CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04581 (4888)

Formula C₁₀H₁₀N₂

MW 158.2

InChIKey KKKDZZRICRFGSD-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 2

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 1.66

logP 1.9314

PSA 17.82

MR 47.976

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.99899

PM7_Total_Energy_ev -1734.58698

PM7_Electronic_Energy_ev -9550.7521

PM7_Dipole_Debye 5.03165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 197.82

PM7_COSMO_Volue_cubic_ang 204.71

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 9.133

PM7_Global_Hardness_ev 4.5665

PM7_Global_Softness_ev 0.21898609438300667

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -1.141625

PM7_Electrophilicity_ev 2.583521980729224

OPENEYE_Name 1-benzylimidazole

SMILES c1ccc(cc1)Cn2ccnc2

Canonical_SMILES c1ccc(cc1)Cn1cncc1

InChI 1/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2

InChI_3D 1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,8,9,11,12/E:(2,3)(4,5)/rA:22nCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s9;s6d8;s7s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;/rC:.4946,5.553,0;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;.4976,3.5426,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;.4938,6.053,0;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 DB04581

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04581.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04581.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04581.sdf

Formula	C₁₀H₁₀N₂
MW	158.2
InChIKey	KKKDZZRICRFGSD-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	2
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	1.66
logP	1.9314
PSA	17.82
MR	47.976
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.99899
PM7_Total_Energy_ev	-1734.58698
PM7_Electronic_Energy_ev	-9550.7521
PM7_Dipole_Debye	5.03165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	197.82
PM7_COSMO_Volue_cubic_ang	204.71
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	9.133
PM7_Global_Hardness_ev	4.5665
PM7_Global_Softness_ev	0.21898609438300667
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-1.141625
PM7_Electrophilicity_ev	2.583521980729224
OPENEYE_Name	1-benzylimidazole
SMILES	c1ccc(cc1)Cn2ccnc2
Canonical_SMILES	c1ccc(cc1)Cn1cncc1
InChI	1/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2
InChI_3D	1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,8,9,11,12/E:(2,3)(4,5)/rA:22nCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s9;s6d8;s7s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;/rC:.4946,5.553,0;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;.4976,3.5426,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;.4938,6.053,0;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	DB04581
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04581.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04581.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04581.sdf