CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02751_p0 (3021)

Formula C₃H₇N₃O₂

MW 117.11

InChIKey BPMFZUMJYQTVII-OBVIYLKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -5.82

logP -0.255

PSA 101.7

MR 27.4066

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.30485

PM7_Total_Energy_ev -1611.93257

PM7_Electronic_Energy_ev -6484.94805

PM7_Dipole_Debye 5.53598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev 1.14

PM7_COSMO_Area_square_ang 147.79

PM7_COSMO_Volue_cubic_ang 134.14

PM7_Electron_Affinity_ev -1.14

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 10.323

PM7_Global_Hardness_ev 5.1615

PM7_Global_Softness_ev 0.1937421292260002

PM7_Chemical_Potential_ev -4.0215

PM7_Electronigativity_ev 4.0215

PM7_Back_Donation_Energy_ev -1.290375

PM7_Electrophilicity_ev 1.566643635571055

OPENEYE_Name 2-guanidinoacetic acid

SMILES C(=O)(CN=C(N)N)O

Canonical_SMILES OC(=O)CN=C(N)N

InChI 1/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/f/h7H,4-5H2

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

AuxInfo 1/1/N:3,1,2,5,6,4,7,8/E:(4,5)(7,8)/F:3,1,2,5,6,4,8,7/E:(4,5)/rA:15nCCCNNNOOHHHHHHH/rB:;s1;d2s3;s2;s2;d1;s1;s3;s3;s5;s5;s6;s6;s8;/rC:;-2,-1.7321,0;-.5,-.866,0;-1,-1.7321,0;-2.5,-2.5981,0;-2.5,-.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-2.25,-3.0311,0;-3,-2.5981,0;-3,-.866,0;-2.25,-.433,0;-.25,1.299,0;

Duplicates DB02751_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02751_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02751_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02751_p0.sdf

Formula	C₃H₇N₃O₂
MW	117.11
InChIKey	BPMFZUMJYQTVII-OBVIYLKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-5.82
logP	-0.255
PSA	101.7
MR	27.4066
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.30485
PM7_Total_Energy_ev	-1611.93257
PM7_Electronic_Energy_ev	-6484.94805
PM7_Dipole_Debye	5.53598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	1.14
PM7_COSMO_Area_square_ang	147.79
PM7_COSMO_Volue_cubic_ang	134.14
PM7_Electron_Affinity_ev	-1.14
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	10.323
PM7_Global_Hardness_ev	5.1615
PM7_Global_Softness_ev	0.1937421292260002
PM7_Chemical_Potential_ev	-4.0215
PM7_Electronigativity_ev	4.0215
PM7_Back_Donation_Energy_ev	-1.290375
PM7_Electrophilicity_ev	1.566643635571055
OPENEYE_Name	2-guanidinoacetic acid
SMILES	C(=O)(CN=C(N)N)O
Canonical_SMILES	OC(=O)CN=C(N)N
InChI	1/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/f/h7H,4-5H2
InChI_3D	1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
AuxInfo	1/1/N:3,1,2,5,6,4,7,8/E:(4,5)(7,8)/F:3,1,2,5,6,4,8,7/E:(4,5)/rA:15nCCCNNNOOHHHHHHH/rB:;s1;d2s3;s2;s2;d1;s1;s3;s3;s5;s5;s6;s6;s8;/rC:;-2,-1.7321,0;-.5,-.866,0;-1,-1.7321,0;-2.5,-2.5981,0;-2.5,-.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-2.25,-3.0311,0;-3,-2.5981,0;-3,-.866,0;-2.25,-.433,0;-.25,1.299,0;
Duplicates	DB02751_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02751_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02751_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02751_p0.sdf