CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110051 (10837)

Formula C₂₂H₂₀N₂O₄S

MW 408.47

InChIKey ATDRLWSMGDGFJH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.86

logP 4.505

PSA 76.58

MR 118.962

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.36

PM7_Total_Energy_ev -4700.43782

PM7_Electronic_Energy_ev -38140.85648

PM7_Dipole_Debye 7.35938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 407.98

PM7_COSMO_Volue_cubic_ang 464.59

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 3.283161068752465

OPENEYE_Name (1~{R})-4-benzyloxy-1-[(4-methoxyphenyl)methyl]-2$l^{6},1,3-benzothiadiazine 2,2-dioxide

SMILES c1ccc(cc1)COC2=NS(=O)(=O)N(c3c2cccc3)Cc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)CN1c2ccccc2C(=NS1(=O)=O)OCc1ccccc1

InChI 1/C22H20N2O4S/c1-27-19-13-11-17(12-14-19)15-24-21-10-6-5-9-20(21)22(23-29(24,25)26)28-16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3

InChI_3D 1S/C22H20N2O4S/c1-27-19-13-11-17(12-14-19)15-24-21-10-6-5-9-20(21)22(23-29(24,25)26)28-16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3

AuxInfo 1/0/N:20,1,3,4,2,5,7,8,6,11,9,10,12,13,21,22,15,16,18,14,17,19,23,24,25,26,27,28,29/E:(3,4)(7,8)(11,12)(13,14)(25,26)/CRV:29.6/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;d6;s9d10;d7s8;d11s14;s12d13;s14;;s15;s16;d19;s17s21;;;s18s20;s19s22;s23s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;/rC:6.0674,-3.5179,0;;5.2015,-4.0181,0;6.0731,-2.5179,0;0,1.0057,0;.868,-.4978,0;4.3323,-3.5131,0;5.2039,-2.0129,0;1.7374,4.0083,0;3.4724,4.0085,0;.868,1.5138,0;1.7373,5.0135,0;3.4723,5.0137,0;1.736,-.0012,0;2.605,3.5109,0;4.3291,-2.508,0;1.7374,1.0057,0;2.6048,5.5213,0;2.6026,-.5032,0;1.7386,7.0212,0;2.6051,2.5109,0;3.4645,-2.0056,0;3.4761,-.0036,0;2.6052,1.5109,0;3.8219,1.9422,0;4.4619,.8278,0;2.6046,6.5213,0;2.5998,-1.5032,0;3.4774,1.0034,0;6.4998,-3.7691,0;-.4327,-.2506,0;5.2008,-4.5181,0;6.5071,-2.2697,0;-.4338,1.2544,0;.8677,-.9978,0;3.8993,-3.7632,0;5.2068,-1.5129,0;1.3048,3.7576,0;3.9051,3.7579,0;.8678,2.0138,0;1.3035,5.2622,0;3.906,5.2625,0;1.4886,6.5882,0;1.9885,7.4542,0;1.3055,7.2712,0;3.1051,2.511,0;2.1051,2.5108,0;3.2133,-2.4379,0;3.7157,-1.5733,0;

Duplicates CHEMBL110051

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110051.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110051.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110051.sdf

Formula	C₂₂H₂₀N₂O₄S
MW	408.47
InChIKey	ATDRLWSMGDGFJH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.86
logP	4.505
PSA	76.58
MR	118.962
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.36
PM7_Total_Energy_ev	-4700.43782
PM7_Electronic_Energy_ev	-38140.85648
PM7_Dipole_Debye	7.35938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	407.98
PM7_COSMO_Volue_cubic_ang	464.59
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	3.283161068752465
OPENEYE_Name	(1~{R})-4-benzyloxy-1-[(4-methoxyphenyl)methyl]-2$l^{6},1,3-benzothiadiazine 2,2-dioxide
SMILES	c1ccc(cc1)COC2=NS(=O)(=O)N(c3c2cccc3)Cc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)CN1c2ccccc2C(=NS1(=O)=O)OCc1ccccc1
InChI	1/C22H20N2O4S/c1-27-19-13-11-17(12-14-19)15-24-21-10-6-5-9-20(21)22(23-29(24,25)26)28-16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChI_3D	1S/C22H20N2O4S/c1-27-19-13-11-17(12-14-19)15-24-21-10-6-5-9-20(21)22(23-29(24,25)26)28-16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
AuxInfo	1/0/N:20,1,3,4,2,5,7,8,6,11,9,10,12,13,21,22,15,16,18,14,17,19,23,24,25,26,27,28,29/E:(3,4)(7,8)(11,12)(13,14)(25,26)/CRV:29.6/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;d6;s9d10;d7s8;d11s14;s12d13;s14;;s15;s16;d19;s17s21;;;s18s20;s19s22;s23s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;/rC:6.0674,-3.5179,0;;5.2015,-4.0181,0;6.0731,-2.5179,0;0,1.0057,0;.868,-.4978,0;4.3323,-3.5131,0;5.2039,-2.0129,0;1.7374,4.0083,0;3.4724,4.0085,0;.868,1.5138,0;1.7373,5.0135,0;3.4723,5.0137,0;1.736,-.0012,0;2.605,3.5109,0;4.3291,-2.508,0;1.7374,1.0057,0;2.6048,5.5213,0;2.6026,-.5032,0;1.7386,7.0212,0;2.6051,2.5109,0;3.4645,-2.0056,0;3.4761,-.0036,0;2.6052,1.5109,0;3.8219,1.9422,0;4.4619,.8278,0;2.6046,6.5213,0;2.5998,-1.5032,0;3.4774,1.0034,0;6.4998,-3.7691,0;-.4327,-.2506,0;5.2008,-4.5181,0;6.5071,-2.2697,0;-.4338,1.2544,0;.8677,-.9978,0;3.8993,-3.7632,0;5.2068,-1.5129,0;1.3048,3.7576,0;3.9051,3.7579,0;.8678,2.0138,0;1.3035,5.2622,0;3.906,5.2625,0;1.4886,6.5882,0;1.9885,7.4542,0;1.3055,7.2712,0;3.1051,2.511,0;2.1051,2.5108,0;3.2133,-2.4379,0;3.7157,-1.5733,0;
Duplicates	CHEMBL110051
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110051.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110051.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110051.sdf