CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109662_p0_t1 (10396)

Formula C₈H₈N₅

MW 174.18

InChIKey NIMDJGNDGKKWCB-ASDJTACSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 1.19408

PSA 84.05

MR 46.8131

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 255.46805

PM7_Total_Energy_ev -2013.12735

PM7_Electronic_Energy_ev -10733.92517

PM7_Dipole_Debye 9.67681

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.664

PM7_LUMO_Energy_ev -5.319

PM7_COSMO_Area_square_ang 209.13

PM7_COSMO_Volue_cubic_ang 206.19

PM7_Electron_Affinity_ev 5.319

PM7_Ionization_Energy_ev 13.664

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -9.4915

PM7_Electronigativity_ev 9.4915

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 10.7955149490713

OPENEYE_Name 2-(5-methyl-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole-5-carbonitrile

SMILES C(#N)c1cnc([nH]1)c2[nH]c(c[nH+]2)C

Canonical_SMILES N#Cc1cnc([nH]1)c1[nH]cc([nH]1)C

InChI 1/C8H7N5/c1-5-3-10-7(12-5)8-11-4-6(2-9)13-8/h3-4H,1H3,(H,10,12)(H,11,13)/p+1/fC8H8N5/h10,12-13H/q+1

InChI_3D 1S/C8H8N5/c1-5-3-10-7(12-5)8-11-4-6(2-9)13-8/h3-4,10,12H,1H3,(H,11,13)

AuxInfo 1/1/N:8,1,3,2,5,4,7,6,9,13,10,12,11/F:m/rA:21nCCCCCCCCNNNNN+HHHHHHHH/rB:;;s1d2;d3;;s6;s5;t1;s2d6;s4s6;s5s7;s3d7;s2;s3;s8;s8;s8;s11;s12;s13;/rC:-1.2577,1.2606,0;;3.5777,2.2116,0;-.3065,.9519,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;4.8353,.951,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;3.077,.669,0;2.5763,2.2116,0;-.2944,-.4041,0;3.8721,2.6157,0;4.9897,1.4266,0;5.3109,.7967,0;4.681,.4754,0;.4999,2.0426,0;3.0777,.169,0;2.2828,2.6164,0;

Duplicates CHEMBL109662_p0_t1;CHEMBL109662_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p0_t1.sdf

Formula	C₈H₈N₅
MW	174.18
InChIKey	NIMDJGNDGKKWCB-ASDJTACSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	1.19408
PSA	84.05
MR	46.8131
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	255.46805
PM7_Total_Energy_ev	-2013.12735
PM7_Electronic_Energy_ev	-10733.92517
PM7_Dipole_Debye	9.67681
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.664
PM7_LUMO_Energy_ev	-5.319
PM7_COSMO_Area_square_ang	209.13
PM7_COSMO_Volue_cubic_ang	206.19
PM7_Electron_Affinity_ev	5.319
PM7_Ionization_Energy_ev	13.664
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-9.4915
PM7_Electronigativity_ev	9.4915
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	10.7955149490713
OPENEYE_Name	2-(5-methyl-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole-5-carbonitrile
SMILES	C(#N)c1cnc([nH]1)c2[nH]c(c[nH+]2)C
Canonical_SMILES	N#Cc1cnc([nH]1)c1[nH]cc([nH]1)C
InChI	1/C8H7N5/c1-5-3-10-7(12-5)8-11-4-6(2-9)13-8/h3-4H,1H3,(H,10,12)(H,11,13)/p+1/fC8H8N5/h10,12-13H/q+1
InChI_3D	1S/C8H8N5/c1-5-3-10-7(12-5)8-11-4-6(2-9)13-8/h3-4,10,12H,1H3,(H,11,13)
AuxInfo	1/1/N:8,1,3,2,5,4,7,6,9,13,10,12,11/F:m/rA:21nCCCCCCCCNNNNN+HHHHHHHH/rB:;;s1d2;d3;;s6;s5;t1;s2d6;s4s6;s5s7;s3d7;s2;s3;s8;s8;s8;s11;s12;s13;/rC:-1.2577,1.2606,0;;3.5777,2.2116,0;-.3065,.9519,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;4.8353,.951,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;3.077,.669,0;2.5763,2.2116,0;-.2944,-.4041,0;3.8721,2.6157,0;4.9897,1.4266,0;5.3109,.7967,0;4.681,.4754,0;.4999,2.0426,0;3.0777,.169,0;2.2828,2.6164,0;
Duplicates	CHEMBL109662_p0_t1;CHEMBL109662_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p0_t1.sdf