CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103933 (4050)

Formula C₄H₇N₅O

MW 141.13

InChIKey AKXSLZTTZLVFLZ-WQDBGGICNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 0.0199

PSA 85.83

MR 33.8861

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.75716

PM7_Total_Energy_ev -1811.21984

PM7_Electronic_Energy_ev -8609.15357

PM7_Dipole_Debye 2.0655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -0.247

PM7_COSMO_Area_square_ang 163.89

PM7_COSMO_Volue_cubic_ang 155.37

PM7_Electron_Affinity_ev 0.247

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 9.16

PM7_Global_Hardness_ev 4.58

PM7_Global_Softness_ev 0.2183406113537118

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -1.145

PM7_Electrophilicity_ev 2.543660371179039

OPENEYE_Name 5-amino-~{N}-methyl-1,2,4-triazole-1-carboxamide

SMILES c1nc(n(n1)C(=O)NC)N

Canonical_SMILES CNC(=O)n1ncnc1N

InChI 1/C4H7N5O/c1-6-4(10)9-3(5)7-2-8-9/h2H,1H3,(H,6,10)(H2,5,7,8)/f/h6H,5H2

InChI_3D 1S/C4H7N5O/c1-6-4(10)9-3(5)7-2-8-9/h2H,1H3,(H,6,10)(H2,5,7,8)

AuxInfo 1/1/N:4,1,2,3,8,9,5,6,7,10/F:m/rA:17nCCCCNNNNNOHHHHHHH/rB:;;;s1d2;d1;s2s3s6;s2;s3s4;d3;s1;s4;s4;s4;s8;s8;s9;/rC:;-1.308,.9518,0;-.5022,2.5426,0;.3615,4.0439,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;.363,3.0439,0;-1.369,3.0413,0;.2934,-.4049,0;.8615,4.0447,0;-.1385,4.0432,0;.3607,4.5439,0;-2.3633,1.7495,0;-2.6306,.9257,0;.7964,2.7946,0;

Duplicates CHEMBL103933

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103933.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103933.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103933.sdf

Formula	C₄H₇N₅O
MW	141.13
InChIKey	AKXSLZTTZLVFLZ-WQDBGGICNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	0.0199
PSA	85.83
MR	33.8861
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.75716
PM7_Total_Energy_ev	-1811.21984
PM7_Electronic_Energy_ev	-8609.15357
PM7_Dipole_Debye	2.0655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-0.247
PM7_COSMO_Area_square_ang	163.89
PM7_COSMO_Volue_cubic_ang	155.37
PM7_Electron_Affinity_ev	0.247
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	9.16
PM7_Global_Hardness_ev	4.58
PM7_Global_Softness_ev	0.2183406113537118
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-1.145
PM7_Electrophilicity_ev	2.543660371179039
OPENEYE_Name	5-amino-~{N}-methyl-1,2,4-triazole-1-carboxamide
SMILES	c1nc(n(n1)C(=O)NC)N
Canonical_SMILES	CNC(=O)n1ncnc1N
InChI	1/C4H7N5O/c1-6-4(10)9-3(5)7-2-8-9/h2H,1H3,(H,6,10)(H2,5,7,8)/f/h6H,5H2
InChI_3D	1S/C4H7N5O/c1-6-4(10)9-3(5)7-2-8-9/h2H,1H3,(H,6,10)(H2,5,7,8)
AuxInfo	1/1/N:4,1,2,3,8,9,5,6,7,10/F:m/rA:17nCCCCNNNNNOHHHHHHH/rB:;;;s1d2;d1;s2s3s6;s2;s3s4;d3;s1;s4;s4;s4;s8;s8;s9;/rC:;-1.308,.9518,0;-.5022,2.5426,0;.3615,4.0439,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;.363,3.0439,0;-1.369,3.0413,0;.2934,-.4049,0;.8615,4.0447,0;-.1385,4.0432,0;.3607,4.5439,0;-2.3633,1.7495,0;-2.6306,.9257,0;.7964,2.7946,0;
Duplicates	CHEMBL103933
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103933.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103933.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103933.sdf