CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5054_p7 (2123)

Formula C₅H₁₂N₃O₂

MW 146.17

InChIKey BWGVNKXGVNDBDI-LBDOZOCTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.2

logP -2.1277

PSA 85.84

MR 36.1175

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.88717

PM7_Total_Energy_ev -1919.38086

PM7_Electronic_Energy_ev -9748.04027

PM7_Dipole_Debye 5.67504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.562

PM7_LUMO_Energy_ev -4.152

PM7_COSMO_Area_square_ang 180.9

PM7_COSMO_Volue_cubic_ang 178.98

PM7_Electron_Affinity_ev 4.152

PM7_Ionization_Energy_ev 13.562

PM7_Energy_Gap_ev 9.41

PM7_Global_Hardness_ev 4.705

PM7_Global_Softness_ev 0.21253985122210414

PM7_Chemical_Potential_ev -8.857

PM7_Electronigativity_ev 8.857

PM7_Back_Donation_Energy_ev -1.17625

PM7_Electrophilicity_ev 8.33649829968119

OPENEYE_Name [2-[[2-(methylamino)-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium

SMILES C(=O)(CNC(=O)C[NH3+])NC

Canonical_SMILES [NH3+]CC(=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)/p+1/fC5H12N3O2/h6-8H/q+1

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

AuxInfo 1/1/N:3,5,4,2,1,6,7,8,10,9/F:m/rA:22nCCCCCN+NNOOHHHHHHHHHHHH/rB:;;s1;s2;s5;s1s3;s2s4;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s6;/rC:;-2,-1.7321,0;0,1.7321,0;-.5,-.866,0;-2.5,-2.5981,0;-3,-3.4641,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-2.5,-.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-1,.866,0;-.75,-2.1651,0;-3.25,-3.8971,0;

Duplicates ChEBI5054_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5054_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5054_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5054_p7.sdf

Formula	C₅H₁₂N₃O₂
MW	146.17
InChIKey	BWGVNKXGVNDBDI-LBDOZOCTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.2
logP	-2.1277
PSA	85.84
MR	36.1175
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.88717
PM7_Total_Energy_ev	-1919.38086
PM7_Electronic_Energy_ev	-9748.04027
PM7_Dipole_Debye	5.67504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.562
PM7_LUMO_Energy_ev	-4.152
PM7_COSMO_Area_square_ang	180.9
PM7_COSMO_Volue_cubic_ang	178.98
PM7_Electron_Affinity_ev	4.152
PM7_Ionization_Energy_ev	13.562
PM7_Energy_Gap_ev	9.41
PM7_Global_Hardness_ev	4.705
PM7_Global_Softness_ev	0.21253985122210414
PM7_Chemical_Potential_ev	-8.857
PM7_Electronigativity_ev	8.857
PM7_Back_Donation_Energy_ev	-1.17625
PM7_Electrophilicity_ev	8.33649829968119
OPENEYE_Name	[2-[[2-(methylamino)-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium
SMILES	C(=O)(CNC(=O)C[NH3+])NC
Canonical_SMILES	[NH3+]CC(=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)/p+1/fC5H12N3O2/h6-8H/q+1
InChI_3D	1S/C5H11N3O2/c1-7-5(10)3-8-4(9)2-6/h2-3,6H2,1H3,(H,7,10)(H,8,9)/p+1
AuxInfo	1/1/N:3,5,4,2,1,6,7,8,10,9/F:m/rA:22nCCCCCN+NNOOHHHHHHHHHHHH/rB:;;s1;s2;s5;s1s3;s2s4;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s6;/rC:;-2,-1.7321,0;0,1.7321,0;-.5,-.866,0;-2.5,-2.5981,0;-3,-3.4641,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-2.5,-.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-1,.866,0;-.75,-2.1651,0;-3.25,-3.8971,0;
Duplicates	ChEBI5054_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5054_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5054_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5054_p7.sdf