CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5054_p0 (2122)

Formula C₅H₁₁N₃O₂

MW 145.16

InChIKey BWGVNKXGVNDBDI-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.2

logP -0.7106

PSA 84.22

MR 34.8598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.83959

PM7_Total_Energy_ev -1912.60482

PM7_Electronic_Energy_ev -9320.287

PM7_Dipole_Debye 1.35669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.631

PM7_LUMO_Energy_ev 0.463

PM7_COSMO_Area_square_ang 183.41

PM7_COSMO_Volue_cubic_ang 177.67

PM7_Electron_Affinity_ev -0.463

PM7_Ionization_Energy_ev 9.631

PM7_Energy_Gap_ev 10.094

PM7_Global_Hardness_ev 5.047

PM7_Global_Softness_ev 0.19813750743015654

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -1.26175

PM7_Electrophilicity_ev 2.0817372696651475

OPENEYE_Name 2-amino-~{N}-[2-(methylamino)-2-oxo-ethyl]acetamide

SMILES C(=O)(CNC(=O)CN)NC

Canonical_SMILES NCC(=O)NCC(=O)NC

InChI 1/C5H11N3O2/c1-7-5(10)3-8-4(9)2-6/h2-3,6H2,1H3,(H,7,10)(H,8,9)/f/h7-8H

InChI_3D 1S/C5H11N3O2/c1-7-5(10)3-8-4(9)2-6/h2-3,6H2,1H3,(H,7,10)(H,8,9)

AuxInfo 1/1/N:3,5,4,2,1,6,7,8,10,9/F:m/rA:21nCCCCCNNNOOHHHHHHHHHHH/rB:;;s1;s2;s5;s1s3;s2s4;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;-.5,-2.5981,0;0,1.7321,0;-.5,-.866,0;-1,-3.4641,0;-1.5,-4.3301,0;-.5,.866,0;-1,-1.7321,0;1,0,0;.5,-2.5981,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-.567,-3.7141,0;-1.433,-3.2141,0;-1.25,-4.7631,0;-2,-4.3301,0;-1,.866,0;-1.5,-1.7321,0;

Duplicates ChEBI5054_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5054_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5054_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5054_p0.sdf

Formula	C₅H₁₁N₃O₂
MW	145.16
InChIKey	BWGVNKXGVNDBDI-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.2
logP	-0.7106
PSA	84.22
MR	34.8598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.83959
PM7_Total_Energy_ev	-1912.60482
PM7_Electronic_Energy_ev	-9320.287
PM7_Dipole_Debye	1.35669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.631
PM7_LUMO_Energy_ev	0.463
PM7_COSMO_Area_square_ang	183.41
PM7_COSMO_Volue_cubic_ang	177.67
PM7_Electron_Affinity_ev	-0.463
PM7_Ionization_Energy_ev	9.631
PM7_Energy_Gap_ev	10.094
PM7_Global_Hardness_ev	5.047
PM7_Global_Softness_ev	0.19813750743015654
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-1.26175
PM7_Electrophilicity_ev	2.0817372696651475
OPENEYE_Name	2-amino-~{N}-[2-(methylamino)-2-oxo-ethyl]acetamide
SMILES	C(=O)(CNC(=O)CN)NC
Canonical_SMILES	NCC(=O)NCC(=O)NC
InChI	1/C5H11N3O2/c1-7-5(10)3-8-4(9)2-6/h2-3,6H2,1H3,(H,7,10)(H,8,9)/f/h7-8H
InChI_3D	1S/C5H11N3O2/c1-7-5(10)3-8-4(9)2-6/h2-3,6H2,1H3,(H,7,10)(H,8,9)
AuxInfo	1/1/N:3,5,4,2,1,6,7,8,10,9/F:m/rA:21nCCCCCNNNOOHHHHHHHHHHH/rB:;;s1;s2;s5;s1s3;s2s4;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;-.5,-2.5981,0;0,1.7321,0;-.5,-.866,0;-1,-3.4641,0;-1.5,-4.3301,0;-.5,.866,0;-1,-1.7321,0;1,0,0;.5,-2.5981,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-.567,-3.7141,0;-1.433,-3.2141,0;-1.25,-4.7631,0;-2,-4.3301,0;-1,.866,0;-1.5,-1.7321,0;
Duplicates	ChEBI5054_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5054_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5054_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5054_p0.sdf