CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18415_s0_p0_t1 (7024)

Formula C₃H₆N₂O₂

MW 102.09

InChIKey LLKCTZRWBHOKFF-VVICWVDFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -4.07

logP -0.0275

PSA 87.17

MR 25.6619

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.23798

PM7_Total_Energy_ev -1411.31774

PM7_Electronic_Energy_ev -5272.27742

PM7_Dipole_Debye 14.84029

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.224

PM7_COSMO_Area_square_ang 132.78

PM7_COSMO_Volue_cubic_ang 118.45

PM7_Electron_Affinity_ev 1.224

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -5.1205

PM7_Electronigativity_ev 5.1205

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 3.3644963749518797

OPENEYE_Name 2-(aminomethyleneammonio)acetate

SMILES C(=[NH+]CC(=O)[O-])N

Canonical_SMILES N/C=[NH]CC(=O)O

InChI 1/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)/f/h5H,4H2

InChI_3D 1S/C3H7N2O2/c4-2-5-1-3(6)7/h2,5H,1,4H2,(H,6,7)/b5-2-

AuxInfo 1/1/N:3,1,2,4,5,6,7/E:(6,7)/F:m/E:m/rA:13nCCCNN+O-OHHHHHH/rB:;s2;s1;w1s3;s2;d2;s1;s3;s3;s4;s4;s5;/rC:;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;0,3.4641,0;1.5,2.5981,0;.5,0,0;.433,1.4821,0;-.433,1.9821,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;

Duplicates ChEBI18415_s0_p0_t1;ChEBI18415_s0_p7_t0;ChEBI18415_s0_p7_t1;ChEBI58479_t0;ChEBI58479_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18415_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18415_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18415_s0_p0_t1.sdf

Formula	C₃H₆N₂O₂
MW	102.09
InChIKey	LLKCTZRWBHOKFF-VVICWVDFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-4.07
logP	-0.0275
PSA	87.17
MR	25.6619
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.23798
PM7_Total_Energy_ev	-1411.31774
PM7_Electronic_Energy_ev	-5272.27742
PM7_Dipole_Debye	14.84029
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.224
PM7_COSMO_Area_square_ang	132.78
PM7_COSMO_Volue_cubic_ang	118.45
PM7_Electron_Affinity_ev	1.224
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-5.1205
PM7_Electronigativity_ev	5.1205
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	3.3644963749518797
OPENEYE_Name	2-(aminomethyleneammonio)acetate
SMILES	C(=[NH+]CC(=O)[O-])N
Canonical_SMILES	N/C=[NH]CC(=O)O
InChI	1/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)/f/h5H,4H2
InChI_3D	1S/C3H7N2O2/c4-2-5-1-3(6)7/h2,5H,1,4H2,(H,6,7)/b5-2-
AuxInfo	1/1/N:3,1,2,4,5,6,7/E:(6,7)/F:m/E:m/rA:13nCCCNN+O-OHHHHHH/rB:;s2;s1;w1s3;s2;d2;s1;s3;s3;s4;s4;s5;/rC:;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;0,3.4641,0;1.5,2.5981,0;.5,0,0;.433,1.4821,0;-.433,1.9821,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;
Duplicates	ChEBI18415_s0_p0_t1;ChEBI18415_s0_p7_t0;ChEBI18415_s0_p7_t1;ChEBI58479_t0;ChEBI58479_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18415_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18415_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18415_s0_p0_t1.sdf