CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110072_p7_t0 (10861)

Formula C₈H₅N₆

MW 185.17

InChIKey AIISTRZFMKYLQT-YTURDYJWNA-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 312.54338

PM7_Total_Energy_ev -2157.24314

PM7_Electronic_Energy_ev -11155.82838

PM7_Dipole_Debye 6.41775

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.016

PM7_LUMO_Energy_ev -5.853

PM7_COSMO_Area_square_ang 216.17

PM7_COSMO_Volue_cubic_ang 211.37

PM7_Electron_Affinity_ev 5.853

PM7_Ionization_Energy_ev 14.016

PM7_Energy_Gap_ev 8.163

PM7_Global_Hardness_ev 4.0815

PM7_Global_Softness_ev 0.24500796275878967

PM7_Chemical_Potential_ev -9.9345

PM7_Electronigativity_ev 9.9345

PM7_Back_Donation_Energy_ev -1.020375

PM7_Electrophilicity_ev 12.090443495038588

OPENEYE_Name 2-(4-cyano-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole-4-carbonitrile

SMILES C(#N)c1c[nH]c(n1)c2[nH+]c(c[nH]2)C#N

Canonical_SMILES N#Cc1c[nH]c(n1)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/h11-13H/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:1,2,3,4,5,6,7,8,9,10,13,14,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:2,1,4,3,6,5,8,7,10,9,14,13,12,11/rA:19nCCCCCCCCNNNN+NNHHHHH/rB:;;;s1d3;s2d4;;s7;t1;t2;s5d7;s6d8;s3s7;s4s8;s3;s4;s13;s14;s12;/rC:-.2824,-1.7601,0;5.1418,-.0009,0;;3.8842,1.2597,0;.3065,-.9519,0;4.1907,.3078,0;1.6196,0,0;2.5711,.3078,0;-.8712,-2.5684,0;6.093,-.3095,0;1.3079,-.9519,0;3.3835,-.2829,0;.8072,.5907,0;2.8828,1.2597,0;-.4756,.1543,0;4.1786,1.6638,0;.8064,1.0907,0;2.5893,1.6645,0;3.3842,-.7829,0;

Duplicates CHEMBL110072_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p7_t0.sdf

Formula	C₈H₅N₆
MW	185.17
InChIKey	AIISTRZFMKYLQT-YTURDYJWNA-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	312.54338
PM7_Total_Energy_ev	-2157.24314
PM7_Electronic_Energy_ev	-11155.82838
PM7_Dipole_Debye	6.41775
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.016
PM7_LUMO_Energy_ev	-5.853
PM7_COSMO_Area_square_ang	216.17
PM7_COSMO_Volue_cubic_ang	211.37
PM7_Electron_Affinity_ev	5.853
PM7_Ionization_Energy_ev	14.016
PM7_Energy_Gap_ev	8.163
PM7_Global_Hardness_ev	4.0815
PM7_Global_Softness_ev	0.24500796275878967
PM7_Chemical_Potential_ev	-9.9345
PM7_Electronigativity_ev	9.9345
PM7_Back_Donation_Energy_ev	-1.020375
PM7_Electrophilicity_ev	12.090443495038588
OPENEYE_Name	2-(4-cyano-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole-4-carbonitrile
SMILES	C(#N)c1c[nH]c(n1)c2[nH+]c(c[nH]2)C#N
Canonical_SMILES	N#Cc1c[nH]c(n1)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/h11-13H/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:1,2,3,4,5,6,7,8,9,10,13,14,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:2,1,4,3,6,5,8,7,10,9,14,13,12,11/rA:19nCCCCCCCCNNNN+NNHHHHH/rB:;;;s1d3;s2d4;;s7;t1;t2;s5d7;s6d8;s3s7;s4s8;s3;s4;s13;s14;s12;/rC:-.2824,-1.7601,0;5.1418,-.0009,0;;3.8842,1.2597,0;.3065,-.9519,0;4.1907,.3078,0;1.6196,0,0;2.5711,.3078,0;-.8712,-2.5684,0;6.093,-.3095,0;1.3079,-.9519,0;3.3835,-.2829,0;.8072,.5907,0;2.8828,1.2597,0;-.4756,.1543,0;4.1786,1.6638,0;.8064,1.0907,0;2.5893,1.6645,0;3.3842,-.7829,0;
Duplicates	CHEMBL110072_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110072_p7_t0.sdf