CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16344_s0_p0 (5571)

Formula C₃H₇N₃O₂

MW 117.11

InChIKey BPMFZUMJYQTVII-AQBJKXLCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 2

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 -5.14

logP -0.255

PSA 99.2

MR 27.4066

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.45219

PM7_Total_Energy_ev -1611.74992

PM7_Electronic_Energy_ev -6528.35151

PM7_Dipole_Debye 5.07695

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev 0.056

PM7_COSMO_Area_square_ang 147.1

PM7_COSMO_Volue_cubic_ang 134.69

PM7_Electron_Affinity_ev -0.056

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 9.269

PM7_Global_Hardness_ev 4.6345

PM7_Global_Softness_ev 0.21577300679684971

PM7_Chemical_Potential_ev -4.5785

PM7_Electronigativity_ev 4.5785

PM7_Back_Donation_Energy_ev -1.158625

PM7_Electrophilicity_ev 2.2615883320746573

OPENEYE_Name 2-guanidinoacetic acid

SMILES C(=O)(CNC(=N)N)O

Canonical_SMILES NC(=N)NCC(=O)O

InChI 1/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/f/h4,6-7H,5H2

InChI_3D 1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)

AuxInfo 1/1/N:3,1,2,4,5,6,7,8/E:(4,5)(7,8)/F:3,1,2,4,5,6,8,7/rA:15nCCCNNNOOHHHHHHH/rB:;s1;w2;s2;s2s3;d1;s1;s3;s3;s4;s5;s5;s6;s8;/rC:;-.5,-2.5981,0;-.5,-.866,0;.5,-2.5981,0;-1,-3.4641,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;.75,-2.1651,0;-.75,-3.8971,0;-1.5,-3.4641,0;-1.5,-1.7321,0;-.25,1.299,0;

Duplicates ChEBI16344_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16344_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16344_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16344_s0_p0.sdf

Formula	C₃H₇N₃O₂
MW	117.11
InChIKey	BPMFZUMJYQTVII-AQBJKXLCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	2
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	-5.14
logP	-0.255
PSA	99.2
MR	27.4066
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.45219
PM7_Total_Energy_ev	-1611.74992
PM7_Electronic_Energy_ev	-6528.35151
PM7_Dipole_Debye	5.07695
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	0.056
PM7_COSMO_Area_square_ang	147.1
PM7_COSMO_Volue_cubic_ang	134.69
PM7_Electron_Affinity_ev	-0.056
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	9.269
PM7_Global_Hardness_ev	4.6345
PM7_Global_Softness_ev	0.21577300679684971
PM7_Chemical_Potential_ev	-4.5785
PM7_Electronigativity_ev	4.5785
PM7_Back_Donation_Energy_ev	-1.158625
PM7_Electrophilicity_ev	2.2615883320746573
OPENEYE_Name	2-guanidinoacetic acid
SMILES	C(=O)(CNC(=N)N)O
Canonical_SMILES	NC(=N)NCC(=O)O
InChI	1/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/f/h4,6-7H,5H2
InChI_3D	1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
AuxInfo	1/1/N:3,1,2,4,5,6,7,8/E:(4,5)(7,8)/F:3,1,2,4,5,6,8,7/rA:15nCCCNNNOOHHHHHHH/rB:;s1;w2;s2;s2s3;d1;s1;s3;s3;s4;s5;s5;s6;s8;/rC:;-.5,-2.5981,0;-.5,-.866,0;.5,-2.5981,0;-1,-3.4641,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;.75,-2.1651,0;-.75,-3.8971,0;-1.5,-3.4641,0;-1.5,-1.7321,0;-.25,1.299,0;
Duplicates	ChEBI16344_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16344_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16344_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16344_s0_p0.sdf