CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38071 (12246)

Formula C₃H₅N₅

MW 111.11

InChIKey VZXTWGWHSMCWGA-ZSOSKALJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.49

logP 0.1984

PSA 90.71

MR 28.6358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.27615

PM7_Total_Energy_ev -1366.70252

PM7_Electronic_Energy_ev -5794.07446

PM7_Dipole_Debye 2.09316

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.895

PM7_LUMO_Energy_ev -0.28

PM7_COSMO_Area_square_ang 133.93

PM7_COSMO_Volue_cubic_ang 121.36

PM7_Electron_Affinity_ev 0.28

PM7_Ionization_Energy_ev 9.895

PM7_Energy_Gap_ev 9.615

PM7_Global_Hardness_ev 4.8075

PM7_Global_Softness_ev 0.2080083203328133

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -1.201875

PM7_Electrophilicity_ev 2.691903926157046

OPENEYE_Name 1,3,5-triazine-2,4-diamine

SMILES c1nc(nc(n1)N)N

Canonical_SMILES Nc1ncnc(n1)N

InChI 1/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)/f/h4-5H2

InChI_3D 1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)

AuxInfo 1/1/N:1,2,3,7,8,4,5,6/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:13nCCCNNNNNHHHHH/rB:;;d1s2;s1d3;d2s3;s2;s3;s1;s7;s7;s8;s8;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;2.6025,.4974,0;-.4337,.2487,0;1.3005,-2.7527,0;.4345,-2.7527,0;2.604,.9974,0;3.0348,.2462,0;

Duplicates ChEBI38071

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38071.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38071.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38071.sdf

Formula	C₃H₅N₅
MW	111.11
InChIKey	VZXTWGWHSMCWGA-ZSOSKALJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.49
logP	0.1984
PSA	90.71
MR	28.6358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.27615
PM7_Total_Energy_ev	-1366.70252
PM7_Electronic_Energy_ev	-5794.07446
PM7_Dipole_Debye	2.09316
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.895
PM7_LUMO_Energy_ev	-0.28
PM7_COSMO_Area_square_ang	133.93
PM7_COSMO_Volue_cubic_ang	121.36
PM7_Electron_Affinity_ev	0.28
PM7_Ionization_Energy_ev	9.895
PM7_Energy_Gap_ev	9.615
PM7_Global_Hardness_ev	4.8075
PM7_Global_Softness_ev	0.2080083203328133
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-1.201875
PM7_Electrophilicity_ev	2.691903926157046
OPENEYE_Name	1,3,5-triazine-2,4-diamine
SMILES	c1nc(nc(n1)N)N
Canonical_SMILES	Nc1ncnc(n1)N
InChI	1/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)/f/h4-5H2
InChI_3D	1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)
AuxInfo	1/1/N:1,2,3,7,8,4,5,6/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:13nCCCNNNNNHHHHH/rB:;;d1s2;s1d3;d2s3;s2;s3;s1;s7;s7;s8;s8;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;2.6025,.4974,0;-.4337,.2487,0;1.3005,-2.7527,0;.4345,-2.7527,0;2.604,.9974,0;3.0348,.2462,0;
Duplicates	ChEBI38071
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38071.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38071.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38071.sdf