CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109287 (9970)

Formula C₁₈H₁₂N₂O

MW 272.31

InChIKey JSQZSRPBQIAKNZ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 4.03678

PSA 52.89

MR 82.8772

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.31846

PM7_Total_Energy_ev -3039.54255

PM7_Electronic_Energy_ev -19992.92108

PM7_Dipole_Debye 7.13543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev -1.372

PM7_COSMO_Area_square_ang 306.34

PM7_COSMO_Volue_cubic_ang 326.34

PM7_Electron_Affinity_ev 1.372

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -5.17

PM7_Electronigativity_ev 5.17

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 3.518812532912059

OPENEYE_Name ~{N}-(6-cyano-2-naphthyl)benzamide

SMILES C(#N)c1ccc2cc(ccc2c1)NC(=O)c3ccccc3

Canonical_SMILES N#Cc1ccc2c(c1)ccc(c2)NC(=O)c1ccccc1

InChI 1/C18H12N2O/c19-12-13-6-7-16-11-17(9-8-15(16)10-13)20-18(21)14-4-2-1-3-5-14/h1-11H,(H,20,21)/f/h20H

InChI_3D 1S/C18H12N2O/c19-12-13-6-7-16-11-17(9-8-15(16)10-13)20-18(21)14-4-2-1-3-5-14/h1-11H,(H,20,21)

AuxInfo 1/1/N:2,3,4,8,9,5,6,7,10,11,12,1,13,16,14,15,17,18,19,20,21/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d2;s2;;d5;;s3;d4;d7;;;s1s5d11;s7s11;s6s12d14;d8s9;s10d12;s16;t1;s17s18;d18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;/rC:-.8653,-.5012,0;6.9458,4.014,0;6.949,3.014,0;6.0811,4.5163,0;0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;6.0786,2.5112,0;5.2107,4.0135,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;;1.7371,0,0;1.7358,1.0057,0;5.205,3.0084,0;3.4735,1.0079,0;4.3391,2.5081,0;-1.7306,-1.0025,0;4.3394,1.5081,0;3.473,3.0079,0;7.3787,4.2642,0;7.3824,2.7648,0;6.0817,5.0163,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;6.0802,2.0112,0;4.7783,4.2647,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;4.7725,1.2582,0;

Duplicates CHEMBL109287

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109287.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109287.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109287.sdf

Formula	C₁₈H₁₂N₂O
MW	272.31
InChIKey	JSQZSRPBQIAKNZ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	4.03678
PSA	52.89
MR	82.8772
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.31846
PM7_Total_Energy_ev	-3039.54255
PM7_Electronic_Energy_ev	-19992.92108
PM7_Dipole_Debye	7.13543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	-1.372
PM7_COSMO_Area_square_ang	306.34
PM7_COSMO_Volue_cubic_ang	326.34
PM7_Electron_Affinity_ev	1.372
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-5.17
PM7_Electronigativity_ev	5.17
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	3.518812532912059
OPENEYE_Name	~{N}-(6-cyano-2-naphthyl)benzamide
SMILES	C(#N)c1ccc2cc(ccc2c1)NC(=O)c3ccccc3
Canonical_SMILES	N#Cc1ccc2c(c1)ccc(c2)NC(=O)c1ccccc1
InChI	1/C18H12N2O/c19-12-13-6-7-16-11-17(9-8-15(16)10-13)20-18(21)14-4-2-1-3-5-14/h1-11H,(H,20,21)/f/h20H
InChI_3D	1S/C18H12N2O/c19-12-13-6-7-16-11-17(9-8-15(16)10-13)20-18(21)14-4-2-1-3-5-14/h1-11H,(H,20,21)
AuxInfo	1/1/N:2,3,4,8,9,5,6,7,10,11,12,1,13,16,14,15,17,18,19,20,21/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d2;s2;;d5;;s3;d4;d7;;;s1s5d11;s7s11;s6s12d14;d8s9;s10d12;s16;t1;s17s18;d18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;/rC:-.8653,-.5012,0;6.9458,4.014,0;6.949,3.014,0;6.0811,4.5163,0;0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;6.0786,2.5112,0;5.2107,4.0135,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;;1.7371,0,0;1.7358,1.0057,0;5.205,3.0084,0;3.4735,1.0079,0;4.3391,2.5081,0;-1.7306,-1.0025,0;4.3394,1.5081,0;3.473,3.0079,0;7.3787,4.2642,0;7.3824,2.7648,0;6.0817,5.0163,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;6.0802,2.0112,0;4.7783,4.2647,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;4.7725,1.2582,0;
Duplicates	CHEMBL109287
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109287.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109287.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109287.sdf