CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46842 (13710)

Formula C₃H₈NO₂

MW 90.1

InChIKey FSYKKLYZXJSNPZ-GFAGVMCDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.54

logP -1.7358

PSA 53.91

MR 22.3662

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.85759

PM7_Total_Energy_ev -1246.52701

PM7_Electronic_Energy_ev -4668.56684

PM7_Dipole_Debye 6.28599

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.947

PM7_LUMO_Energy_ev -4.908

PM7_COSMO_Area_square_ang 129.53

PM7_COSMO_Volue_cubic_ang 115.46

PM7_Electron_Affinity_ev 4.908

PM7_Ionization_Energy_ev 15.947

PM7_Energy_Gap_ev 11.039

PM7_Global_Hardness_ev 5.5195

PM7_Global_Softness_ev 0.18117583114412536

PM7_Chemical_Potential_ev -10.4275

PM7_Electronigativity_ev 10.4275

PM7_Back_Donation_Energy_ev -1.379875

PM7_Electrophilicity_ev 9.84987374309267

OPENEYE_Name carboxymethyl(methyl)ammonium

SMILES C(=O)(C[NH2+]C)O

Canonical_SMILES C[NH2+]CC(=O)O

InChI 1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p+1/fC3H8NO2/h4-5H/q+1

InChI_3D 1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p+1

AuxInfo 1/1/N:2,3,1,4,5,6/E:(5,6)/F:2,3,1,4,6,5/rA:14nCCCN+OOHHHHHHHH/rB:;s1;s2s3;d1;s1;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;

Duplicates ChEBI46842

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46842.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46842.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46842.sdf

Formula	C₃H₈NO₂
MW	90.1
InChIKey	FSYKKLYZXJSNPZ-GFAGVMCDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.54
logP	-1.7358
PSA	53.91
MR	22.3662
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.85759
PM7_Total_Energy_ev	-1246.52701
PM7_Electronic_Energy_ev	-4668.56684
PM7_Dipole_Debye	6.28599
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.947
PM7_LUMO_Energy_ev	-4.908
PM7_COSMO_Area_square_ang	129.53
PM7_COSMO_Volue_cubic_ang	115.46
PM7_Electron_Affinity_ev	4.908
PM7_Ionization_Energy_ev	15.947
PM7_Energy_Gap_ev	11.039
PM7_Global_Hardness_ev	5.5195
PM7_Global_Softness_ev	0.18117583114412536
PM7_Chemical_Potential_ev	-10.4275
PM7_Electronigativity_ev	10.4275
PM7_Back_Donation_Energy_ev	-1.379875
PM7_Electrophilicity_ev	9.84987374309267
OPENEYE_Name	carboxymethyl(methyl)ammonium
SMILES	C(=O)(C[NH2+]C)O
Canonical_SMILES	C[NH2+]CC(=O)O
InChI	1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p+1/fC3H8NO2/h4-5H/q+1
InChI_3D	1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p+1
AuxInfo	1/1/N:2,3,1,4,5,6/E:(5,6)/F:2,3,1,4,6,5/rA:14nCCCN+OOHHHHHHHH/rB:;s1;s2s3;d1;s1;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;
Duplicates	ChEBI46842
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46842.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46842.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46842.sdf