CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187225_t0 (2529123)

Formula C₅H₄N₆

MW 148.13

InChIKey KKCLDPWLTMYUOQ-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP -0.3433

PSA 80.24

MR 35.2037

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.8823

PM7_Total_Energy_ev -1782.62505

PM7_Electronic_Energy_ev -8412.8154

PM7_Dipole_Debye 6.35177

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.882

PM7_LUMO_Energy_ev -1.853

PM7_COSMO_Area_square_ang 164.32

PM7_COSMO_Volue_cubic_ang 159.48

PM7_Electron_Affinity_ev 1.853

PM7_Ionization_Energy_ev 10.882

PM7_Energy_Gap_ev 9.029

PM7_Global_Hardness_ev 4.5145

PM7_Global_Softness_ev 0.22150847269908075

PM7_Chemical_Potential_ev -6.3675

PM7_Electronigativity_ev 6.3675

PM7_Back_Donation_Energy_ev -1.128625

PM7_Electrophilicity_ev 4.490536742717909

OPENEYE_Name 2-(1~{H}-tetrazol-5-yl)pyrazine

SMILES c1cnc(cn1)c2nnn[nH]2

Canonical_SMILES c1cnc(cn1)c1nnn[nH]1

InChI 1/C5H4N6/c1-2-7-4(3-6-1)5-8-10-11-9-5/h1-3H,(H,8,9,10,11)/f/h8H

InChI_3D 1S/C5H4N6/c1-2-7-4(3-6-1)5-8-10-11-9-5/h1-3H,(H,8,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,9,10/E:(8,9)(10,11)/F:1,2,3,4,5,6,7,11,8,10,9/rA:15nCCCCCNNNNNNHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;s8;d9;s5s10;s1;s2;s3;s11;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.5134,1.0904,0;4.186,1.8324,0;3.6901,2.7027,0;2.7066,2.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;2.3357,2.8328,0;

Duplicates CHEMBL5187225_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187225_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187225_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187225_t0.sdf

Formula	C₅H₄N₆
MW	148.13
InChIKey	KKCLDPWLTMYUOQ-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	-0.3433
PSA	80.24
MR	35.2037
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.8823
PM7_Total_Energy_ev	-1782.62505
PM7_Electronic_Energy_ev	-8412.8154
PM7_Dipole_Debye	6.35177
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.882
PM7_LUMO_Energy_ev	-1.853
PM7_COSMO_Area_square_ang	164.32
PM7_COSMO_Volue_cubic_ang	159.48
PM7_Electron_Affinity_ev	1.853
PM7_Ionization_Energy_ev	10.882
PM7_Energy_Gap_ev	9.029
PM7_Global_Hardness_ev	4.5145
PM7_Global_Softness_ev	0.22150847269908075
PM7_Chemical_Potential_ev	-6.3675
PM7_Electronigativity_ev	6.3675
PM7_Back_Donation_Energy_ev	-1.128625
PM7_Electrophilicity_ev	4.490536742717909
OPENEYE_Name	2-(1~{H}-tetrazol-5-yl)pyrazine
SMILES	c1cnc(cn1)c2nnn[nH]2
Canonical_SMILES	c1cnc(cn1)c1nnn[nH]1
InChI	1/C5H4N6/c1-2-7-4(3-6-1)5-8-10-11-9-5/h1-3H,(H,8,9,10,11)/f/h8H
InChI_3D	1S/C5H4N6/c1-2-7-4(3-6-1)5-8-10-11-9-5/h1-3H,(H,8,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,9,10/E:(8,9)(10,11)/F:1,2,3,4,5,6,7,11,8,10,9/rA:15nCCCCCNNNNNNHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;s8;d9;s5s10;s1;s2;s3;s11;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.5134,1.0904,0;4.186,1.8324,0;3.6901,2.7027,0;2.7066,2.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;2.3357,2.8328,0;
Duplicates	CHEMBL5187225_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187225_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187225_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187225_t0.sdf