CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110072_p0_t1 (10860)

Formula C₈H₅N₆

MW 185.17

InChIKey AIISTRZFMKYLQT-LUNQGXSTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 0.75736

PSA 107.84

MR 46.5621

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 313.75944

PM7_Total_Energy_ev -2157.19072

PM7_Electronic_Energy_ev -11161.3201

PM7_Dipole_Debye 4.77298

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.034

PM7_LUMO_Energy_ev -5.883

PM7_COSMO_Area_square_ang 215.89

PM7_COSMO_Volue_cubic_ang 211.99

PM7_Electron_Affinity_ev 5.883

PM7_Ionization_Energy_ev 14.034

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -9.9585

PM7_Electronigativity_ev 9.9585

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 12.166816617592934

OPENEYE_Name 2-(5-cyano-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#N

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

InChI 1/C8H4N6/c9-1-5-3-11-7(13-5)8-12-4-6(2-10)14-8/h3-4H,(H,11,13)(H,12,14)/p+1/fC8H5N6/h11,13-14H/q+1

InChI_3D 1S/C8H5N6/c9-1-5-3-11-7(13-5)8-12-4-6(2-10)14-8/h3-4,11,13H,(H,12,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,14,12,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:2,1,4,3,6,5,8,7,10,9,14,11,13,12/rA:19nCCCCCCCCNNNNNN+HHHHH/rB:;;;s1d3;s2d4;;s7;t1;t2;s3d7;s5s7;s6s8;s4d8;s3;s4;s12;s13;s14;/rC:-1.2577,1.2606,0;4.8353,.951,0;;3.5777,2.2116,0;-.3065,.9519,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;-2.2089,1.5692,0;5.7865,.6424,0;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;.4999,2.0426,0;3.0777,.169,0;2.2828,2.6164,0;

Duplicates CHEMBL110072_p0_t1;CHEMBL110072_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p0_t1.sdf

Formula	C₈H₅N₆
MW	185.17
InChIKey	AIISTRZFMKYLQT-LUNQGXSTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	0.75736
PSA	107.84
MR	46.5621
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	313.75944
PM7_Total_Energy_ev	-2157.19072
PM7_Electronic_Energy_ev	-11161.3201
PM7_Dipole_Debye	4.77298
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.034
PM7_LUMO_Energy_ev	-5.883
PM7_COSMO_Area_square_ang	215.89
PM7_COSMO_Volue_cubic_ang	211.99
PM7_Electron_Affinity_ev	5.883
PM7_Ionization_Energy_ev	14.034
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-9.9585
PM7_Electronigativity_ev	9.9585
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	12.166816617592934
OPENEYE_Name	2-(5-cyano-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#N
Canonical_SMILES	N#Cc1cnc([nH]1)c1[nH]cc([nH]1)C#N
InChI	1/C8H4N6/c9-1-5-3-11-7(13-5)8-12-4-6(2-10)14-8/h3-4H,(H,11,13)(H,12,14)/p+1/fC8H5N6/h11,13-14H/q+1
InChI_3D	1S/C8H5N6/c9-1-5-3-11-7(13-5)8-12-4-6(2-10)14-8/h3-4,11,13H,(H,12,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,14,12,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:2,1,4,3,6,5,8,7,10,9,14,11,13,12/rA:19nCCCCCCCCNNNNNN+HHHHH/rB:;;;s1d3;s2d4;;s7;t1;t2;s3d7;s5s7;s6s8;s4d8;s3;s4;s12;s13;s14;/rC:-1.2577,1.2606,0;4.8353,.951,0;;3.5777,2.2116,0;-.3065,.9519,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;-2.2089,1.5692,0;5.7865,.6424,0;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;.4999,2.0426,0;3.0777,.169,0;2.2828,2.6164,0;
Duplicates	CHEMBL110072_p0_t1;CHEMBL110072_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p0_t1.sdf