CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15968_s0_p0 (5309)

Formula C₄H₉N₃O₂

MW 131.13

InChIKey KMXXSJLYVJEBHI-WXQAPKLBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.71

logP 0.1351

PSA 99.2

MR 32.2136

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.97967

PM7_Total_Energy_ev -1761.86605

PM7_Electronic_Energy_ev -7697.80876

PM7_Dipole_Debye 4.11346

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev 0.297

PM7_COSMO_Area_square_ang 166.46

PM7_COSMO_Volue_cubic_ang 156.44

PM7_Electron_Affinity_ev -0.297

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 9.405

PM7_Global_Hardness_ev 4.7025

PM7_Global_Softness_ev 0.2126528442317916

PM7_Chemical_Potential_ev -4.4055

PM7_Electronigativity_ev 4.4055

PM7_Back_Donation_Energy_ev -1.175625

PM7_Electrophilicity_ev 2.063628947368421

OPENEYE_Name 3-guanidinopropanoic acid

SMILES C(=O)(CCNC(=N)N)O

Canonical_SMILES NC(=N)NCCC(=O)O

InChI 1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)/f/h5,7-8H,6H2

InChI_3D 1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,9/E:(5,6)(8,9)/F:3,4,1,2,5,6,7,9,8/rA:18nCCCCNNNOOHHHHHHHHH/rB:;s1;s3;w2;s2;s2s4;d1;s1;s3;s3;s4;s4;s5;s6;s6;s7;s9;/rC:;-1,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;0,-3.4641,0;-1.5,-4.3301,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.25,-3.0311,0;-1.25,-4.7631,0;-2,-4.3301,0;-2,-2.5981,0;-.25,1.299,0;

Duplicates ChEBI15968_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15968_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15968_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15968_s0_p0.sdf

Formula	C₄H₉N₃O₂
MW	131.13
InChIKey	KMXXSJLYVJEBHI-WXQAPKLBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.71
logP	0.1351
PSA	99.2
MR	32.2136
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.97967
PM7_Total_Energy_ev	-1761.86605
PM7_Electronic_Energy_ev	-7697.80876
PM7_Dipole_Debye	4.11346
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	0.297
PM7_COSMO_Area_square_ang	166.46
PM7_COSMO_Volue_cubic_ang	156.44
PM7_Electron_Affinity_ev	-0.297
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	9.405
PM7_Global_Hardness_ev	4.7025
PM7_Global_Softness_ev	0.2126528442317916
PM7_Chemical_Potential_ev	-4.4055
PM7_Electronigativity_ev	4.4055
PM7_Back_Donation_Energy_ev	-1.175625
PM7_Electrophilicity_ev	2.063628947368421
OPENEYE_Name	3-guanidinopropanoic acid
SMILES	C(=O)(CCNC(=N)N)O
Canonical_SMILES	NC(=N)NCCC(=O)O
InChI	1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)/f/h5,7-8H,6H2
InChI_3D	1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,9/E:(5,6)(8,9)/F:3,4,1,2,5,6,7,9,8/rA:18nCCCCNNNOOHHHHHHHHH/rB:;s1;s3;w2;s2;s2s4;d1;s1;s3;s3;s4;s4;s5;s6;s6;s7;s9;/rC:;-1,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;0,-3.4641,0;-1.5,-4.3301,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.25,-3.0311,0;-1.25,-4.7631,0;-2,-4.3301,0;-2,-2.5981,0;-.25,1.299,0;
Duplicates	ChEBI15968_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15968_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15968_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15968_s0_p0.sdf