CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16607_t0 (5763)

Formula C₃H₅N₃

MW 83.09

InChIKey QRZMXADUXZADTF-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.58

logP 0.5731

PSA 54.7

MR 22.9921

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.68615

PM7_Total_Energy_ev -993.72767

PM7_Electronic_Energy_ev -3773.65414

PM7_Dipole_Debye 2.85055

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.092

PM7_LUMO_Energy_ev 0.884

PM7_COSMO_Area_square_ang 113.2

PM7_COSMO_Volue_cubic_ang 98.48

PM7_Electron_Affinity_ev -0.884

PM7_Ionization_Energy_ev 8.092

PM7_Energy_Gap_ev 8.976

PM7_Global_Hardness_ev 4.488

PM7_Global_Softness_ev 0.22281639928698752

PM7_Chemical_Potential_ev -3.604

PM7_Electronigativity_ev 3.604

PM7_Back_Donation_Energy_ev -1.122

PM7_Electrophilicity_ev 1.4470606060606062

OPENEYE_Name 1~{H}-imidazol-4-amine

SMILES c1c(nc[nH]1)N

Canonical_SMILES Nc1c[nH]cn1

InChI 1/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)/f/h5H

InChI_3D 1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)

AuxInfo 1/1/N:1,2,3,6,5,4/F:m/rA:11nCCCNNNHHHHH/rB:;d1;d2s3;s1s2;s3;s1;s2;s5;s6;s6;/rC:;1.6196,0,0;.3065,-.9519,0;1.3079,-.9519,0;.8072,.5907,0;-.2824,-1.7601,0;-.4756,.1543,0;2.0953,.1539,0;.8064,1.0907,0;-.0796,-2.2172,0;-.7795,-1.7072,0;

Duplicates ChEBI16607_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16607_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16607_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16607_t0.sdf

Formula	C₃H₅N₃
MW	83.09
InChIKey	QRZMXADUXZADTF-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.58
logP	0.5731
PSA	54.7
MR	22.9921
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.68615
PM7_Total_Energy_ev	-993.72767
PM7_Electronic_Energy_ev	-3773.65414
PM7_Dipole_Debye	2.85055
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.092
PM7_LUMO_Energy_ev	0.884
PM7_COSMO_Area_square_ang	113.2
PM7_COSMO_Volue_cubic_ang	98.48
PM7_Electron_Affinity_ev	-0.884
PM7_Ionization_Energy_ev	8.092
PM7_Energy_Gap_ev	8.976
PM7_Global_Hardness_ev	4.488
PM7_Global_Softness_ev	0.22281639928698752
PM7_Chemical_Potential_ev	-3.604
PM7_Electronigativity_ev	3.604
PM7_Back_Donation_Energy_ev	-1.122
PM7_Electrophilicity_ev	1.4470606060606062
OPENEYE_Name	1~{H}-imidazol-4-amine
SMILES	c1c(nc[nH]1)N
Canonical_SMILES	Nc1c[nH]cn1
InChI	1/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)/f/h5H
InChI_3D	1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)
AuxInfo	1/1/N:1,2,3,6,5,4/F:m/rA:11nCCCNNNHHHHH/rB:;d1;d2s3;s1s2;s3;s1;s2;s5;s6;s6;/rC:;1.6196,0,0;.3065,-.9519,0;1.3079,-.9519,0;.8072,.5907,0;-.2824,-1.7601,0;-.4756,.1543,0;2.0953,.1539,0;.8064,1.0907,0;-.0796,-2.2172,0;-.7795,-1.7072,0;
Duplicates	ChEBI16607_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16607_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16607_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16607_t0.sdf