CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32813_s0_p0 (10399)

Formula C₅H₇N₃O₄

MW 173.13

InChIKey VVHOUVWJCQOYGG-YLJUGPIVNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -6.75

logP -0.4117

PSA 136.5

MR 38.7924

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.67317

PM7_Total_Energy_ev -2448.80655

PM7_Electronic_Energy_ev -11776.74981

PM7_Dipole_Debye 10.28833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.471

PM7_LUMO_Energy_ev 8.006

PM7_COSMO_Area_square_ang 189.02

PM7_COSMO_Volue_cubic_ang 191.91

PM7_Electron_Affinity_ev -8.006

PM7_Ionization_Energy_ev 1.471

PM7_Energy_Gap_ev 9.477

PM7_Global_Hardness_ev 4.7385

PM7_Global_Softness_ev 0.21103724807428512

PM7_Chemical_Potential_ev 3.2675

PM7_Electronigativity_ev -3.2675

PM7_Back_Donation_Energy_ev -1.184625

PM7_Electrophilicity_ev 1.1265755249551546

OPENEYE_Name (2~{S})-2-guanidinobutanedioate

SMILES C(=O)(CC(C(=O)[O-])NC(=N)N)[O-]

Canonical_SMILES NC(=N)N[C@H](C(=O)O)CC(=O)O

InChI 1/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-2/fC5H7N3O4/h6,8H,7H2/q-2

InChI_3D 1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1

AuxInfo 1/1/N:4,5,1,2,3,6,7,8,9,11,10,12/E:(6,7)(9,10)(11,12)/F:m/E:(9,10)(11,12)/rA:19cCCCCCNNNO-O-OOHHHHHHH/rB:;;s1;s2s4;w3;s3;s3s5;s1;s2;d1;d2;s4;s4;s5;s6;s7;s7;s8;/rC:;-.134,-2.2321,0;-2.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3,-1.7321,0;-3,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;-.134,-3.2321,0;1,0,0;.7321,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-3.5,-1.7321,0;-3.5,-3.4641,0;-2.75,-3.8971,0;-1.25,-3.0311,0;

Duplicates ChEBI32813_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32813_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32813_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32813_s0_p0.sdf

Formula	C₅H₇N₃O₄
MW	173.13
InChIKey	VVHOUVWJCQOYGG-YLJUGPIVNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-6.75
logP	-0.4117
PSA	136.5
MR	38.7924
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.67317
PM7_Total_Energy_ev	-2448.80655
PM7_Electronic_Energy_ev	-11776.74981
PM7_Dipole_Debye	10.28833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.471
PM7_LUMO_Energy_ev	8.006
PM7_COSMO_Area_square_ang	189.02
PM7_COSMO_Volue_cubic_ang	191.91
PM7_Electron_Affinity_ev	-8.006
PM7_Ionization_Energy_ev	1.471
PM7_Energy_Gap_ev	9.477
PM7_Global_Hardness_ev	4.7385
PM7_Global_Softness_ev	0.21103724807428512
PM7_Chemical_Potential_ev	3.2675
PM7_Electronigativity_ev	-3.2675
PM7_Back_Donation_Energy_ev	-1.184625
PM7_Electrophilicity_ev	1.1265755249551546
OPENEYE_Name	(2~{S})-2-guanidinobutanedioate
SMILES	C(=O)(CC(C(=O)[O-])NC(=N)N)[O-]
Canonical_SMILES	NC(=N)N[C@H](C(=O)O)CC(=O)O
InChI	1/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-2/fC5H7N3O4/h6,8H,7H2/q-2
InChI_3D	1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1
AuxInfo	1/1/N:4,5,1,2,3,6,7,8,9,11,10,12/E:(6,7)(9,10)(11,12)/F:m/E:(9,10)(11,12)/rA:19cCCCCCNNNO-O-OOHHHHHHH/rB:;;s1;s2s4;w3;s3;s3s5;s1;s2;d1;d2;s4;s4;s5;s6;s7;s7;s8;/rC:;-.134,-2.2321,0;-2.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3,-1.7321,0;-3,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;-.134,-3.2321,0;1,0,0;.7321,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-3.5,-1.7321,0;-3.5,-3.4641,0;-2.75,-3.8971,0;-1.25,-3.0311,0;
Duplicates	ChEBI32813_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32813_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32813_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32813_s0_p0.sdf