CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196117 (2538870)

Formula C₂₀H₁₅NO₃S

MW 349.4

InChIKey IKPFGQXIPKWDGD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

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 4.18

logP 5.14748

PSA 75.54

MR 95.023

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.74187

PM7_Total_Energy_ev -3906.12887

PM7_Electronic_Energy_ev -28051.51021

PM7_Dipole_Debye 8.81437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 364.68

PM7_COSMO_Volue_cubic_ang 406.42

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 8.485

PM7_Global_Hardness_ev 4.2425

PM7_Global_Softness_ev 0.2357100766057749

PM7_Chemical_Potential_ev -5.4175

PM7_Electronigativity_ev 5.4175

PM7_Back_Donation_Energy_ev -1.060625

PM7_Electrophilicity_ev 3.458963612256924

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

SMILES C(#N)c1cc(cc(c1)OC)c2ccc(cc2)S(=O)(=O)c3ccccc3

Canonical_SMILES COc1cc(C#N)cc(c1)c1ccc(cc1)S(=O)(=O)c1ccccc1

InChI 1/C20H15NO3S/c1-24-18-12-15(14-21)11-17(13-18)16-7-9-20(10-8-16)25(22,23)19-5-3-2-4-6-19/h2-13H,1H3

InChI_3D 1S/C20H15NO3S/c1-24-18-12-15(14-21)11-17(13-18)16-7-9-20(10-8-16)25(22,23)19-5-3-2-4-6-19/h2-13H,1H3

AuxInfo 1/0/N:20,2,3,4,7,8,5,6,9,10,11,12,13,1,14,15,16,17,18,19,21,22,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;;s1d11s12;s5d6;s11d13s15;d12s13;d7s8;s9d10;;t1;;;s17s20;s18s19d22d23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;/rC:-1.7372,9.0196,0;;-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;-.8653,7.5221,0;.0001,9.026,0;.8698,7.5247,0;-.8697,8.5221,0;0,6.0208,0;0,7.0208,0;.8743,8.5298,0;0,2.0104,0;0,4.0104,0;2.6063,8.5323,0;-2.6046,9.5171,0;-1,3.0104,0;1,3.0104,0;1.7396,9.0311,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3002,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.298,7.2714,0;-.0021,9.526,0;1.3024,7.274,0;2.3569,8.0989,0;2.8557,8.9657,0;3.0397,8.2829,0;

Duplicates CHEMBL5196117

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196117.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196117.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196117.sdf

Formula	C₂₀H₁₅NO₃S
MW	349.4
InChIKey	IKPFGQXIPKWDGD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
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	4.18
logP	5.14748
PSA	75.54
MR	95.023
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.74187
PM7_Total_Energy_ev	-3906.12887
PM7_Electronic_Energy_ev	-28051.51021
PM7_Dipole_Debye	8.81437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	364.68
PM7_COSMO_Volue_cubic_ang	406.42
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	8.485
PM7_Global_Hardness_ev	4.2425
PM7_Global_Softness_ev	0.2357100766057749
PM7_Chemical_Potential_ev	-5.4175
PM7_Electronigativity_ev	5.4175
PM7_Back_Donation_Energy_ev	-1.060625
PM7_Electrophilicity_ev	3.458963612256924
OPENEYE_Name	3-[4-(benzenesulfonyl)phenyl]-5-methoxy-benzonitrile
SMILES	C(#N)c1cc(cc(c1)OC)c2ccc(cc2)S(=O)(=O)c3ccccc3
Canonical_SMILES	COc1cc(C#N)cc(c1)c1ccc(cc1)S(=O)(=O)c1ccccc1
InChI	1/C20H15NO3S/c1-24-18-12-15(14-21)11-17(13-18)16-7-9-20(10-8-16)25(22,23)19-5-3-2-4-6-19/h2-13H,1H3
InChI_3D	1S/C20H15NO3S/c1-24-18-12-15(14-21)11-17(13-18)16-7-9-20(10-8-16)25(22,23)19-5-3-2-4-6-19/h2-13H,1H3
AuxInfo	1/0/N:20,2,3,4,7,8,5,6,9,10,11,12,13,1,14,15,16,17,18,19,21,22,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;;s1d11s12;s5d6;s11d13s15;d12s13;d7s8;s9d10;;t1;;;s17s20;s18s19d22d23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;/rC:-1.7372,9.0196,0;;-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;-.8653,7.5221,0;.0001,9.026,0;.8698,7.5247,0;-.8697,8.5221,0;0,6.0208,0;0,7.0208,0;.8743,8.5298,0;0,2.0104,0;0,4.0104,0;2.6063,8.5323,0;-2.6046,9.5171,0;-1,3.0104,0;1,3.0104,0;1.7396,9.0311,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3002,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.298,7.2714,0;-.0021,9.526,0;1.3024,7.274,0;2.3569,8.0989,0;2.8557,8.9657,0;3.0397,8.2829,0;
Duplicates	CHEMBL5196117
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196117.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196117.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196117.sdf