CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111165_p7 (12129)

Formula C₈H₈N₅

MW 174.18

InChIKey VSQGZQQACMAMOX-YSQJVTGSNA-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 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 0.89608

PSA 73.19

MR 46.7484

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 265.73461

PM7_Total_Energy_ev -2012.6671

PM7_Electronic_Energy_ev -10946.14527

PM7_Dipole_Debye 1.70292

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.586

PM7_LUMO_Energy_ev -5.345

PM7_COSMO_Area_square_ang 205.62

PM7_COSMO_Volue_cubic_ang 205.43

PM7_Electron_Affinity_ev 5.345

PM7_Ionization_Energy_ev 13.586

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -9.4655

PM7_Electronigativity_ev 9.4655

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 10.871943969178497

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

SMILES C(#N)c1cn(c([nH+]1)c2ncc[nH]2)C

Canonical_SMILES N#Cc1cn(c([nH]1)c1ncc[nH]1)C

InChI 1/C8H7N5/c1-13-5-6(4-9)12-8(13)7-10-2-3-11-7/h2-3,5H,1H3,(H,10,11)/p+1/fC8H8N5/h10,12H/q+1

InChI_3D 1S/C8H8N5/c1-13-5-6(4-9)12-8(13)7-10-2-3-11-7/h2-3,5,12H,1H3,(H,10,11)

AuxInfo 1/1/N:8,2,3,1,4,5,6,7,9,10,12,11,13/E:(2,3)(10,11)/F:8,3,2,1,4,5,6,7,9,12,10,11,13/rA:21nCCCCCCCCNNN+NNHHHHHHHH/rB:;d2;;s1d4;;s6;;t1;s2d6;s5d7;s3s6;s4s7s8;s2;s3;s4;s8;s8;s8;s12;s11;/rC:4.1676,3.0154,0;;-.3065,.9519,0;3.8864,1.2571,0;3.5774,2.2081,0;1.3131,.9519,0;2.2646,1.2597,0;3.0732,-.3294,0;4.7579,3.8226,0;1.0014,0,0;2.5771,2.2142,0;.5007,1.5426,0;3.0747,.6706,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3617,1.1019,0;2.5732,-.3286,0;3.5732,-.3301,0;3.0724,-.8294,0;.4999,2.0426,0;2.2849,2.62,0;

Duplicates CHEMBL111165_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111165_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111165_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111165_p7.sdf

Formula	C₈H₈N₅
MW	174.18
InChIKey	VSQGZQQACMAMOX-YSQJVTGSNA-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	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	0.89608
PSA	73.19
MR	46.7484
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	265.73461
PM7_Total_Energy_ev	-2012.6671
PM7_Electronic_Energy_ev	-10946.14527
PM7_Dipole_Debye	1.70292
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.586
PM7_LUMO_Energy_ev	-5.345
PM7_COSMO_Area_square_ang	205.62
PM7_COSMO_Volue_cubic_ang	205.43
PM7_Electron_Affinity_ev	5.345
PM7_Ionization_Energy_ev	13.586
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-9.4655
PM7_Electronigativity_ev	9.4655
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	10.871943969178497
OPENEYE_Name	2-(1~{H}-imidazol-2-yl)-1-methyl-imidazol-3-ium-4-carbonitrile
SMILES	C(#N)c1cn(c([nH+]1)c2ncc[nH]2)C
Canonical_SMILES	N#Cc1cn(c([nH]1)c1ncc[nH]1)C
InChI	1/C8H7N5/c1-13-5-6(4-9)12-8(13)7-10-2-3-11-7/h2-3,5H,1H3,(H,10,11)/p+1/fC8H8N5/h10,12H/q+1
InChI_3D	1S/C8H8N5/c1-13-5-6(4-9)12-8(13)7-10-2-3-11-7/h2-3,5,12H,1H3,(H,10,11)
AuxInfo	1/1/N:8,2,3,1,4,5,6,7,9,10,12,11,13/E:(2,3)(10,11)/F:8,3,2,1,4,5,6,7,9,12,10,11,13/rA:21nCCCCCCCCNNN+NNHHHHHHHH/rB:;d2;;s1d4;;s6;;t1;s2d6;s5d7;s3s6;s4s7s8;s2;s3;s4;s8;s8;s8;s12;s11;/rC:4.1676,3.0154,0;;-.3065,.9519,0;3.8864,1.2571,0;3.5774,2.2081,0;1.3131,.9519,0;2.2646,1.2597,0;3.0732,-.3294,0;4.7579,3.8226,0;1.0014,0,0;2.5771,2.2142,0;.5007,1.5426,0;3.0747,.6706,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3617,1.1019,0;2.5732,-.3286,0;3.5732,-.3301,0;3.0724,-.8294,0;.4999,2.0426,0;2.2849,2.62,0;
Duplicates	CHEMBL111165_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111165_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111165_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111165_p7.sdf