CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196074 (2538838)

Formula C₂₁H₁₄ClNO₂

MW 347.8

InChIKey ZPNCKTSNZDMBMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 5.11828

PSA 50.09

MR 97.9695

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.19505

PM7_Total_Energy_ev -3810.43099

PM7_Electronic_Energy_ev -26773.62543

PM7_Dipole_Debye 5.76636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.623

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 371.76

PM7_COSMO_Volue_cubic_ang 406.63

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 9.623

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -5.452

PM7_Electronigativity_ev 5.452

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 3.5632107408295375

OPENEYE_Name 3-[4-(4-chlorobenzoyl)phenyl]-5-methoxy-benzonitrile

SMILES C(#N)c1cc(cc(c1)OC)c2ccc(cc2)C(=O)c3ccc(cc3)Cl

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

InChI 1/C21H14ClNO2/c1-25-20-11-14(13-23)10-18(12-20)15-2-4-16(5-3-15)21(24)17-6-8-19(22)9-7-17/h2-12H,1H3

InChI_3D 1S/C21H14ClNO2/c1-25-20-11-14(13-23)10-18(12-20)15-2-4-16(5-3-15)21(24)17-6-8-19(22)9-7-17/h2-12H,1H3

AuxInfo 1/0/N:21,2,3,4,5,6,7,8,9,10,11,12,1,13,14,16,17,15,19,18,20,25,22,23,24/E:(2,3)(4,5)(6,7)(8,9)/rA:39nCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;;;s1d10s11;s2d3;s10d12s14;s4d5;s6d7;d11s12;s8d9;s16s17;;t1;d20;s18s21;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;/rC:1.7372,-2.9988,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;.8653,-1.5013,0;-.0001,-3.0052,0;-.8698,-1.5039,0;.8697,-2.5013,0;;0,-1,0;0,2.0104,0;-.866,4.2604,0;-.8743,-2.509,0;-2.6071,5.2656,0;0,3.7604,0;-2.6063,-2.5115,0;2.6046,-3.4963,0;.866,4.2604,0;-1.7396,-3.0103,0;-3.4731,5.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;1.298,-1.2506,0;.0021,-3.5052,0;-1.3024,-1.2532,0;-2.3569,-2.0781,0;-2.8557,-2.9449,0;-3.0397,-2.2621,0;

Duplicates CHEMBL5196074

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196074.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196074.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196074.sdf

Formula	C₂₁H₁₄ClNO₂
MW	347.8
InChIKey	ZPNCKTSNZDMBMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	5.11828
PSA	50.09
MR	97.9695
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.19505
PM7_Total_Energy_ev	-3810.43099
PM7_Electronic_Energy_ev	-26773.62543
PM7_Dipole_Debye	5.76636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.623
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	371.76
PM7_COSMO_Volue_cubic_ang	406.63
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	9.623
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-5.452
PM7_Electronigativity_ev	5.452
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	3.5632107408295375
OPENEYE_Name	3-[4-(4-chlorobenzoyl)phenyl]-5-methoxy-benzonitrile
SMILES	C(#N)c1cc(cc(c1)OC)c2ccc(cc2)C(=O)c3ccc(cc3)Cl
Canonical_SMILES	COc1cc(C#N)cc(c1)c1ccc(cc1)C(=O)c1ccc(cc1)Cl
InChI	1/C21H14ClNO2/c1-25-20-11-14(13-23)10-18(12-20)15-2-4-16(5-3-15)21(24)17-6-8-19(22)9-7-17/h2-12H,1H3
InChI_3D	1S/C21H14ClNO2/c1-25-20-11-14(13-23)10-18(12-20)15-2-4-16(5-3-15)21(24)17-6-8-19(22)9-7-17/h2-12H,1H3
AuxInfo	1/0/N:21,2,3,4,5,6,7,8,9,10,11,12,1,13,14,16,17,15,19,18,20,25,22,23,24/E:(2,3)(4,5)(6,7)(8,9)/rA:39nCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;;;s1d10s11;s2d3;s10d12s14;s4d5;s6d7;d11s12;s8d9;s16s17;;t1;d20;s18s21;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;/rC:1.7372,-2.9988,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;.8653,-1.5013,0;-.0001,-3.0052,0;-.8698,-1.5039,0;.8697,-2.5013,0;;0,-1,0;0,2.0104,0;-.866,4.2604,0;-.8743,-2.509,0;-2.6071,5.2656,0;0,3.7604,0;-2.6063,-2.5115,0;2.6046,-3.4963,0;.866,4.2604,0;-1.7396,-3.0103,0;-3.4731,5.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;1.298,-1.2506,0;.0021,-3.5052,0;-1.3024,-1.2532,0;-2.3569,-2.0781,0;-2.8557,-2.9449,0;-3.0397,-2.2621,0;
Duplicates	CHEMBL5196074
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196074.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196074.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196074.sdf