CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185768 (2527567)

Formula C₁₀H₁₀N₂

MW 158.2

InChIKey WTWDYIRAELZONQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.1807

PSA 17.82

MR 48.53

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.68523

PM7_Total_Energy_ev -1734.7666

PM7_Electronic_Energy_ev -9655.4519

PM7_Dipole_Debye 4.94647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 194.64

PM7_COSMO_Volue_cubic_ang 199.3

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 8.634

PM7_Global_Hardness_ev 4.317

PM7_Global_Softness_ev 0.23164234422052352

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -1.07925

PM7_Electrophilicity_ev 2.767262450776002

OPENEYE_Name 5-methyl-1-phenyl-imidazole

SMILES c1ccc(cc1)n2cncc2C

Canonical_SMILES Cc1cncn1c1ccccc1

InChI 1/C10H10N2/c1-9-7-11-8-12(9)10-5-3-2-4-6-10/h2-8H,1H3

InChI_3D 1S/C10H10N2/c1-9-7-11-8-12(9)10-5-3-2-4-6-10/h2-8H,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,6,7,9,8,11,12/E:(3,4)(5,6)/rA:22nCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s6d7;s7s8s9;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;/rC:.4961,4.553,0;1.3644,4.0568,0;-.3706,4.0542,0;1.3659,3.0516,0;-.3691,3.049,0;;1.3131,.9519,0;.4992,2.5426,0;-.3065,.9519,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;.4953,5.053,0;1.7966,4.3081,0;-.8037,4.3041,0;1.8,2.8036,0;-.8025,2.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;

Duplicates CHEMBL5185768

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185768.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185768.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185768.sdf

Formula	C₁₀H₁₀N₂
MW	158.2
InChIKey	WTWDYIRAELZONQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.1807
PSA	17.82
MR	48.53
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.68523
PM7_Total_Energy_ev	-1734.7666
PM7_Electronic_Energy_ev	-9655.4519
PM7_Dipole_Debye	4.94647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	194.64
PM7_COSMO_Volue_cubic_ang	199.3
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	8.634
PM7_Global_Hardness_ev	4.317
PM7_Global_Softness_ev	0.23164234422052352
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-1.07925
PM7_Electrophilicity_ev	2.767262450776002
OPENEYE_Name	5-methyl-1-phenyl-imidazole
SMILES	c1ccc(cc1)n2cncc2C
Canonical_SMILES	Cc1cncn1c1ccccc1
InChI	1/C10H10N2/c1-9-7-11-8-12(9)10-5-3-2-4-6-10/h2-8H,1H3
InChI_3D	1S/C10H10N2/c1-9-7-11-8-12(9)10-5-3-2-4-6-10/h2-8H,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,6,7,9,8,11,12/E:(3,4)(5,6)/rA:22nCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s6d7;s7s8s9;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;/rC:.4961,4.553,0;1.3644,4.0568,0;-.3706,4.0542,0;1.3659,3.0516,0;-.3691,3.049,0;;1.3131,.9519,0;.4992,2.5426,0;-.3065,.9519,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;.4953,5.053,0;1.7966,4.3081,0;-.8037,4.3041,0;1.8,2.8036,0;-.8025,2.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;
Duplicates	CHEMBL5185768
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185768.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185768.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185768.sdf