CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18415_s0_p0_t0 (7023)

Formula C₃H₆N₂O₂

MW 102.09

InChIKey LLKCTZRWBHOKFF-BCPQCFKBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -4.1

logP -0.2417

PSA 73.18

MR 24.6992

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.09077

PM7_Total_Energy_ev -1412.06929

PM7_Electronic_Energy_ev -5234.05319

PM7_Dipole_Debye 1.68061

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev 0.269

PM7_COSMO_Area_square_ang 135.41

PM7_COSMO_Volue_cubic_ang 121.15

PM7_Electron_Affinity_ev -0.269

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 9.655

PM7_Global_Hardness_ev 4.8275

PM7_Global_Softness_ev 0.20714655618850336

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -1.206875

PM7_Electrophilicity_ev 2.1522446659761783

OPENEYE_Name 2-methanimidamidoacetic acid

SMILES C(=N)NCC(=O)O

Canonical_SMILES OC(=O)CNC=N

InChI 1/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)/f/h4-6H

InChI_3D 1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)

AuxInfo 1/1/N:3,1,2,4,5,6,7/E:(6,7)/F:3,1,2,4,5,7,6/rA:13nCCCNNOOHHHHHH/rB:;s2;w1;s1s3;d2;s2;s1;s3;s3;s4;s5;s7;/rC:;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1.5,2.5981,0;0,3.4641,0;.5,0,0;.433,1.4821,0;-.433,1.9821,0;-.25,-1.299,0;-1,.866,0;.25,3.8971,0;

Duplicates ChEBI18415_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18415_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18415_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18415_s0_p0_t0.sdf

Formula	C₃H₆N₂O₂
MW	102.09
InChIKey	LLKCTZRWBHOKFF-BCPQCFKBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-4.1
logP	-0.2417
PSA	73.18
MR	24.6992
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.09077
PM7_Total_Energy_ev	-1412.06929
PM7_Electronic_Energy_ev	-5234.05319
PM7_Dipole_Debye	1.68061
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	0.269
PM7_COSMO_Area_square_ang	135.41
PM7_COSMO_Volue_cubic_ang	121.15
PM7_Electron_Affinity_ev	-0.269
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	9.655
PM7_Global_Hardness_ev	4.8275
PM7_Global_Softness_ev	0.20714655618850336
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-1.206875
PM7_Electrophilicity_ev	2.1522446659761783
OPENEYE_Name	2-methanimidamidoacetic acid
SMILES	C(=N)NCC(=O)O
Canonical_SMILES	OC(=O)CNC=N
InChI	1/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)/f/h4-6H
InChI_3D	1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)
AuxInfo	1/1/N:3,1,2,4,5,6,7/E:(6,7)/F:3,1,2,4,5,7,6/rA:13nCCCNNOOHHHHHH/rB:;s2;w1;s1s3;d2;s2;s1;s3;s3;s4;s5;s7;/rC:;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1.5,2.5981,0;0,3.4641,0;.5,0,0;.433,1.4821,0;-.433,1.9821,0;-.25,-1.299,0;-1,.866,0;.25,3.8971,0;
Duplicates	ChEBI18415_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18415_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18415_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18415_s0_p0_t0.sdf