CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110252_p7 (11075)

Formula C₇H₉N₄

MW 149.18

InChIKey SYHSDNRUMJWQDK-QAFQRESTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 1.3224

PSA 60.26

MR 42.0981

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.67076

PM7_Total_Energy_ev -1718.61121

PM7_Electronic_Energy_ev -8944.72299

PM7_Dipole_Debye 5.1689

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.345

PM7_LUMO_Energy_ev -4.962

PM7_COSMO_Area_square_ang 183.59

PM7_COSMO_Volue_cubic_ang 178.01

PM7_Electron_Affinity_ev 4.962

PM7_Ionization_Energy_ev 13.345

PM7_Energy_Gap_ev 8.383

PM7_Global_Hardness_ev 4.1915

PM7_Global_Softness_ev 0.23857807467493738

PM7_Chemical_Potential_ev -9.1535

PM7_Electronigativity_ev 9.1535

PM7_Back_Donation_Energy_ev -1.047875

PM7_Electrophilicity_ev 9.994818352618394

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

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

Canonical_SMILES Cc1c[nH]c([nH]1)c1ncc[nH]1

InChI 1/C7H8N4/c1-5-4-10-7(11-5)6-8-2-3-9-6/h2-4H,1H3,(H,8,9)(H,10,11)/p+1/fC7H9N4/h8,10-11H/q+1

InChI_3D 1S/C7H9N4/c1-5-4-10-7(11-5)6-8-2-3-9-6/h2-4,10-11H,1H3,(H,8,9)

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,10,11,9/E:(2,3)(8,9)/F:7,2,1,3,4,5,6,10,8,11,9/rA:20nCCCCCCCNN+NNHHHHHHHHH/rB:d1;;d3;;s5;s4;s1d5;s4d6;s2s5;s3s6;s1;s2;s3;s7;s7;s7;s10;s11;s9;/rC:;-.3065,.9519,0;3.5777,2.2116,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;4.8353,.951,0;1.0014,0,0;3.077,.669,0;.5007,1.5426,0;2.5763,2.2116,0;-.2944,-.4041,0;-.7821,1.1062,0;3.8721,2.6157,0;4.9897,1.4266,0;5.3109,.7967,0;4.681,.4754,0;.4999,2.0426,0;2.2828,2.6164,0;3.0777,.169,0;

Duplicates CHEMBL110252_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110252_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110252_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110252_p7.sdf

Formula	C₇H₉N₄
MW	149.18
InChIKey	SYHSDNRUMJWQDK-QAFQRESTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	1.3224
PSA	60.26
MR	42.0981
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.67076
PM7_Total_Energy_ev	-1718.61121
PM7_Electronic_Energy_ev	-8944.72299
PM7_Dipole_Debye	5.1689
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.345
PM7_LUMO_Energy_ev	-4.962
PM7_COSMO_Area_square_ang	183.59
PM7_COSMO_Volue_cubic_ang	178.01
PM7_Electron_Affinity_ev	4.962
PM7_Ionization_Energy_ev	13.345
PM7_Energy_Gap_ev	8.383
PM7_Global_Hardness_ev	4.1915
PM7_Global_Softness_ev	0.23857807467493738
PM7_Chemical_Potential_ev	-9.1535
PM7_Electronigativity_ev	9.1535
PM7_Back_Donation_Energy_ev	-1.047875
PM7_Electrophilicity_ev	9.994818352618394
OPENEYE_Name	2-(1~{H}-imidazol-2-yl)-4-methyl-1~{H}-imidazol-3-ium
SMILES	c1c[nH]c(n1)c2[nH+]c(c[nH]2)C
Canonical_SMILES	Cc1c[nH]c([nH]1)c1ncc[nH]1
InChI	1/C7H8N4/c1-5-4-10-7(11-5)6-8-2-3-9-6/h2-4H,1H3,(H,8,9)(H,10,11)/p+1/fC7H9N4/h8,10-11H/q+1
InChI_3D	1S/C7H9N4/c1-5-4-10-7(11-5)6-8-2-3-9-6/h2-4,10-11H,1H3,(H,8,9)
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,10,11,9/E:(2,3)(8,9)/F:7,2,1,3,4,5,6,10,8,11,9/rA:20nCCCCCCCNN+NNHHHHHHHHH/rB:d1;;d3;;s5;s4;s1d5;s4d6;s2s5;s3s6;s1;s2;s3;s7;s7;s7;s10;s11;s9;/rC:;-.3065,.9519,0;3.5777,2.2116,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;4.8353,.951,0;1.0014,0,0;3.077,.669,0;.5007,1.5426,0;2.5763,2.2116,0;-.2944,-.4041,0;-.7821,1.1062,0;3.8721,2.6157,0;4.9897,1.4266,0;5.3109,.7967,0;4.681,.4754,0;.4999,2.0426,0;2.2828,2.6164,0;3.0777,.169,0;
Duplicates	CHEMBL110252_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110252_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110252_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110252_p7.sdf