CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187005 (2528887)

Formula C₁₈H₂₀N₄O₂S

MW 356.44

InChIKey BSDJXXKZYCUTJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 4.152

PSA 84.4

MR 98.6134

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.36214

PM7_Total_Energy_ev -3991.81285

PM7_Electronic_Energy_ev -31021.4899

PM7_Dipole_Debye 9.05932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.034

PM7_LUMO_Energy_ev -0.092

PM7_COSMO_Area_square_ang 366.98

PM7_COSMO_Volue_cubic_ang 412.55

PM7_Electron_Affinity_ev 0.092

PM7_Ionization_Energy_ev 8.034

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -4.063

PM7_Electronigativity_ev 4.063

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 2.07856572651725

OPENEYE_Name 4-(benzylamino)-~{N}-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide

SMILES c1ccc(cc1)CNc2ccc(cc2c3cn(cn3)C)S(=O)(=O)NC

Canonical_SMILES CNS(=O)(=O)c1ccc(c(c1)c1ncn(c1)C)NCc1ccccc1

InChI 1/C18H20N4O2S/c1-19-25(23,24)15-8-9-17(20-11-14-6-4-3-5-7-14)16(10-15)18-12-22(2)13-21-18/h3-10,12-13,19-20H,11H2,1-2H3

InChI_3D 1S/C18H20N4O2S/c1-19-25(23,24)15-8-9-17(20-11-14-6-4-3-5-7-14)16(10-15)18-12-22(2)13-21-18/h3-10,12-13,19-20H,11H2,1-2H3

AuxInfo 1/0/N:17,16,1,2,3,4,5,7,6,8,18,9,10,12,14,11,13,15,22,21,19,20,23,24,25/E:(4,5)(6,7)(23,24)/CRV:25.6/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;s8;d4s5;s6d11;s7d8;d9s11;;;s12;d10s15;s9s10s16;s13s18;s17;;;s14s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s21;s22;/rC:2.748,-6.4427,0;3.3381,-5.6353,0;1.7532,-6.3412,0;2.9291,-4.7171,0;1.3442,-5.423,0;-.4635,-3.4857,0;-1.4632,-3.3807,0;-1.2821,-1.6552,0;;1.6196,0,0;-.2824,-1.7601,0;1.9301,-4.6062,0;.1219,-2.6748,0;-1.8776,-2.4649,0;.3065,-.9519,0;.8057,1.5907,0;-4.2735,-1.3426,0;1.5232,-3.6927,0;1.3079,-.9519,0;.8072,.5907,0;1.1164,-2.7792,0;-3.8666,-2.2561,0;-2.9765,-3.3551,0;-2.7677,-1.366,0;-2.8721,-2.3605,0;2.9514,-6.8995,0;3.8353,-5.6882,0;1.4599,-6.7462,0;3.2241,-4.3134,0;.8468,-5.3722,0;-.2594,-3.9421,0;-1.7559,-3.7861,0;-1.4841,-1.1978,0;-.4756,.1543,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-4.7302,-1.5461,0;-3.8167,-1.1392,0;-4.4769,-.8859,0;1.98,-3.4893,0;1.0665,-3.8962,0;1.4102,-2.3747,0;-4.1605,-2.6607,0;

Duplicates CHEMBL5187005

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187005.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187005.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187005.sdf

Formula	C₁₈H₂₀N₄O₂S
MW	356.44
InChIKey	BSDJXXKZYCUTJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	4.152
PSA	84.4
MR	98.6134
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.36214
PM7_Total_Energy_ev	-3991.81285
PM7_Electronic_Energy_ev	-31021.4899
PM7_Dipole_Debye	9.05932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.034
PM7_LUMO_Energy_ev	-0.092
PM7_COSMO_Area_square_ang	366.98
PM7_COSMO_Volue_cubic_ang	412.55
PM7_Electron_Affinity_ev	0.092
PM7_Ionization_Energy_ev	8.034
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-4.063
PM7_Electronigativity_ev	4.063
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	2.07856572651725
OPENEYE_Name	4-(benzylamino)-~{N}-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
SMILES	c1ccc(cc1)CNc2ccc(cc2c3cn(cn3)C)S(=O)(=O)NC
Canonical_SMILES	CNS(=O)(=O)c1ccc(c(c1)c1ncn(c1)C)NCc1ccccc1
InChI	1/C18H20N4O2S/c1-19-25(23,24)15-8-9-17(20-11-14-6-4-3-5-7-14)16(10-15)18-12-22(2)13-21-18/h3-10,12-13,19-20H,11H2,1-2H3
InChI_3D	1S/C18H20N4O2S/c1-19-25(23,24)15-8-9-17(20-11-14-6-4-3-5-7-14)16(10-15)18-12-22(2)13-21-18/h3-10,12-13,19-20H,11H2,1-2H3
AuxInfo	1/0/N:17,16,1,2,3,4,5,7,6,8,18,9,10,12,14,11,13,15,22,21,19,20,23,24,25/E:(4,5)(6,7)(23,24)/CRV:25.6/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;s8;d4s5;s6d11;s7d8;d9s11;;;s12;d10s15;s9s10s16;s13s18;s17;;;s14s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s21;s22;/rC:2.748,-6.4427,0;3.3381,-5.6353,0;1.7532,-6.3412,0;2.9291,-4.7171,0;1.3442,-5.423,0;-.4635,-3.4857,0;-1.4632,-3.3807,0;-1.2821,-1.6552,0;;1.6196,0,0;-.2824,-1.7601,0;1.9301,-4.6062,0;.1219,-2.6748,0;-1.8776,-2.4649,0;.3065,-.9519,0;.8057,1.5907,0;-4.2735,-1.3426,0;1.5232,-3.6927,0;1.3079,-.9519,0;.8072,.5907,0;1.1164,-2.7792,0;-3.8666,-2.2561,0;-2.9765,-3.3551,0;-2.7677,-1.366,0;-2.8721,-2.3605,0;2.9514,-6.8995,0;3.8353,-5.6882,0;1.4599,-6.7462,0;3.2241,-4.3134,0;.8468,-5.3722,0;-.2594,-3.9421,0;-1.7559,-3.7861,0;-1.4841,-1.1978,0;-.4756,.1543,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-4.7302,-1.5461,0;-3.8167,-1.1392,0;-4.4769,-.8859,0;1.98,-3.4893,0;1.0665,-3.8962,0;1.4102,-2.3747,0;-4.1605,-2.6607,0;
Duplicates	CHEMBL5187005
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187005.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187005.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187005.sdf