CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102669_t1 (2808)

Formula C₁₆H₁₄N₂

MW 234.3

InChIKey VDVBKYMIYSQNPM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

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 3.46

logP 4.0145

PSA 28.68

MR 75.4787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.71654

PM7_Total_Energy_ev -2525.32546

PM7_Electronic_Energy_ev -17455.86557

PM7_Dipole_Debye 4.8812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 263.44

PM7_COSMO_Volue_cubic_ang 295.79

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 2.798341847069249

OPENEYE_Name 5-[(~{E})-1-(1-naphthyl)prop-1-enyl]-1~{H}-imidazole

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

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

InChI 1/C16H14N2/c1-2-13(16-10-17-11-18-16)15-9-5-7-12-6-3-4-8-14(12)15/h2-11H,1H3,(H,17,18)/f/h18H

InChI_3D 1S/C16H14N2/c1-2-13(16-10-17-11-18-16)15-9-5-7-12-6-3-4-8-14(12)15/h2-11H,1H3,(H,17,18)/b13-2+

AuxInfo 1/1/N:16,14,1,2,3,4,6,5,7,8,9,10,15,11,12,13,18,17/F:m/rA:32nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d7s11;d8;;s12s13w14;s14;s9s13;s8d9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s16;s16;s16;s17;/rC:-5.4201,1.0167,0;-4.6712,1.6879,0;-3.0993,-1.5694,0;-5.2115,.0381,0;-3.7138,1.3805,0;-4.0538,-1.2553,0;-2.3512,-.8972,0;;1.3131,.9519,0;-4.2607,-.2769,0;-3.5126,.3953,0;-2.5577,.0891,0;-.3065,.9519,0;-1.466,2.2386,0;-1.2577,1.2606,0;-.7231,2.908,0;.5007,1.5426,0;1.0014,0,0;-5.8955,1.1716,0;-4.7754,2.1769,0;-2.9965,-2.0588,0;-5.584,-.2955,0;-3.3414,1.7143,0;-4.4261,-1.5889,0;-1.876,-1.0527,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.9416,2.3929,0;-.3884,2.5366,0;-1.0578,3.2795,0;-.3516,3.2427,0;.4999,2.0426,0;

Duplicates CHEMBL102669_t1;CHEMBL322844_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102669_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102669_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102669_t1.sdf

Formula	C₁₆H₁₄N₂
MW	234.3
InChIKey	VDVBKYMIYSQNPM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
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	3.46
logP	4.0145
PSA	28.68
MR	75.4787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.71654
PM7_Total_Energy_ev	-2525.32546
PM7_Electronic_Energy_ev	-17455.86557
PM7_Dipole_Debye	4.8812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	263.44
PM7_COSMO_Volue_cubic_ang	295.79
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	2.798341847069249
OPENEYE_Name	5-[(~{E})-1-(1-naphthyl)prop-1-enyl]-1~{H}-imidazole
SMILES	c1ccc2c(c1)cccc2C(=CC)c3cnc[nH]3
Canonical_SMILES	C/C=C(c1cccc2c1cccc2)/c1cnc[nH]1
InChI	1/C16H14N2/c1-2-13(16-10-17-11-18-16)15-9-5-7-12-6-3-4-8-14(12)15/h2-11H,1H3,(H,17,18)/f/h18H
InChI_3D	1S/C16H14N2/c1-2-13(16-10-17-11-18-16)15-9-5-7-12-6-3-4-8-14(12)15/h2-11H,1H3,(H,17,18)/b13-2+
AuxInfo	1/1/N:16,14,1,2,3,4,6,5,7,8,9,10,15,11,12,13,18,17/F:m/rA:32nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d7s11;d8;;s12s13w14;s14;s9s13;s8d9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s16;s16;s16;s17;/rC:-5.4201,1.0167,0;-4.6712,1.6879,0;-3.0993,-1.5694,0;-5.2115,.0381,0;-3.7138,1.3805,0;-4.0538,-1.2553,0;-2.3512,-.8972,0;;1.3131,.9519,0;-4.2607,-.2769,0;-3.5126,.3953,0;-2.5577,.0891,0;-.3065,.9519,0;-1.466,2.2386,0;-1.2577,1.2606,0;-.7231,2.908,0;.5007,1.5426,0;1.0014,0,0;-5.8955,1.1716,0;-4.7754,2.1769,0;-2.9965,-2.0588,0;-5.584,-.2955,0;-3.3414,1.7143,0;-4.4261,-1.5889,0;-1.876,-1.0527,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.9416,2.3929,0;-.3884,2.5366,0;-1.0578,3.2795,0;-.3516,3.2427,0;.4999,2.0426,0;
Duplicates	CHEMBL102669_t1;CHEMBL322844_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102669_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102669_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102669_t1.sdf