CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183487 (98303)

Formula C₈H₁₀N₆

MW 190.21

InChIKey BZSQQLRJLYADLW-UPROMKGGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 1.0482

PSA 92.51

MR 52.3748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.90681

PM7_Total_Energy_ev -2232.70664

PM7_Electronic_Energy_ev -12484.47956

PM7_Dipole_Debye 2.89853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.154

PM7_LUMO_Energy_ev -0.402

PM7_COSMO_Area_square_ang 221.53

PM7_COSMO_Volue_cubic_ang 221.09

PM7_Electron_Affinity_ev 0.402

PM7_Ionization_Energy_ev 8.154

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -4.278

PM7_Electronigativity_ev 4.278

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 2.360846749226006

OPENEYE_Name ~{N}3-(2-pyridylmethyl)-1~{H}-1,2,4-triazole-3,5-diamine

SMILES c1ccnc(c1)CNc2nc([nH]n2)N

Canonical_SMILES Nc1[nH]nc(n1)NCc1ccccn1

InChI 1/C8H10N6/c9-7-12-8(14-13-7)11-5-6-3-1-2-4-10-6/h1-4H,5H2,(H4,9,11,12,13,14)/f/h11,13H,9H2

InChI_3D 1S/C8H10N6/c9-7-12-8(14-13-7)11-5-6-3-1-2-4-10-6/h1-4H,5H2,(H4,9,11,12,13,14)

AuxInfo 1/1/N:1,2,3,4,8,5,7,6,13,9,14,10,12,11/F:m/rA:24nCCCCCCCCNNNNNNHHHHHHHHHH/rB:d1;s1;s2;d3;;;s5;d4s5;s6d7;d6;s7s11;s7;s6s8;s1;s2;s3;s4;s8;s8;s12;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.467,1.995,0;5.0485,1.6548,0;1.735,2.0001,0;0,2.0104,0;4.3827,2.4008,0;3.5676,.9985,0;4.5498,.7876,0;6.0432,1.758,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;4.7531,.3307,0;6.2471,2.2145,0;6.3365,1.3531,0;2.604,2.9976,0;

Duplicates ChEBI183487

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183487.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183487.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183487.sdf

Formula	C₈H₁₀N₆
MW	190.21
InChIKey	BZSQQLRJLYADLW-UPROMKGGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	1.0482
PSA	92.51
MR	52.3748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.90681
PM7_Total_Energy_ev	-2232.70664
PM7_Electronic_Energy_ev	-12484.47956
PM7_Dipole_Debye	2.89853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.154
PM7_LUMO_Energy_ev	-0.402
PM7_COSMO_Area_square_ang	221.53
PM7_COSMO_Volue_cubic_ang	221.09
PM7_Electron_Affinity_ev	0.402
PM7_Ionization_Energy_ev	8.154
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-4.278
PM7_Electronigativity_ev	4.278
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	2.360846749226006
OPENEYE_Name	~{N}3-(2-pyridylmethyl)-1~{H}-1,2,4-triazole-3,5-diamine
SMILES	c1ccnc(c1)CNc2nc([nH]n2)N
Canonical_SMILES	Nc1[nH]nc(n1)NCc1ccccn1
InChI	1/C8H10N6/c9-7-12-8(14-13-7)11-5-6-3-1-2-4-10-6/h1-4H,5H2,(H4,9,11,12,13,14)/f/h11,13H,9H2
InChI_3D	1S/C8H10N6/c9-7-12-8(14-13-7)11-5-6-3-1-2-4-10-6/h1-4H,5H2,(H4,9,11,12,13,14)
AuxInfo	1/1/N:1,2,3,4,8,5,7,6,13,9,14,10,12,11/F:m/rA:24nCCCCCCCCNNNNNNHHHHHHHHHH/rB:d1;s1;s2;d3;;;s5;d4s5;s6d7;d6;s7s11;s7;s6s8;s1;s2;s3;s4;s8;s8;s12;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.467,1.995,0;5.0485,1.6548,0;1.735,2.0001,0;0,2.0104,0;4.3827,2.4008,0;3.5676,.9985,0;4.5498,.7876,0;6.0432,1.758,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;4.7531,.3307,0;6.2471,2.2145,0;6.3365,1.3531,0;2.604,2.9976,0;
Duplicates	ChEBI183487
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183487.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183487.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183487.sdf