CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108075 (8638)

Formula C₂₃H₂₂N₂O₅S

MW 438.5

InChIKey KRFHZRFHRLTENZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.6949

PSA 84.53

MR 124.591

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.26691

PM7_Total_Energy_ev -5146.27997

PM7_Electronic_Energy_ev -44945.37414

PM7_Dipole_Debye 4.69609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 411.55

PM7_COSMO_Volue_cubic_ang 500.2

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 7.931

PM7_Global_Hardness_ev 3.9655

PM7_Global_Softness_ev 0.25217500945656285

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -0.991375

PM7_Electrophilicity_ev 3.0577102824360107

OPENEYE_Name (1~{R})-1,3-bis[(4-methoxyphenyl)methyl]-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one

SMILES c1ccc2c(c1)C(=O)N(S(=O)(=O)N2Cc3ccc(cc3)OC)Cc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)CN1C(=O)c2ccccc2N(S1(=O)=O)Cc1ccc(cc1)OC

InChI 1/C23H22N2O5S/c1-29-19-11-7-17(8-12-19)15-24-22-6-4-3-5-21(22)23(26)25(31(24,27)28)16-18-9-13-20(30-2)14-10-18/h3-14H,15-16H2,1-2H3

InChI_3D 1S/C23H22N2O5S/c1-29-19-11-7-17(8-12-19)15-24-22-6-4-3-5-21(22)23(26)25(31(24,27)28)16-18-9-13-20(30-2)14-10-18/h3-14H,15-16H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,3,8,4,5,6,7,9,10,11,12,22,23,14,15,17,18,13,16,19,24,25,26,27,28,29,30,31/E:(7,8)(9,10)(11,12)(13,14)(27,28)/CRV:31.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;d3;s4d5;s6d7;d8s13;s9d10;s11d12;s13;;;s14;s15;s16s22;s19s23;d19;;;s17s20;s18s21;s24s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0057,0;.868,-.4978,0;1.7374,4.0083,0;3.4724,4.0085,0;5.1999,-2.0082,0;6.0714,-.508,0;.868,1.5138,0;1.7373,5.0135,0;3.4723,5.0137,0;6.0691,-2.5132,0;6.9406,-1.0129,0;1.736,-.0012,0;2.605,3.5109,0;5.2055,-1.0082,0;1.7374,1.0057,0;2.6048,5.5213,0;6.9438,-2.0181,0;2.6026,-.5032,0;1.7386,7.0212,0;7.8058,-3.5204,0;2.6051,2.5109,0;4.3408,-.5059,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;2.6046,6.5213,0;7.8085,-2.5204,0;3.4774,1.0034,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;1.3048,3.7576,0;3.9051,3.7579,0;4.7659,-2.2565,0;6.072,-.008,0;.8678,2.0138,0;1.3035,5.2622,0;3.906,5.2625,0;6.0663,-3.0132,0;7.3735,-.7628,0;1.4886,6.5882,0;1.9885,7.4542,0;1.3055,7.2712,0;7.3058,-3.5191,0;8.3058,-3.5217,0;7.8045,-4.0204,0;3.1051,2.511,0;2.1051,2.5108,0;4.0896,-.9383,0;4.5919,-.0736,0;

Duplicates CHEMBL108075

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108075.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108075.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108075.sdf

Formula	C₂₃H₂₂N₂O₅S
MW	438.5
InChIKey	KRFHZRFHRLTENZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.6949
PSA	84.53
MR	124.591
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.26691
PM7_Total_Energy_ev	-5146.27997
PM7_Electronic_Energy_ev	-44945.37414
PM7_Dipole_Debye	4.69609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	411.55
PM7_COSMO_Volue_cubic_ang	500.2
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	7.931
PM7_Global_Hardness_ev	3.9655
PM7_Global_Softness_ev	0.25217500945656285
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-0.991375
PM7_Electrophilicity_ev	3.0577102824360107
OPENEYE_Name	(1~{R})-1,3-bis[(4-methoxyphenyl)methyl]-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc2c(c1)C(=O)N(S(=O)(=O)N2Cc3ccc(cc3)OC)Cc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)CN1C(=O)c2ccccc2N(S1(=O)=O)Cc1ccc(cc1)OC
InChI	1/C23H22N2O5S/c1-29-19-11-7-17(8-12-19)15-24-22-6-4-3-5-21(22)23(26)25(31(24,27)28)16-18-9-13-20(30-2)14-10-18/h3-14H,15-16H2,1-2H3
InChI_3D	1S/C23H22N2O5S/c1-29-19-11-7-17(8-12-19)15-24-22-6-4-3-5-21(22)23(26)25(31(24,27)28)16-18-9-13-20(30-2)14-10-18/h3-14H,15-16H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,3,8,4,5,6,7,9,10,11,12,22,23,14,15,17,18,13,16,19,24,25,26,27,28,29,30,31/E:(7,8)(9,10)(11,12)(13,14)(27,28)/CRV:31.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;d3;s4d5;s6d7;d8s13;s9d10;s11d12;s13;;;s14;s15;s16s22;s19s23;d19;;;s17s20;s18s21;s24s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0057,0;.868,-.4978,0;1.7374,4.0083,0;3.4724,4.0085,0;5.1999,-2.0082,0;6.0714,-.508,0;.868,1.5138,0;1.7373,5.0135,0;3.4723,5.0137,0;6.0691,-2.5132,0;6.9406,-1.0129,0;1.736,-.0012,0;2.605,3.5109,0;5.2055,-1.0082,0;1.7374,1.0057,0;2.6048,5.5213,0;6.9438,-2.0181,0;2.6026,-.5032,0;1.7386,7.0212,0;7.8058,-3.5204,0;2.6051,2.5109,0;4.3408,-.5059,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;2.6046,6.5213,0;7.8085,-2.5204,0;3.4774,1.0034,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;1.3048,3.7576,0;3.9051,3.7579,0;4.7659,-2.2565,0;6.072,-.008,0;.8678,2.0138,0;1.3035,5.2622,0;3.906,5.2625,0;6.0663,-3.0132,0;7.3735,-.7628,0;1.4886,6.5882,0;1.9885,7.4542,0;1.3055,7.2712,0;7.3058,-3.5191,0;8.3058,-3.5217,0;7.8045,-4.0204,0;3.1051,2.511,0;2.1051,2.5108,0;4.0896,-.9383,0;4.5919,-.0736,0;
Duplicates	CHEMBL108075
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108075.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108075.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108075.sdf