHHHH/rB:;s2;d1;s1;s1s3;s2;s2;s2;s3;s3;s5;/rC:;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.25,-1.299,0;

Duplicates ChEBI50849

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50849.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50849.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50849.sdf

Formula	C₃H₆O₃
MW	90.08
InChIKey	CQDGTJPVBWZJAZ-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	0.7009
PSA	46.53
MR	19.7808
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.8599
PM7_Total_Energy_ev	-1335.64316
PM7_Electronic_Energy_ev	-4632.38828
PM7_Dipole_Debye	1.45827
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.488
PM7_LUMO_Energy_ev	0.528
PM7_COSMO_Area_square_ang	122.51
PM7_COSMO_Volue_cubic_ang	106.67
PM7_Electron_Affinity_ev	-0.528
PM7_Ionization_Energy_ev	11.488
PM7_Energy_Gap_ev	12.016
PM7_Global_Hardness_ev	6.008
PM7_Global_Softness_ev	0.16644474034620507
PM7_Chemical_Potential_ev	-5.48
PM7_Electronigativity_ev	5.48
PM7_Back_Donation_Energy_ev	-1.502
PM7_Electrophilicity_ev	2.4992010652463383
OPENEYE_Name	ethyl hydrogen carbonate
SMILES	C(=O)(O)OCC
Canonical_SMILES	CCOC(=O)O
InChI	1/C3H6O3/c1-2-6-3(4)5/h2H2,1H3,(H,4,5)/f/h4H
InChI_3D	1S/C3H6O3/c1-2-6-3(4)5/h2H2,1H3,(H,4,5)
AuxInfo	1/1/N:2,3,1,4,5,6/E:(4,5)/F:2,3,1,5,4,6/rA:12nCCCOOOHHHHHH/rB:;s2;d1;s1;s1s3;s2;s2;s2;s3;s3;s5;/rC:;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.25,-1.299,0;
Duplicates	ChEBI50849
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50849.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50849.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50849.sdf