CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3311_m2 (1166)

Formula CO₃

MW 60.01

InChIKey BVKZGUZCCUSVTD-CQSULOIXNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 6

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 5

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 0.2224

PSA 57.53

MR 10.6536

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.18904

PM7_Total_Energy_ev -1006.55568

PM7_Electronic_Energy_ev -2295.34455

PM7_Dipole_Debye 0.00117

PM7_Point_Group D3h

PM7_HOMO_Energy_ev 1.579

PM7_LUMO_Energy_ev 14.86

PM7_COSMO_Area_square_ang 77.71

PM7_COSMO_Volue_cubic_ang 58.64

PM7_Electron_Affinity_ev -14.86

PM7_Ionization_Energy_ev -1.579

PM7_Energy_Gap_ev 13.281

PM7_Global_Hardness_ev 6.6405

PM7_Global_Softness_ev 0.150591069949552

PM7_Chemical_Potential_ev 8.2195

PM7_Electronigativity_ev -8.2195

PM7_Back_Donation_Energy_ev -1.660125

PM7_Electrophilicity_ev 5.0869799149160455

OPENEYE_Name carbonate

SMILES C(=O)([O-])[O-]

Canonical_SMILES OC(=O)O

InChI 1/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2/fCO3/q-2

InChI_3D 1S/CH2O3/c2-1(3)4/h(H2,2,3,4)

AuxInfo 1/1/N:1,2,3,4/E:(2,3,4)/F:m/E:m/rA:4nCO-O-O/rB:s1;s1;d1;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;

Duplicates ChEBI3311_m2;ChEBI6504_m1;ChEBI29376_s0;ChEBI29377_m1;ChEBI31318_m6;ChEBI31793_m1;ChEBI32141_m1;ChEBI41609;ChEBI86235_m1;ChEBI131526_m1;ChEBI184449_m2;ChEBI190439_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3311_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3311_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3311_m2.sdf

Formula	CO₃
MW	60.01
InChIKey	BVKZGUZCCUSVTD-CQSULOIXNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	6
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	5
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	0.2224
PSA	57.53
MR	10.6536
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.18904
PM7_Total_Energy_ev	-1006.55568
PM7_Electronic_Energy_ev	-2295.34455
PM7_Dipole_Debye	0.00117
PM7_Point_Group	D3h
PM7_HOMO_Energy_ev	1.579
PM7_LUMO_Energy_ev	14.86
PM7_COSMO_Area_square_ang	77.71
PM7_COSMO_Volue_cubic_ang	58.64
PM7_Electron_Affinity_ev	-14.86
PM7_Ionization_Energy_ev	-1.579
PM7_Energy_Gap_ev	13.281
PM7_Global_Hardness_ev	6.6405
PM7_Global_Softness_ev	0.150591069949552
PM7_Chemical_Potential_ev	8.2195
PM7_Electronigativity_ev	-8.2195
PM7_Back_Donation_Energy_ev	-1.660125
PM7_Electrophilicity_ev	5.0869799149160455
OPENEYE_Name	carbonate
SMILES	C(=O)([O-])[O-]
Canonical_SMILES	OC(=O)O
InChI	1/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2/fCO3/q-2
InChI_3D	1S/CH2O3/c2-1(3)4/h(H2,2,3,4)
AuxInfo	1/1/N:1,2,3,4/E:(2,3,4)/F:m/E:m/rA:4nCO-O-O/rB:s1;s1;d1;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;
Duplicates	ChEBI3311_m2;ChEBI6504_m1;ChEBI29376_s0;ChEBI29377_m1;ChEBI31318_m6;ChEBI31793_m1;ChEBI32141_m1;ChEBI41609;ChEBI86235_m1;ChEBI131526_m1;ChEBI184449_m2;ChEBI190439_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3311_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3311_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3311_m2.sdf