CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195010 (2537676)

Formula C₁₈H₂₄N₂O₃S

MW 348.46

InChIKey IHINQOZGWWVBFK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.7363

PSA 67.88

MR 97.256

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.71789

PM7_Total_Energy_ev -3969.74707

PM7_Electronic_Energy_ev -33556.22051

PM7_Dipole_Debye 6.27478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 339.69

PM7_COSMO_Volue_cubic_ang 425.86

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 8.712

PM7_Global_Hardness_ev 4.356

PM7_Global_Softness_ev 0.2295684113865932

PM7_Chemical_Potential_ev -4.554

PM7_Electronigativity_ev 4.554

PM7_Back_Donation_Energy_ev -1.089

PM7_Electrophilicity_ev 2.3805

OPENEYE_Name 5-isopropyl-2-methoxy-~{N},4-dimethyl-~{N}-(3-methyl-2-pyridyl)benzenesulfonamide

SMILES c1cc(c(nc1)N(C)S(=O)(=O)c2cc(c(cc2OC)C)C(C)C)C

Canonical_SMILES COc1cc(C)c(cc1S(=O)(=O)N(c1ncccc1C)C)C(C)C

InChI 1/C18H24N2O3S/c1-12(2)15-11-17(16(23-6)10-14(15)4)24(21,22)20(5)18-13(3)8-7-9-19-18/h7-12H,1-6H3

InChI_3D 1S/C18H24N2O3S/c1-12(2)15-11-17(16(23-6)10-14(15)4)24(21,22)20(5)18-13(3)8-7-9-19-18/h7-12H,1-6H3

AuxInfo 1/0/N:14,15,12,13,16,17,1,2,5,3,4,18,6,7,8,9,10,11,19,20,21,22,23,24/E:(1,2)(21,22)/CRV:24.6/rA:48cCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4s7;s3;s4d9;d6;s6;s7;;;;;s8s14s15;d5s11;s11s16;;;s9s17;s10s20d21d22;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:-.8675,.4975,0;;5.8586,1.3578,0;4.1177,.363,0;-.8675,1.5027,0;.8675,.4975,0;5.8528,.3578,0;4.9867,-.1422,0;4.9896,1.863,0;4.1147,1.3681,0;.8675,1.5027,0;1.7328,-.0038,0;6.7173,-.1448,0;4.9826,-2.8922,0;3.9841,-1.8907,0;2.3886,3.3732,0;5.8645,3.3578,0;4.9841,-1.8922,0;0,2.0104,0;2.3856,2.3732,0;2.7476,1.0061,0;3.7527,2.7352,0;4.9955,2.8629,0;3.2502,1.8707,0;-1.3001,.2469,0;0,-.5,0;6.2928,1.6059,0;3.6847,.113,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;6.9686,.2875,0;6.4661,-.577,0;7.1496,-.396,0;4.4826,-2.8914,0;5.4826,-2.8929,0;4.9818,-3.3922,0;3.9833,-2.3907,0;3.9848,-1.3907,0;3.4841,-1.8899,0;1.8886,3.3747,0;2.39,3.8732,0;2.8886,3.3717,0;6.1119,2.9233,0;5.617,3.7923,0;6.299,3.6053,0;5.4841,-1.8929,0;

Duplicates CHEMBL5195010

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195010.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195010.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195010.sdf

Formula	C₁₈H₂₄N₂O₃S
MW	348.46
InChIKey	IHINQOZGWWVBFK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.7363
PSA	67.88
MR	97.256
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.71789
PM7_Total_Energy_ev	-3969.74707
PM7_Electronic_Energy_ev	-33556.22051
PM7_Dipole_Debye	6.27478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	339.69
PM7_COSMO_Volue_cubic_ang	425.86
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	8.712
PM7_Global_Hardness_ev	4.356
PM7_Global_Softness_ev	0.2295684113865932
PM7_Chemical_Potential_ev	-4.554
PM7_Electronigativity_ev	4.554
PM7_Back_Donation_Energy_ev	-1.089
PM7_Electrophilicity_ev	2.3805
OPENEYE_Name	5-isopropyl-2-methoxy-~{N},4-dimethyl-~{N}-(3-methyl-2-pyridyl)benzenesulfonamide
SMILES	c1cc(c(nc1)N(C)S(=O)(=O)c2cc(c(cc2OC)C)C(C)C)C
Canonical_SMILES	COc1cc(C)c(cc1S(=O)(=O)N(c1ncccc1C)C)C(C)C
InChI	1/C18H24N2O3S/c1-12(2)15-11-17(16(23-6)10-14(15)4)24(21,22)20(5)18-13(3)8-7-9-19-18/h7-12H,1-6H3
InChI_3D	1S/C18H24N2O3S/c1-12(2)15-11-17(16(23-6)10-14(15)4)24(21,22)20(5)18-13(3)8-7-9-19-18/h7-12H,1-6H3
AuxInfo	1/0/N:14,15,12,13,16,17,1,2,5,3,4,18,6,7,8,9,10,11,19,20,21,22,23,24/E:(1,2)(21,22)/CRV:24.6/rA:48cCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4s7;s3;s4d9;d6;s6;s7;;;;;s8s14s15;d5s11;s11s16;;;s9s17;s10s20d21d22;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:-.8675,.4975,0;;5.8586,1.3578,0;4.1177,.363,0;-.8675,1.5027,0;.8675,.4975,0;5.8528,.3578,0;4.9867,-.1422,0;4.9896,1.863,0;4.1147,1.3681,0;.8675,1.5027,0;1.7328,-.0038,0;6.7173,-.1448,0;4.9826,-2.8922,0;3.9841,-1.8907,0;2.3886,3.3732,0;5.8645,3.3578,0;4.9841,-1.8922,0;0,2.0104,0;2.3856,2.3732,0;2.7476,1.0061,0;3.7527,2.7352,0;4.9955,2.8629,0;3.2502,1.8707,0;-1.3001,.2469,0;0,-.5,0;6.2928,1.6059,0;3.6847,.113,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;6.9686,.2875,0;6.4661,-.577,0;7.1496,-.396,0;4.4826,-2.8914,0;5.4826,-2.8929,0;4.9818,-3.3922,0;3.9833,-2.3907,0;3.9848,-1.3907,0;3.4841,-1.8899,0;1.8886,3.3747,0;2.39,3.8732,0;2.8886,3.3717,0;6.1119,2.9233,0;5.617,3.7923,0;6.299,3.6053,0;5.4841,-1.8929,0;
Duplicates	CHEMBL5195010
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195010.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195010.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195010.sdf