CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109662_p7_t0 (10397)

Formula C₈H₈N₅

MW 174.18

InChIKey NIMDJGNDGKKWCB-HKARJERSNA-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 254.38946

PM7_Total_Energy_ev -2013.17391

PM7_Electronic_Energy_ev -10728.09601

PM7_Dipole_Debye 12.07419

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.655

PM7_LUMO_Energy_ev -5.265

PM7_COSMO_Area_square_ang 209.48

PM7_COSMO_Volue_cubic_ang 204.17

PM7_Electron_Affinity_ev 5.265

PM7_Ionization_Energy_ev 13.655

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -9.46

PM7_Electronigativity_ev 9.46

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 10.666460071513708

OPENEYE_Name 2-(4-methyl-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

Canonical_SMILES N#Cc1c[nH]c(n1)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/h10-12H/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:8,1,3,2,5,4,7,6,9,13,12,11,10/F:m/rA:21nCCCCCCCCNNN+NNHHHHHHHH/rB:;;s1d2;d3;;s6;s5;t1;s4d6;s5d7;s2s6;s3s7;s2;s3;s8;s8;s8;s12;s13;s11;/rC:-.2824,-1.7601,0;;3.8842,1.2597,0;.3065,-.9519,0;4.1907,.3078,0;1.6196,0,0;2.5711,.3078,0;5.1418,-.0009,0;-.8712,-2.5684,0;1.3079,-.9519,0;3.3835,-.2829,0;.8072,.5907,0;2.8828,1.2597,0;-.4756,.1543,0;4.1786,1.6638,0;5.2962,.4747,0;4.9875,-.4765,0;5.6174,-.1552,0;.8064,1.0907,0;2.5893,1.6645,0;3.3842,-.7829,0;

Duplicates CHEMBL109662_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p7_t0.sdf

Formula	C₈H₈N₅
MW	174.18
InChIKey	NIMDJGNDGKKWCB-HKARJERSNA-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	254.38946
PM7_Total_Energy_ev	-2013.17391
PM7_Electronic_Energy_ev	-10728.09601
PM7_Dipole_Debye	12.07419
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.655
PM7_LUMO_Energy_ev	-5.265
PM7_COSMO_Area_square_ang	209.48
PM7_COSMO_Volue_cubic_ang	204.17
PM7_Electron_Affinity_ev	5.265
PM7_Ionization_Energy_ev	13.655
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-9.46
PM7_Electronigativity_ev	9.46
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	10.666460071513708
OPENEYE_Name	2-(4-methyl-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
Canonical_SMILES	N#Cc1c[nH]c(n1)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/h10-12H/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:8,1,3,2,5,4,7,6,9,13,12,11,10/F:m/rA:21nCCCCCCCCNNN+NNHHHHHHHH/rB:;;s1d2;d3;;s6;s5;t1;s4d6;s5d7;s2s6;s3s7;s2;s3;s8;s8;s8;s12;s13;s11;/rC:-.2824,-1.7601,0;;3.8842,1.2597,0;.3065,-.9519,0;4.1907,.3078,0;1.6196,0,0;2.5711,.3078,0;5.1418,-.0009,0;-.8712,-2.5684,0;1.3079,-.9519,0;3.3835,-.2829,0;.8072,.5907,0;2.8828,1.2597,0;-.4756,.1543,0;4.1786,1.6638,0;5.2962,.4747,0;4.9875,-.4765,0;5.6174,-.1552,0;.8064,1.0907,0;2.5893,1.6645,0;3.3842,-.7829,0;
Duplicates	CHEMBL109662_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109662_p7_t0.sdf