CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08369 (7963)

Formula C₁₆H₁₄N₂

MW 234.3

InChIKey DLYMRVCQTVOYEW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

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 3.52

logP 3.5984

PSA 17.82

MR 73.412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.01982

PM7_Total_Energy_ev -2525.38909

PM7_Electronic_Energy_ev -16580.26265

PM7_Dipole_Debye 5.07056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 276.37

PM7_COSMO_Volue_cubic_ang 298.41

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.8032221719457016

OPENEYE_Name 1-[(4-phenylphenyl)methyl]imidazole

SMILES c1ccc(cc1)c2ccc(cc2)Cn3ccnc3

Canonical_SMILES c1ccc(cc1)c1ccc(cc1)Cn1ccnc1

InChI 1/C16H14N2/c1-2-4-15(5-3-1)16-8-6-14(7-9-16)12-18-11-10-17-13-18/h1-11,13H,12H2

InChI_3D 1S/C16H14N2/c1-2-4-15(5-3-1)16-8-6-14(7-9-16)12-18-11-10-17-13-18/h1-11,13H,12H2

AuxInfo 1/0/N:1,2,3,4,5,8,9,6,7,10,11,16,12,15,13,14,17,18/E:(2,3)(4,5)(6,7)(8,9)/rA:32nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s15;s10d12;s11s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;/rC:.49,8.5634,0;1.3582,8.0672,0;-.3768,8.0646,0;1.3598,7.062,0;-.3752,7.0594,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;1.3131,.9519,0;.493,6.553,0;.4946,5.553,0;.4976,3.5426,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;.4892,9.0634,0;1.7905,8.3185,0;-.8098,8.3145,0;1.7939,6.814,0;-.8086,6.81,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates DB08369

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08369.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08369.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08369.sdf

Formula	C₁₆H₁₄N₂
MW	234.3
InChIKey	DLYMRVCQTVOYEW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
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	3.52
logP	3.5984
PSA	17.82
MR	73.412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.01982
PM7_Total_Energy_ev	-2525.38909
PM7_Electronic_Energy_ev	-16580.26265
PM7_Dipole_Debye	5.07056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	276.37
PM7_COSMO_Volue_cubic_ang	298.41
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.8032221719457016
OPENEYE_Name	1-[(4-phenylphenyl)methyl]imidazole
SMILES	c1ccc(cc1)c2ccc(cc2)Cn3ccnc3
Canonical_SMILES	c1ccc(cc1)c1ccc(cc1)Cn1ccnc1
InChI	1/C16H14N2/c1-2-4-15(5-3-1)16-8-6-14(7-9-16)12-18-11-10-17-13-18/h1-11,13H,12H2
InChI_3D	1S/C16H14N2/c1-2-4-15(5-3-1)16-8-6-14(7-9-16)12-18-11-10-17-13-18/h1-11,13H,12H2
AuxInfo	1/0/N:1,2,3,4,5,8,9,6,7,10,11,16,12,15,13,14,17,18/E:(2,3)(4,5)(6,7)(8,9)/rA:32nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s15;s10d12;s11s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;/rC:.49,8.5634,0;1.3582,8.0672,0;-.3768,8.0646,0;1.3598,7.062,0;-.3752,7.0594,0;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;1.3131,.9519,0;.493,6.553,0;.4946,5.553,0;.4976,3.5426,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;.4892,9.0634,0;1.7905,8.3185,0;-.8098,8.3145,0;1.7939,6.814,0;-.8086,6.81,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	DB08369
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08369.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08369.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08369.sdf