CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI405237_s0_p0 (108736)

Formula C₅H₁₂N₄O₃

MW 176.17

InChIKey FSBIGDSBMBYOPN-XCNCYXPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.75

logP -1.3228

PSA 136.07

MR 42.0707

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.18867

PM7_Total_Energy_ev -2404.14625

PM7_Electronic_Energy_ev -13545.09363

PM7_Dipole_Debye 7.42701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.506

PM7_LUMO_Energy_ev -0.154

PM7_COSMO_Area_square_ang 181.59

PM7_COSMO_Volue_cubic_ang 198.11

PM7_Electron_Affinity_ev 0.154

PM7_Ionization_Energy_ev 9.506

PM7_Energy_Gap_ev 9.352

PM7_Global_Hardness_ev 4.676

PM7_Global_Softness_ev 0.21385799828913601

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -1.169

PM7_Electrophilicity_ev 2.4945359281437125

OPENEYE_Name (2~{S})-2-azaniumyl-4-guanidinooxy-butanoate

SMILES C(=O)(C(CCONC(=N)N)[NH3+])[O-]

Canonical_SMILES NC(=N)NOCC[C@@H](C(=O)O)[NH3+]

InChI 1/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/f/h6-7,9H,8H2

InChI_3D 1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,9,6,7,8,10,11,12/E:(7,8)(10,11)/F:m/E:(10,11)/rA:24cCCCCCNNNN+O-OOHHHHHHHHHHHH/rB:;;s3;s1s3;w2;s2;s2;s5;s1;d1;s4s8;s3;s3;s4;s4;s5;s6;s7;s7;s8;s9;s9;s9;/rC:;2.9641,-3.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;3.8301,-3.366,0;2.9641,-4.866,0;2.0981,-3.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;2.0981,-2.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;3.8301,-2.866,0;3.3971,-5.116,0;2.5311,-5.116,0;1.6651,-3.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI405237_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000405000-0000405249/ChEBI405237_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000405000-0000405249/ChEBI405237_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000405000-0000405249/ChEBI405237_s0_p0.sdf

Formula	C₅H₁₂N₄O₃
MW	176.17
InChIKey	FSBIGDSBMBYOPN-XCNCYXPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.75
logP	-1.3228
PSA	136.07
MR	42.0707
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.18867
PM7_Total_Energy_ev	-2404.14625
PM7_Electronic_Energy_ev	-13545.09363
PM7_Dipole_Debye	7.42701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.506
PM7_LUMO_Energy_ev	-0.154
PM7_COSMO_Area_square_ang	181.59
PM7_COSMO_Volue_cubic_ang	198.11
PM7_Electron_Affinity_ev	0.154
PM7_Ionization_Energy_ev	9.506
PM7_Energy_Gap_ev	9.352
PM7_Global_Hardness_ev	4.676
PM7_Global_Softness_ev	0.21385799828913601
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-1.169
PM7_Electrophilicity_ev	2.4945359281437125
OPENEYE_Name	(2~{S})-2-azaniumyl-4-guanidinooxy-butanoate
SMILES	C(=O)(C(CCONC(=N)N)[NH3+])[O-]
Canonical_SMILES	NC(=N)NOCC[C@@H](C(=O)O)[NH3+]
InChI	1/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/f/h6-7,9H,8H2
InChI_3D	1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,9,6,7,8,10,11,12/E:(7,8)(10,11)/F:m/E:(10,11)/rA:24cCCCCCNNNN+O-OOHHHHHHHHHHHH/rB:;;s3;s1s3;w2;s2;s2;s5;s1;d1;s4s8;s3;s3;s4;s4;s5;s6;s7;s7;s8;s9;s9;s9;/rC:;2.9641,-3.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;3.8301,-3.366,0;2.9641,-4.866,0;2.0981,-3.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;2.0981,-2.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;3.8301,-2.866,0;3.3971,-5.116,0;2.5311,-5.116,0;1.6651,-3.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI405237_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000405000-0000405249/ChEBI405237_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000405000-0000405249/ChEBI405237_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000405000-0000405249/ChEBI405237_s0_p0.sdf