CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105487_t0 (5692)

Formula C₁₅H₁₂N₂

MW 220.27

InChIKey RADFITYEEZIPNJ-WYUMXYHSNA-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 95.64091

PM7_Total_Energy_ev -2375.18838

PM7_Electronic_Energy_ev -15599.18388

PM7_Dipole_Debye 3.98204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 248.69

PM7_COSMO_Volue_cubic_ang 274.64

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.905

PM7_Global_Hardness_ev 3.9525

PM7_Global_Softness_ev 0.2530044275774826

PM7_Chemical_Potential_ev -4.6165

PM7_Electronigativity_ev 4.6165

PM7_Back_Donation_Energy_ev -0.988125

PM7_Electrophilicity_ev 2.6960243200506007

OPENEYE_Name 4-[1-(1-naphthyl)vinyl]-1~{H}-imidazole

SMILES c1ccc2c(c1)cccc2C(=C)c3c[nH]cn3

Canonical_SMILES C=C(c1cccc2c1cccc2)c1c[nH]cn1

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/h16H

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;d9s13;s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s17;/rC:-3.7953,-4.0061,0;-2.7949,-4.1099,0;-3.4345,-.5501,0;-4.2009,-3.0915,0;-2.2003,-3.2991,0;-4.0228,-1.3648,0;-2.4343,-.6552,0;;1.6196,0,0;-3.616,-2.2783,0;-2.6158,-2.3834,0;-2.0225,-1.5749,0;.3065,-.9519,0;.1232,-2.6742,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-4.0892,-4.4106,0;-2.5923,-4.567,0;-3.6386,-.0937,0;-4.6982,-3.0401,0;-1.703,-3.3507,0;-4.5202,-1.3132,0;-2.1409,-.2504,0;-.4756,.1543,0;2.0953,.1539,0;.6204,-2.7271,0;-.1713,-3.0783,0;.8064,1.0907,0;

Duplicates CHEMBL105487_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105487_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105487_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105487_t0.sdf

Formula	C₁₅H₁₂N₂
MW	220.27
InChIKey	RADFITYEEZIPNJ-WYUMXYHSNA-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	95.64091
PM7_Total_Energy_ev	-2375.18838
PM7_Electronic_Energy_ev	-15599.18388
PM7_Dipole_Debye	3.98204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	248.69
PM7_COSMO_Volue_cubic_ang	274.64
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.905
PM7_Global_Hardness_ev	3.9525
PM7_Global_Softness_ev	0.2530044275774826
PM7_Chemical_Potential_ev	-4.6165
PM7_Electronigativity_ev	4.6165
PM7_Back_Donation_Energy_ev	-0.988125
PM7_Electrophilicity_ev	2.6960243200506007
OPENEYE_Name	4-[1-(1-naphthyl)vinyl]-1~{H}-imidazole
SMILES	c1ccc2c(c1)cccc2C(=C)c3c[nH]cn3
Canonical_SMILES	C=C(c1cccc2c1cccc2)c1c[nH]cn1
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/h16H
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;d9s13;s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s17;/rC:-3.7953,-4.0061,0;-2.7949,-4.1099,0;-3.4345,-.5501,0;-4.2009,-3.0915,0;-2.2003,-3.2991,0;-4.0228,-1.3648,0;-2.4343,-.6552,0;;1.6196,0,0;-3.616,-2.2783,0;-2.6158,-2.3834,0;-2.0225,-1.5749,0;.3065,-.9519,0;.1232,-2.6742,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-4.0892,-4.4106,0;-2.5923,-4.567,0;-3.6386,-.0937,0;-4.6982,-3.0401,0;-1.703,-3.3507,0;-4.5202,-1.3132,0;-2.1409,-.2504,0;-.4756,.1543,0;2.0953,.1539,0;.6204,-2.7271,0;-.1713,-3.0783,0;.8064,1.0907,0;
Duplicates	CHEMBL105487_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105487_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105487_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105487_t0.sdf