CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18253_s0_p0 (6913)

Formula C₆H₁₀N₃O₃

MW 172.16

InChIKey ARBHXJXXVVHMET-YKXCKOAPNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.86

logP 0.0943

PSA 116.27

MR 42.0276

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.70205

PM7_Total_Energy_ev -2317.87319

PM7_Electronic_Energy_ev -11065.70104

PM7_Dipole_Debye 14.1554

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.832

PM7_LUMO_Energy_ev 3.827

PM7_COSMO_Area_square_ang 207.94

PM7_COSMO_Volue_cubic_ang 203.57

PM7_Electron_Affinity_ev -3.827

PM7_Ionization_Energy_ev 4.832

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -0.5025

PM7_Electronigativity_ev 0.5025

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 0.029161132925280057

OPENEYE_Name 5-guanidino-2-oxo-pentanoate

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)/p-1/fC6H10N3O3/h7,9H,8H2/q-1

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:5,4,6,1,2,3,7,8,9,11,10,12/E:(7,8)(11,12)/F:m/E:(11,12)/rA:22nCCCCCCNNNO-OOHHHHHHHHHH/rB:s1;;s1;s4;s5;w3;s3;s3s6;s2;d1;d2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;/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;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.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;

Duplicates ChEBI18253_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18253_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18253_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18253_s0_p0.sdf

Formula	C₆H₁₀N₃O₃
MW	172.16
InChIKey	ARBHXJXXVVHMET-YKXCKOAPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.86
logP	0.0943
PSA	116.27
MR	42.0276
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.70205
PM7_Total_Energy_ev	-2317.87319
PM7_Electronic_Energy_ev	-11065.70104
PM7_Dipole_Debye	14.1554
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.832
PM7_LUMO_Energy_ev	3.827
PM7_COSMO_Area_square_ang	207.94
PM7_COSMO_Volue_cubic_ang	203.57
PM7_Electron_Affinity_ev	-3.827
PM7_Ionization_Energy_ev	4.832
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-0.5025
PM7_Electronigativity_ev	0.5025
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	0.029161132925280057
OPENEYE_Name	5-guanidino-2-oxo-pentanoate
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)/p-1/fC6H10N3O3/h7,9H,8H2/q-1
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:5,4,6,1,2,3,7,8,9,11,10,12/E:(7,8)(11,12)/F:m/E:(11,12)/rA:22nCCCCCCNNNO-OOHHHHHHHHHH/rB:s1;;s1;s4;s5;w3;s3;s3s6;s2;d1;d2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;/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;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.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;
Duplicates	ChEBI18253_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18253_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18253_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18253_s0_p0.sdf