CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29325_s0 (8646)

Formula CHO₂

MW 45.02

InChIKey BDAGIHXWWSANSR-STXOJLOLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 5

Number_Heavy_Atoms 3

Number_Rings 0

Number_Bonds 4

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.11

logP 0.3367

PSA 37.3

MR 9.0818

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.71057

PM7_Total_Energy_ev -728.30214

PM7_Electronic_Energy_ev -1493.98246

PM7_Dipole_Debye 2.17414

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -3.9

PM7_LUMO_Energy_ev 7.881

PM7_COSMO_Area_square_ang 68.97

PM7_COSMO_Volue_cubic_ang 50.15

PM7_Electron_Affinity_ev -7.881

PM7_Ionization_Energy_ev 3.9

PM7_Energy_Gap_ev 11.781

PM7_Global_Hardness_ev 5.8905

PM7_Global_Softness_ev 0.16976487564722859

PM7_Chemical_Potential_ev 1.9905

PM7_Electronigativity_ev -1.9905

PM7_Back_Donation_Energy_ev -1.472625

PM7_Electrophilicity_ev 0.33631187929717343

OPENEYE_Name formate

SMILES C(=O)[O-]

Canonical_SMILES OC=O

InChI 1/CH2O2/c2-1-3/h1H,(H,2,3)/p-1/fCHO2/q-1

InChI_3D 1S/CH2O2/c2-1-3/h1H,(H,2,3)

AuxInfo 1/1/N:1,2,3/E:(2,3)/F:m/E:m/rA:4nCO-OH/rB:s1;d1;s1;/rC:;1,0,0;-.5,-.866,0;-.25,.433,0;

Duplicates ChEBI29325_s0;ChEBI62965_m1;ChEBI63006_m2;ChEBI63006_m3;ChEBI63050_m2;ChEBI63316_m1;ChEBI63880_m1;ChEBI81851_m1;ChEBI81851_m3;ChEBI190475_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29325_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29325_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29325_s0.sdf

Formula	CHO₂
MW	45.02
InChIKey	BDAGIHXWWSANSR-STXOJLOLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	5
Number_Heavy_Atoms	3
Number_Rings	0
Number_Bonds	4
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.11
logP	0.3367
PSA	37.3
MR	9.0818
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.71057
PM7_Total_Energy_ev	-728.30214
PM7_Electronic_Energy_ev	-1493.98246
PM7_Dipole_Debye	2.17414
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-3.9
PM7_LUMO_Energy_ev	7.881
PM7_COSMO_Area_square_ang	68.97
PM7_COSMO_Volue_cubic_ang	50.15
PM7_Electron_Affinity_ev	-7.881
PM7_Ionization_Energy_ev	3.9
PM7_Energy_Gap_ev	11.781
PM7_Global_Hardness_ev	5.8905
PM7_Global_Softness_ev	0.16976487564722859
PM7_Chemical_Potential_ev	1.9905
PM7_Electronigativity_ev	-1.9905
PM7_Back_Donation_Energy_ev	-1.472625
PM7_Electrophilicity_ev	0.33631187929717343
OPENEYE_Name	formate
SMILES	C(=O)[O-]
Canonical_SMILES	OC=O
InChI	1/CH2O2/c2-1-3/h1H,(H,2,3)/p-1/fCHO2/q-1
InChI_3D	1S/CH2O2/c2-1-3/h1H,(H,2,3)
AuxInfo	1/1/N:1,2,3/E:(2,3)/F:m/E:m/rA:4nCO-OH/rB:s1;d1;s1;/rC:;1,0,0;-.5,-.866,0;-.25,.433,0;
Duplicates	ChEBI29325_s0;ChEBI62965_m1;ChEBI63006_m2;ChEBI63006_m3;ChEBI63050_m2;ChEBI63316_m1;ChEBI63880_m1;ChEBI81851_m1;ChEBI81851_m3;ChEBI190475_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29325_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29325_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29325_s0.sdf