CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109394_p7 (10086)

Formula C₈H₇ClN₅

MW 208.63

InChIKey ZUWHHMZBEIEFGR-IGDVFPMRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 14

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 2.05

logP 1.54948

PSA 73.19

MR 51.7584

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 266.46208

PM7_Total_Energy_ev -2265.78343

PM7_Electronic_Energy_ev -12401.90627

PM7_Dipole_Debye 3.44882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.362

PM7_LUMO_Energy_ev -5.532

PM7_COSMO_Area_square_ang 223.15

PM7_COSMO_Volue_cubic_ang 227.47

PM7_Electron_Affinity_ev 5.532

PM7_Ionization_Energy_ev 13.362

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -9.447

PM7_Electronigativity_ev 9.447

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 11.397932183908045

OPENEYE_Name 2-(5-chloro-1-methyl-imidazol-2-yl)-1~{H}-imidazol-3-ium-4-carbonitrile

SMILES C(#N)c1c[nH]c([nH+]1)c2ncc(n2C)Cl

Canonical_SMILES N#Cc1c[nH]c([nH]1)c1ncc(n1C)Cl

InChI 1/C8H6ClN5/c1-14-6(9)4-12-8(14)7-11-3-5(2-10)13-7/h3-4H,1H3,(H,11,13)/p+1/fC8H7ClN5/h11,13H/q+1

InChI_3D 1S/C8H7ClN5/c1-14-6(9)4-12-8(14)7-11-3-5(2-10)13-7/h3-4,11,13H,1H3

AuxInfo 1/1/N:8,1,3,2,4,5,7,6,14,9,12,10,11,13/F:m/rA:21nCCCCCCCCNNN+NNClHHHHHHH/rB:;;s1d3;d2;;s6;;t1;s2d6;s4d7;s3s7;s5s6s8;s5;s2;s3;s8;s8;s8;s12;s11;/rC:4.8353,.951,0;;3.5777,2.2116,0;3.8842,1.2597,0;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;5.7865,.6424,0;1.0014,0,0;3.077,.669,0;2.5763,2.2116,0;.5007,1.5426,0;-1.2577,1.2606,0;-.2944,-.4041,0;3.8721,2.6157,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.2828,2.6164,0;3.0777,.169,0;

Duplicates CHEMBL109394_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109394_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109394_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109394_p7.sdf

Formula	C₈H₇ClN₅
MW	208.63
InChIKey	ZUWHHMZBEIEFGR-IGDVFPMRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	14
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	2.05
logP	1.54948
PSA	73.19
MR	51.7584
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	266.46208
PM7_Total_Energy_ev	-2265.78343
PM7_Electronic_Energy_ev	-12401.90627
PM7_Dipole_Debye	3.44882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.362
PM7_LUMO_Energy_ev	-5.532
PM7_COSMO_Area_square_ang	223.15
PM7_COSMO_Volue_cubic_ang	227.47
PM7_Electron_Affinity_ev	5.532
PM7_Ionization_Energy_ev	13.362
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-9.447
PM7_Electronigativity_ev	9.447
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	11.397932183908045
OPENEYE_Name	2-(5-chloro-1-methyl-imidazol-2-yl)-1~{H}-imidazol-3-ium-4-carbonitrile
SMILES	C(#N)c1c[nH]c([nH+]1)c2ncc(n2C)Cl
Canonical_SMILES	N#Cc1c[nH]c([nH]1)c1ncc(n1C)Cl
InChI	1/C8H6ClN5/c1-14-6(9)4-12-8(14)7-11-3-5(2-10)13-7/h3-4H,1H3,(H,11,13)/p+1/fC8H7ClN5/h11,13H/q+1
InChI_3D	1S/C8H7ClN5/c1-14-6(9)4-12-8(14)7-11-3-5(2-10)13-7/h3-4,11,13H,1H3
AuxInfo	1/1/N:8,1,3,2,4,5,7,6,14,9,12,10,11,13/F:m/rA:21nCCCCCCCCNNN+NNClHHHHHHH/rB:;;s1d3;d2;;s6;;t1;s2d6;s4d7;s3s7;s5s6s8;s5;s2;s3;s8;s8;s8;s12;s11;/rC:4.8353,.951,0;;3.5777,2.2116,0;3.8842,1.2597,0;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;5.7865,.6424,0;1.0014,0,0;3.077,.669,0;2.5763,2.2116,0;.5007,1.5426,0;-1.2577,1.2606,0;-.2944,-.4041,0;3.8721,2.6157,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.2828,2.6164,0;3.0777,.169,0;
Duplicates	CHEMBL109394_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109394_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109394_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109394_p7.sdf