CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28116_s0_p0 (8034)

Formula C₆H₁₁N₃O₃

MW 173.17

InChIKey ARBHXJXXVVHMET-MKMUOXLBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.57

logP 0.0943

PSA 116.27

MR 42.0276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.63331

PM7_Total_Energy_ev -2329.3744

PM7_Electronic_Energy_ev -11316.76707

PM7_Dipole_Debye 4.78208

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 210.16

PM7_COSMO_Volue_cubic_ang 205.46

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 3.216096890251533

OPENEYE_Name 5-guanidino-2-oxo-pentanoic acid

SMILES C(=O)(C(=O)O)CCCNC(=N)N

Canonical_SMILES NC(=N)NCCCC(=O)C(=O)O

InChI 1/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)/f/h7,9,11H,8H2

InChI_3D 1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)

AuxInfo 1/1/N:5,4,6,1,2,3,7,8,9,10,11,12/E:(7,8)(11,12)/F:5,4,6,1,2,3,7,8,9,10,12,11/rA:23nCCCCCCNNNOOOHHHHHHHHHHH/rB:s1;;s1;s4;s5;w3;s3;s3s6;d1;d2;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;/rC:;-.5,-.866,0;-3,3.4641,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-3.5,2.5981,0;-3.5,4.3301,0;-2,3.4641,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.25,2.1651,0;-4,4.3301,0;-3.25,4.7631,0;-1.75,3.8971,0;-.25,-2.1651,0;

Duplicates ChEBI28116_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28116_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28116_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28116_s0_p0.sdf

Formula	C₆H₁₁N₃O₃
MW	173.17
InChIKey	ARBHXJXXVVHMET-MKMUOXLBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.57
logP	0.0943
PSA	116.27
MR	42.0276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.63331
PM7_Total_Energy_ev	-2329.3744
PM7_Electronic_Energy_ev	-11316.76707
PM7_Dipole_Debye	4.78208
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	210.16
PM7_COSMO_Volue_cubic_ang	205.46
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	3.216096890251533
OPENEYE_Name	5-guanidino-2-oxo-pentanoic acid
SMILES	C(=O)(C(=O)O)CCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCC(=O)C(=O)O
InChI	1/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)/f/h7,9,11H,8H2
InChI_3D	1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)
AuxInfo	1/1/N:5,4,6,1,2,3,7,8,9,10,11,12/E:(7,8)(11,12)/F:5,4,6,1,2,3,7,8,9,10,12,11/rA:23nCCCCCCNNNOOOHHHHHHHHHHH/rB:s1;;s1;s4;s5;w3;s3;s3s6;d1;d2;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;/rC:;-.5,-.866,0;-3,3.4641,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-3.5,2.5981,0;-3.5,4.3301,0;-2,3.4641,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.25,2.1651,0;-4,4.3301,0;-3.25,4.7631,0;-1.75,3.8971,0;-.25,-2.1651,0;
Duplicates	ChEBI28116_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28116_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28116_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28116_s0_p0.sdf