CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190263 (2532449)

Formula C₂₀H₁₄N₂O₂

MW 314.34

InChIKey URZZMDQDKQJJRJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.85988

PSA 62.98

MR 90.7545

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.83476

PM7_Total_Energy_ev -3606.50741

PM7_Electronic_Energy_ev -25125.16488

PM7_Dipole_Debye 8.41746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 348.17

PM7_COSMO_Volue_cubic_ang 378.51

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -5.3775

PM7_Electronigativity_ev 5.3775

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 3.5226588195882567

OPENEYE_Name 3-methoxy-5-[4-(pyridine-2-carbonyl)phenyl]benzonitrile

SMILES C(#N)c1cc(cc(c1)OC)c2ccc(cc2)C(=O)c3ccccn3

Canonical_SMILES COc1cc(C#N)cc(c1)c1ccc(cc1)C(=O)c1ccccn1

InChI 1/C20H14N2O2/c1-24-18-11-14(13-21)10-17(12-18)15-5-7-16(8-6-15)20(23)19-4-2-3-9-22-19/h2-12H,1H3

InChI_3D 1S/C20H14N2O2/c1-24-18-11-14(13-21)10-17(12-18)15-5-7-16(8-6-15)20(23)19-4-2-3-9-22-19/h2-12H,1H3

AuxInfo 1/0/N:20,2,3,8,4,5,6,7,12,9,10,11,1,13,14,16,15,17,18,19,21,22,23,24/E:(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;;;;s3;s1d9s10;s4d5;s9d11s14;s6d7;d10s11;d8;s16s18;;t1;d12s18;d19;s17s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;/rC:6.7056,-2.8985,0;;-.8675,.4975,0;4.12,-.3896,0;4.9919,1.1104,0;3.2509,.1155,0;4.1228,1.6155,0;.8675,.4975,0;5.8491,-1.3922,0;7.5842,-1.3998,0;6.7233,.1066,0;-.8675,1.5027,0;6.7115,-1.8986,0;4.986,.1103,0;5.8506,-.3922,0;3.248,1.1207,0;7.5945,-.3947,0;.8675,1.5027,0;1.735,2.0001,0;9.3266,-.4023,0;6.6998,-3.8985,0;0,2.0104,0;1.7379,3.0001,0;8.4628,.1015,0;0,-.5,0;-1.3001,.2469,0;4.1192,-.8896,0;5.426,1.3584,0;2.8179,-.1345,0;4.1258,2.1155,0;1.3001,.2469,0;5.415,-1.6403,0;8.0154,-1.653,0;6.724,.6066,0;-1.3012,1.7514,0;9.0747,-.8342,0;9.5785,.0296,0;9.7585,-.6542,0;

Duplicates CHEMBL5190263

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190263.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190263.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190263.sdf

Formula	C₂₀H₁₄N₂O₂
MW	314.34
InChIKey	URZZMDQDKQJJRJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.85988
PSA	62.98
MR	90.7545
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.83476
PM7_Total_Energy_ev	-3606.50741
PM7_Electronic_Energy_ev	-25125.16488
PM7_Dipole_Debye	8.41746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	348.17
PM7_COSMO_Volue_cubic_ang	378.51
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-5.3775
PM7_Electronigativity_ev	5.3775
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	3.5226588195882567
OPENEYE_Name	3-methoxy-5-[4-(pyridine-2-carbonyl)phenyl]benzonitrile
SMILES	C(#N)c1cc(cc(c1)OC)c2ccc(cc2)C(=O)c3ccccn3
Canonical_SMILES	COc1cc(C#N)cc(c1)c1ccc(cc1)C(=O)c1ccccn1
InChI	1/C20H14N2O2/c1-24-18-11-14(13-21)10-17(12-18)15-5-7-16(8-6-15)20(23)19-4-2-3-9-22-19/h2-12H,1H3
InChI_3D	1S/C20H14N2O2/c1-24-18-11-14(13-21)10-17(12-18)15-5-7-16(8-6-15)20(23)19-4-2-3-9-22-19/h2-12H,1H3
AuxInfo	1/0/N:20,2,3,8,4,5,6,7,12,9,10,11,1,13,14,16,15,17,18,19,21,22,23,24/E:(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;;;;s3;s1d9s10;s4d5;s9d11s14;s6d7;d10s11;d8;s16s18;;t1;d12s18;d19;s17s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;/rC:6.7056,-2.8985,0;;-.8675,.4975,0;4.12,-.3896,0;4.9919,1.1104,0;3.2509,.1155,0;4.1228,1.6155,0;.8675,.4975,0;5.8491,-1.3922,0;7.5842,-1.3998,0;6.7233,.1066,0;-.8675,1.5027,0;6.7115,-1.8986,0;4.986,.1103,0;5.8506,-.3922,0;3.248,1.1207,0;7.5945,-.3947,0;.8675,1.5027,0;1.735,2.0001,0;9.3266,-.4023,0;6.6998,-3.8985,0;0,2.0104,0;1.7379,3.0001,0;8.4628,.1015,0;0,-.5,0;-1.3001,.2469,0;4.1192,-.8896,0;5.426,1.3584,0;2.8179,-.1345,0;4.1258,2.1155,0;1.3001,.2469,0;5.415,-1.6403,0;8.0154,-1.653,0;6.724,.6066,0;-1.3012,1.7514,0;9.0747,-.8342,0;9.5785,.0296,0;9.7585,-.6542,0;
Duplicates	CHEMBL5190263
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190263.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190263.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190263.sdf