CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180595 (96395)

Formula C₄H₈N₂O₃

MW 132.12

InChIKey JZVIGHIXBBLOEB-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.61

logP 0.0743

PSA 69.97

MR 30.7478

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.67734

PM7_Total_Energy_ev -1855.74022

PM7_Electronic_Energy_ev -7881.82862

PM7_Dipole_Debye 2.00767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.532

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 163.43

PM7_COSMO_Volue_cubic_ang 154.92

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 9.532

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 2.808221296913169

OPENEYE_Name 3-[methyl(nitroso)amino]propanoic acid

SMILES C(=O)(CCN(C)N=O)O

Canonical_SMILES O=NN(CCC(=O)O)C

InChI 1/C4H8N2O3/c1-6(5-9)3-2-4(7)8/h2-3H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C4H8N2O3/c1-6(5-9)3-2-4(7)8/h2-3H2,1H3,(H,7,8)

AuxInfo 1/1/N:2,3,4,1,5,6,7,9,8/E:(7,8)/F:2,3,4,1,5,6,9,7,8/rA:17nCCCCNNOOOHHHHHHHH/rB:;s1;s3;;s2s4s5;d1;d5;s1;s2;s2;s2;s3;s3;s4;s4;s9;/rC:;-2.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1,-3.4641,0;-1.5,-2.5981,0;1,0,0;0,-3.4641,0;-.5,.866,0;-2.5,-2.0981,0;-2.5,-3.0981,0;-3,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;

Duplicates ChEBI180595

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180595.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180595.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180595.sdf

Formula	C₄H₈N₂O₃
MW	132.12
InChIKey	JZVIGHIXBBLOEB-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.61
logP	0.0743
PSA	69.97
MR	30.7478
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.67734
PM7_Total_Energy_ev	-1855.74022
PM7_Electronic_Energy_ev	-7881.82862
PM7_Dipole_Debye	2.00767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.532
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	163.43
PM7_COSMO_Volue_cubic_ang	154.92
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	9.532
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	2.808221296913169
OPENEYE_Name	3-[methyl(nitroso)amino]propanoic acid
SMILES	C(=O)(CCN(C)N=O)O
Canonical_SMILES	O=NN(CCC(=O)O)C
InChI	1/C4H8N2O3/c1-6(5-9)3-2-4(7)8/h2-3H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C4H8N2O3/c1-6(5-9)3-2-4(7)8/h2-3H2,1H3,(H,7,8)
AuxInfo	1/1/N:2,3,4,1,5,6,7,9,8/E:(7,8)/F:2,3,4,1,5,6,9,7,8/rA:17nCCCCNNOOOHHHHHHHH/rB:;s1;s3;;s2s4s5;d1;d5;s1;s2;s2;s2;s3;s3;s4;s4;s9;/rC:;-2.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1,-3.4641,0;-1.5,-2.5981,0;1,0,0;0,-3.4641,0;-.5,.866,0;-2.5,-2.0981,0;-2.5,-3.0981,0;-3,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;
Duplicates	ChEBI180595
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180595.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180595.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180595.sdf