CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102669_t0 (2807)

Formula C₁₆H₁₄N₂

MW 234.3

InChIKey VDVBKYMIYSQNPM-HCKMINDGNA-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 85.05622

PM7_Total_Energy_ev -2525.35477

PM7_Electronic_Energy_ev -17461.50384

PM7_Dipole_Debye 3.10444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 262.65

PM7_COSMO_Volue_cubic_ang 294.76

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 7.905

PM7_Global_Hardness_ev 3.9525

PM7_Global_Softness_ev 0.2530044275774826

PM7_Chemical_Potential_ev -4.5465

PM7_Electronigativity_ev 4.5465

PM7_Back_Donation_Energy_ev -0.988125

PM7_Electrophilicity_ev 2.6148845351043644

OPENEYE_Name 4-[(~{E})-1-(1-naphthyl)prop-1-enyl]-1~{H}-imidazole

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

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

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/h17H

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;d9s13;s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s16;s16;s16;s18;/rC:-1.3436,-5.7924,0;-1.749,-4.872,0;1.8355,-4.3897,0;-.3487,-5.8981,0;-1.1594,-4.0574,0;1.2404,-5.1994,0;1.429,-3.4699,0;;1.6196,0,0;.2461,-5.0922,0;-.1604,-4.1723,0;.4273,-3.3598,0;.3065,-.9519,0;-1.2767,-1.6543,0;-.2824,-1.7601,0;-1.6823,-.7402,0;1.3079,-.9519,0;.8072,.5907,0;-1.6385,-6.1961,0;-2.2462,-4.8192,0;2.3326,-4.444,0;-.1473,-6.3558,0;-1.3609,-3.5999,0;1.4419,-5.657,0;1.7244,-3.0665,0;-.4756,.1543,0;2.0953,.1539,0;-1.5712,-2.0584,0;-1.2252,-.5374,0;-2.1393,-.943,0;-1.885,-.2832,0;.8064,1.0907,0;

Duplicates CHEMBL102669_t0;CHEMBL322844_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102669_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102669_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102669_t0.sdf

Formula	C₁₆H₁₄N₂
MW	234.3
InChIKey	VDVBKYMIYSQNPM-HCKMINDGNA-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	85.05622
PM7_Total_Energy_ev	-2525.35477
PM7_Electronic_Energy_ev	-17461.50384
PM7_Dipole_Debye	3.10444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	262.65
PM7_COSMO_Volue_cubic_ang	294.76
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	7.905
PM7_Global_Hardness_ev	3.9525
PM7_Global_Softness_ev	0.2530044275774826
PM7_Chemical_Potential_ev	-4.5465
PM7_Electronigativity_ev	4.5465
PM7_Back_Donation_Energy_ev	-0.988125
PM7_Electrophilicity_ev	2.6148845351043644
OPENEYE_Name	4-[(~{E})-1-(1-naphthyl)prop-1-enyl]-1~{H}-imidazole
SMILES	c1ccc2c(c1)cccc2C(=CC)c3c[nH]cn3
Canonical_SMILES	C/C=C(c1cccc2c1cccc2)/c1c[nH]cn1
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/h17H
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;d9s13;s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s16;s16;s16;s18;/rC:-1.3436,-5.7924,0;-1.749,-4.872,0;1.8355,-4.3897,0;-.3487,-5.8981,0;-1.1594,-4.0574,0;1.2404,-5.1994,0;1.429,-3.4699,0;;1.6196,0,0;.2461,-5.0922,0;-.1604,-4.1723,0;.4273,-3.3598,0;.3065,-.9519,0;-1.2767,-1.6543,0;-.2824,-1.7601,0;-1.6823,-.7402,0;1.3079,-.9519,0;.8072,.5907,0;-1.6385,-6.1961,0;-2.2462,-4.8192,0;2.3326,-4.444,0;-.1473,-6.3558,0;-1.3609,-3.5999,0;1.4419,-5.657,0;1.7244,-3.0665,0;-.4756,.1543,0;2.0953,.1539,0;-1.5712,-2.0584,0;-1.2252,-.5374,0;-2.1393,-.943,0;-1.885,-.2832,0;.8064,1.0907,0;
Duplicates	CHEMBL102669_t0;CHEMBL322844_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102669_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102669_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102669_t0.sdf