CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111725 (12801)

Formula C₂₂H₂₀N₂O₃S

MW 392.47

InChIKey PGRAGPPINAAJQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

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 4.26

logP 4.9861

PSA 66.07

MR 116.573

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.61269

PM7_Total_Energy_ev -4406.57197

PM7_Electronic_Energy_ev -37812.37539

PM7_Dipole_Debye 4.2249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 371.67

PM7_COSMO_Volue_cubic_ang 455.83

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -5.143

PM7_Electronigativity_ev 5.143

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 3.1669598898467433

OPENEYE_Name (1~{R})-3-benzyl-2,2-dioxo-1-(p-tolylmethyl)-2$l^{6},1,3-benzothiadiazin-4-one

SMILES c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)Cc4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)CN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1

InChI 1/C22H20N2O3S/c1-17-11-13-19(14-12-17)15-23-21-10-6-5-9-20(21)22(25)24(28(23,26)27)16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3

InChI_3D 1S/C22H20N2O3S/c1-17-11-13-19(14-12-17)15-23-21-10-6-5-9-20(21)22(25)24(28(23,26)27)16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3

AuxInfo 1/0/N:20,1,3,4,2,5,7,8,6,13,9,10,11,12,21,22,15,16,17,14,18,19,23,24,25,26,27,28/E:(3,4)(7,8)(11,12)(13,14)(26,27)/CRV:28.6/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;d6;s9d10;d7s8;s11d12;d13s14;s14;s15;s17;s16;s18s21;s19s22;d19;;;s23s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;/rC:7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;3.4722,5.7739,0;1.7372,5.7737,0;3.4723,4.7687,0;1.7373,4.7685,0;.868,1.5138,0;1.736,-.0012,0;2.6047,6.2713,0;5.854,-1.385,0;2.6049,4.2609,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6046,7.2713,0;2.605,3.2609,0;4.9893,-.8827,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;3.9048,6.0246,0;1.3045,6.0243,0;3.9061,4.52,0;1.3036,4.5197,0;.8678,2.0138,0;2.1046,7.2712,0;3.1046,7.2714,0;2.6045,7.7713,0;3.105,3.261,0;2.105,3.2608,0;4.7381,-1.315,0;5.2405,-.4503,0;

Duplicates CHEMBL111725

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111725.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111725.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111725.sdf

Formula	C₂₂H₂₀N₂O₃S
MW	392.47
InChIKey	PGRAGPPINAAJQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
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	4.26
logP	4.9861
PSA	66.07
MR	116.573
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.61269
PM7_Total_Energy_ev	-4406.57197
PM7_Electronic_Energy_ev	-37812.37539
PM7_Dipole_Debye	4.2249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	371.67
PM7_COSMO_Volue_cubic_ang	455.83
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-5.143
PM7_Electronigativity_ev	5.143
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	3.1669598898467433
OPENEYE_Name	(1~{R})-3-benzyl-2,2-dioxo-1-(p-tolylmethyl)-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)Cc4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)CN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1
InChI	1/C22H20N2O3S/c1-17-11-13-19(14-12-17)15-23-21-10-6-5-9-20(21)22(25)24(28(23,26)27)16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChI_3D	1S/C22H20N2O3S/c1-17-11-13-19(14-12-17)15-23-21-10-6-5-9-20(21)22(25)24(28(23,26)27)16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
AuxInfo	1/0/N:20,1,3,4,2,5,7,8,6,13,9,10,11,12,21,22,15,16,17,14,18,19,23,24,25,26,27,28/E:(3,4)(7,8)(11,12)(13,14)(26,27)/CRV:28.6/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;d6;s9d10;d7s8;s11d12;d13s14;s14;s15;s17;s16;s18s21;s19s22;d19;;;s23s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;/rC:7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;3.4722,5.7739,0;1.7372,5.7737,0;3.4723,4.7687,0;1.7373,4.7685,0;.868,1.5138,0;1.736,-.0012,0;2.6047,6.2713,0;5.854,-1.385,0;2.6049,4.2609,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6046,7.2713,0;2.605,3.2609,0;4.9893,-.8827,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;3.9048,6.0246,0;1.3045,6.0243,0;3.9061,4.52,0;1.3036,4.5197,0;.8678,2.0138,0;2.1046,7.2712,0;3.1046,7.2714,0;2.6045,7.7713,0;3.105,3.261,0;2.105,3.2608,0;4.7381,-1.315,0;5.2405,-.4503,0;
Duplicates	CHEMBL111725
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111725.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111725.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111725.sdf