CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105487_t1 (5693)

Formula C₁₅H₁₂N₂

MW 220.27

InChIKey RADFITYEEZIPNJ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.6244

PSA 28.68

MR 70.6717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.79673

PM7_Total_Energy_ev -2375.18315

PM7_Electronic_Energy_ev -15576.93742

PM7_Dipole_Debye 3.9967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 249.68

PM7_COSMO_Volue_cubic_ang 275.36

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 2.8820278199291858

OPENEYE_Name 5-[1-(1-naphthyl)vinyl]-1~{H}-imidazole

SMILES c1ccc2c(c1)cccc2C(=C)c3cnc[nH]3

Canonical_SMILES C=C(c1cccc2c1cccc2)c1cnc[nH]1

InChI 1/C15H12N2/c1-11(15-9-16-10-17-15)13-8-4-6-12-5-2-3-7-14(12)13/h2-10H,1H2,(H,16,17)/f/h17H

InChI_3D 1S/C15H12N2/c1-11(15-9-16-10-17-15)13-8-4-6-12-5-2-3-7-14(12)13/h2-10H,1H2,(H,16,17)

AuxInfo 1/1/N:14,1,2,3,4,6,5,7,8,9,15,10,12,11,13,17,16/F:m/rA:29nCCCCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d7s11;d8;;s12s13d14;s9s13;s8d9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;/rC:-4.4838,3.902,0;-4.2717,2.9189,0;-1.0867,4.6326,0;-3.7404,4.5716,0;-3.3163,2.6055,0;-2.0438,4.9388,0;-.8759,3.6493,0;;1.3131,.9519,0;-2.7858,4.2683,0;-2.575,3.285,0;-1.6222,2.9722,0;-.3065,.9519,0;-2.0006,.5911,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-4.9596,4.0557,0;-4.6433,2.5842,0;-.7162,4.9684,0;-3.8461,5.0603,0;-3.2108,2.1168,0;-2.1493,5.4275,0;-.3999,3.4961,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.8964,.1021,0;-2.4762,.7455,0;.4999,2.0426,0;

Duplicates CHEMBL105487_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105487_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105487_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105487_t1.sdf

Formula	C₁₅H₁₂N₂
MW	220.27
InChIKey	RADFITYEEZIPNJ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.6244
PSA	28.68
MR	70.6717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.79673
PM7_Total_Energy_ev	-2375.18315
PM7_Electronic_Energy_ev	-15576.93742
PM7_Dipole_Debye	3.9967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	249.68
PM7_COSMO_Volue_cubic_ang	275.36
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	2.8820278199291858
OPENEYE_Name	5-[1-(1-naphthyl)vinyl]-1~{H}-imidazole
SMILES	c1ccc2c(c1)cccc2C(=C)c3cnc[nH]3
Canonical_SMILES	C=C(c1cccc2c1cccc2)c1cnc[nH]1
InChI	1/C15H12N2/c1-11(15-9-16-10-17-15)13-8-4-6-12-5-2-3-7-14(12)13/h2-10H,1H2,(H,16,17)/f/h17H
InChI_3D	1S/C15H12N2/c1-11(15-9-16-10-17-15)13-8-4-6-12-5-2-3-7-14(12)13/h2-10H,1H2,(H,16,17)
AuxInfo	1/1/N:14,1,2,3,4,6,5,7,8,9,15,10,12,11,13,17,16/F:m/rA:29nCCCCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d7s11;d8;;s12s13d14;s9s13;s8d9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;/rC:-4.4838,3.902,0;-4.2717,2.9189,0;-1.0867,4.6326,0;-3.7404,4.5716,0;-3.3163,2.6055,0;-2.0438,4.9388,0;-.8759,3.6493,0;;1.3131,.9519,0;-2.7858,4.2683,0;-2.575,3.285,0;-1.6222,2.9722,0;-.3065,.9519,0;-2.0006,.5911,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-4.9596,4.0557,0;-4.6433,2.5842,0;-.7162,4.9684,0;-3.8461,5.0603,0;-3.2108,2.1168,0;-2.1493,5.4275,0;-.3999,3.4961,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.8964,.1021,0;-2.4762,.7455,0;.4999,2.0426,0;
Duplicates	CHEMBL105487_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105487_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105487_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105487_t1.sdf