CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17201_p7 (6215)

Formula C₄H₈N₂O₃

MW 132.12

InChIKey YMAWOPBAYDPSLA-JYEHRPOANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.21

logP -2.18

PSA 94.04

MR 30.0806

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.17887

PM7_Total_Energy_ev -1856.8932

PM7_Electronic_Energy_ev -8272.03566

PM7_Dipole_Debye 10.89579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 152.41

PM7_COSMO_Volue_cubic_ang 148.68

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 2.7286829529243937

OPENEYE_Name 2-[(2-azaniumylacetyl)amino]acetate

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

Canonical_SMILES OC(=O)CNC(=O)C[NH3+]

InChI 1/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)/f/h5-6H

InChI_3D 1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)/p+1

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,9/E:(8,9)/F:m/E:m/rA:17nCCCCN+NOOO-HHHHHHHH/rB:;s1;s2;s3;s1s4;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s5;/rC:;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1,.866,0;-1.25,-2.1651,0;

Duplicates ChEBI17201_p7;ChEBI356445

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17201_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17201_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17201_p7.sdf

Formula	C₄H₈N₂O₃
MW	132.12
InChIKey	YMAWOPBAYDPSLA-JYEHRPOANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.21
logP	-2.18
PSA	94.04
MR	30.0806
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.17887
PM7_Total_Energy_ev	-1856.8932
PM7_Electronic_Energy_ev	-8272.03566
PM7_Dipole_Debye	10.89579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	152.41
PM7_COSMO_Volue_cubic_ang	148.68
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	2.7286829529243937
OPENEYE_Name	2-[(2-azaniumylacetyl)amino]acetate
SMILES	C(=O)(C[NH3+])NCC(=O)[O-]
Canonical_SMILES	OC(=O)CNC(=O)C[NH3+]
InChI	1/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)/f/h5-6H
InChI_3D	1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)/p+1
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,9/E:(8,9)/F:m/E:m/rA:17nCCCCN+NOOO-HHHHHHHH/rB:;s1;s2;s3;s1s4;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s5;/rC:;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1,.866,0;-1.25,-2.1651,0;
Duplicates	ChEBI17201_p7;ChEBI356445
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17201_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17201_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17201_p7.sdf