CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32507 (10308)

Formula C₂H₆NO₂

MW 76.07

InChIKey DHMQDGOQFOQNFH-GHKUMXLNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -4.04

logP -1.6871

PSA 64.94

MR 17.4649

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.54528

PM7_Total_Energy_ev -1096.62199

PM7_Electronic_Energy_ev -3635.13084

PM7_Dipole_Debye 7.89132

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -16.111

PM7_LUMO_Energy_ev -4.934

PM7_COSMO_Area_square_ang 108.11

PM7_COSMO_Volue_cubic_ang 92.21

PM7_Electron_Affinity_ev 4.934

PM7_Ionization_Energy_ev 16.111

PM7_Energy_Gap_ev 11.177

PM7_Global_Hardness_ev 5.5885

PM7_Global_Softness_ev 0.17893889236825625

PM7_Chemical_Potential_ev -10.5225

PM7_Electronigativity_ev 10.5225

PM7_Back_Donation_Energy_ev -1.397125

PM7_Electrophilicity_ev 9.906326049029257

OPENEYE_Name carboxymethylammonium

SMILES C(=O)(C[NH3+])O

Canonical_SMILES OC(=O)C[NH3+]

InChI 1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p+1/fC2H6NO2/h3-4H/q+1

InChI_3D 1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p+1

AuxInfo 1/1/N:2,1,3,4,5/E:(4,5)/F:2,1,3,5,4/rA:11nCCN+OOHHHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;s3;s5;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.25,1.299,0;

Duplicates ChEBI32507

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32507.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32507.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32507.sdf

Formula	C₂H₆NO₂
MW	76.07
InChIKey	DHMQDGOQFOQNFH-GHKUMXLNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-4.04
logP	-1.6871
PSA	64.94
MR	17.4649
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.54528
PM7_Total_Energy_ev	-1096.62199
PM7_Electronic_Energy_ev	-3635.13084
PM7_Dipole_Debye	7.89132
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-16.111
PM7_LUMO_Energy_ev	-4.934
PM7_COSMO_Area_square_ang	108.11
PM7_COSMO_Volue_cubic_ang	92.21
PM7_Electron_Affinity_ev	4.934
PM7_Ionization_Energy_ev	16.111
PM7_Energy_Gap_ev	11.177
PM7_Global_Hardness_ev	5.5885
PM7_Global_Softness_ev	0.17893889236825625
PM7_Chemical_Potential_ev	-10.5225
PM7_Electronigativity_ev	10.5225
PM7_Back_Donation_Energy_ev	-1.397125
PM7_Electrophilicity_ev	9.906326049029257
OPENEYE_Name	carboxymethylammonium
SMILES	C(=O)(C[NH3+])O
Canonical_SMILES	OC(=O)C[NH3+]
InChI	1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p+1/fC2H6NO2/h3-4H/q+1
InChI_3D	1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p+1
AuxInfo	1/1/N:2,1,3,4,5/E:(4,5)/F:2,1,3,5,4/rA:11nCCN+OOHHHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;s3;s5;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.25,1.299,0;
Duplicates	ChEBI32507
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32507.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32507.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32507.sdf