CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111274 (12265)

Formula C₂₃H₂₀N₂O₄S

MW 420.48

InChIKey IWGBUOOORQCIFK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.6688

PSA 83.14

MR 121.801

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.87303

PM7_Total_Energy_ev -4824.46582

PM7_Electronic_Energy_ev -42743.15033

PM7_Dipole_Debye 5.45183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.726

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 375.52

PM7_COSMO_Volue_cubic_ang 486.7

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 9.726

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -5.3655

PM7_Electronigativity_ev 5.3655

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 3.3010652734778123

OPENEYE_Name (1~{S})-3-benzyl-2,2-dioxo-1-[2-oxo-2-(p-tolyl)ethyl]-2$l^{6},1,3-benzothiadiazin-4-one

SMILES c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)CC(=O)c4ccc(cc4)C

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

InChI 1/C23H20N2O4S/c1-17-11-13-19(14-12-17)22(26)16-24-21-10-6-5-9-20(21)23(27)25(30(24,28)29)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3

InChI_3D 1S/C23H20N2O4S/c1-17-11-13-19(14-12-17)22(26)16-24-21-10-6-5-9-20(21)23(27)25(30(24,28)29)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3

AuxInfo 1/0/N:21,1,3,4,2,5,9,10,6,13,11,12,7,8,22,23,16,17,15,14,18,20,19,24,25,27,26,28,29,30/E:(3,4)(7,8)(11,12)(13,14)(28,29)/CRV:30.6/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;d7;s8;s5;d6;s7d8;s11d12;d9s10;d13s14;s14;s15;s16;s17;s20;s18s23;s19s22;d19;d20;;;s24s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s23;s23;/rC:7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;.8743,4.2582,0;1.7416,5.7608,0;5.8572,-2.3901,0;6.7287,-.8899,0;.0037,4.7607,0;.871,6.2633,0;.868,1.5138,0;1.736,-.0012,0;1.7388,4.7608,0;-.0024,5.7658,0;5.854,-1.385,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6049,4.2609,0;-.8684,6.2657,0;4.9893,-.8827,0;2.605,3.2609,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.4709,4.761,0;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;.8751,3.7582,0;2.175,6.0103,0;5.4243,-2.6402,0;6.7316,-.3899,0;-.4286,4.5094,0;.8724,6.7633,0;.8678,2.0138,0;-1.1184,5.8327,0;-.6185,6.6988,0;-1.3015,6.5157,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;

Duplicates CHEMBL111274

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111274.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111274.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111274.sdf

Formula	C₂₃H₂₀N₂O₄S
MW	420.48
InChIKey	IWGBUOOORQCIFK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.6688
PSA	83.14
MR	121.801
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.87303
PM7_Total_Energy_ev	-4824.46582
PM7_Electronic_Energy_ev	-42743.15033
PM7_Dipole_Debye	5.45183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.726
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	375.52
PM7_COSMO_Volue_cubic_ang	486.7
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	9.726
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-5.3655
PM7_Electronigativity_ev	5.3655
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	3.3010652734778123
OPENEYE_Name	(1~{S})-3-benzyl-2,2-dioxo-1-[2-oxo-2-(p-tolyl)ethyl]-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)CC(=O)c4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)CN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1
InChI	1/C23H20N2O4S/c1-17-11-13-19(14-12-17)22(26)16-24-21-10-6-5-9-20(21)23(27)25(30(24,28)29)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChI_3D	1S/C23H20N2O4S/c1-17-11-13-19(14-12-17)22(26)16-24-21-10-6-5-9-20(21)23(27)25(30(24,28)29)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
AuxInfo	1/0/N:21,1,3,4,2,5,9,10,6,13,11,12,7,8,22,23,16,17,15,14,18,20,19,24,25,27,26,28,29,30/E:(3,4)(7,8)(11,12)(13,14)(28,29)/CRV:30.6/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;d7;s8;s5;d6;s7d8;s11d12;d9s10;d13s14;s14;s15;s16;s17;s20;s18s23;s19s22;d19;d20;;;s24s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s23;s23;/rC:7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;.8743,4.2582,0;1.7416,5.7608,0;5.8572,-2.3901,0;6.7287,-.8899,0;.0037,4.7607,0;.871,6.2633,0;.868,1.5138,0;1.736,-.0012,0;1.7388,4.7608,0;-.0024,5.7658,0;5.854,-1.385,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6049,4.2609,0;-.8684,6.2657,0;4.9893,-.8827,0;2.605,3.2609,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.4709,4.761,0;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;.8751,3.7582,0;2.175,6.0103,0;5.4243,-2.6402,0;6.7316,-.3899,0;-.4286,4.5094,0;.8724,6.7633,0;.8678,2.0138,0;-1.1184,5.8327,0;-.6185,6.6988,0;-1.3015,6.5157,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;
Duplicates	CHEMBL111274
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111274.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111274.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111274.sdf