CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109234 (9909)

Formula C₂₁H₂₃ClN₂O₇S₂

MW 514.99

InChIKey WVTHXUHWJOTISQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.3

logP 4.7027

PSA 127.05

MR 128.52

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.35715

PM7_Total_Energy_ev -5948.98771

PM7_Electronic_Energy_ev -55595.55298

PM7_Dipole_Debye 7.30712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev -1.375

PM7_COSMO_Area_square_ang 399.53

PM7_COSMO_Volue_cubic_ang 554.86

PM7_Electron_Affinity_ev 1.375

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -5.453

PM7_Electronigativity_ev 5.453

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 3.64580787150564

OPENEYE_Name 2-[(2-chloro-4-morpholinosulfonyl-phenoxy)methyl]-4-isopropyl-1,1-dioxo-1,2-benzothiazol-3-one

SMILES c1cc(c2c(c1)S(=O)(=O)N(C2=O)COc3ccc(cc3Cl)S(=O)(=O)N4CCOCC4)C(C)C

Canonical_SMILES Clc1cc(ccc1OCN1C(=O)c2c(S1(=O)=O)cccc2C(C)C)S(=O)(=O)N1CCOCC1

InChI 1/C21H23ClN2O7S2/c1-14(2)16-4-3-5-19-20(16)21(25)24(33(19,28)29)13-31-18-7-6-15(12-17(18)22)32(26,27)23-8-10-30-11-9-23/h3-7,12,14H,8-11,13H2,1-2H3

InChI_3D 1S/C21H23ClN2O7S2/c1-14(2)16-4-3-5-19-20(16)21(25)24(33(19,28)29)13-31-18-7-6-15(12-17(18)22)32(26,27)23-8-10-30-11-9-23/h3-7,12,14H,8-11,13H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,4,5,3,14,15,16,17,6,20,21,11,8,12,9,10,7,13,33,23,22,24,27,28,25,26,29,30,32,31/E:(1,2)(8,9)(10,11)(26,27)(28,29)/CRV:32.6,33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d7;s3;d4s7;s5d6;s6d9;s7;;;s14;s15;;;;s8s18s19;s13s20;s14s15;d13;;;;;s16s17;s9s20;s10s22d25d26;s11s23d27d28;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:0,1.0058,0;;5.2807,-1.2328,0;.868,1.5137,0;5.7808,-2.0988,0;7.2859,-1.2355,0;1.736,-.0013,0;.868,-.4979,0;5.7858,-.3637,0;1.736,1.0058,0;6.7808,-2.1046,0;6.791,-.3607,0;2.6938,-.3126,0;8.7733,-3.8424,0;7.267,-4.7034,0;9.2721,-4.7151,0;7.7658,-5.5761,0;-.1326,-1.4973,0;.8669,-2.4979,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;7.7732,-3.841,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;8.1452,-2.4766,0;6.4088,-3.469,0;8.7709,-5.5864,0;5.2858,.5023,0;2.6938,1.3168,0;7.277,-2.9728,0;7.2935,.5039,0;-.4337,1.2545,0;-.4327,-.2506,0;4.7807,-1.232,0;.868,2.0137,0;5.5295,-2.5311,0;7.7859,-1.2384,0;8.6876,-3.3498,0;9.2437,-3.673,0;6.8822,-5.0227,0;6.886,-4.3796,0;9.6559,-4.3946,0;9.655,-5.0367,0;7.8485,-6.0692,0;7.2949,-5.7441,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;1.3669,-2.4982,0;.3669,-2.4976,0;.8666,-2.9979,0;4.2858,1.0023,0;4.2858,.0023,0;1.3674,-1.4982,0;

Duplicates CHEMBL109234

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109234.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109234.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109234.sdf

Formula	C₂₁H₂₃ClN₂O₇S₂
MW	514.99
InChIKey	WVTHXUHWJOTISQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.3
logP	4.7027
PSA	127.05
MR	128.52
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.35715
PM7_Total_Energy_ev	-5948.98771
PM7_Electronic_Energy_ev	-55595.55298
PM7_Dipole_Debye	7.30712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	-1.375
PM7_COSMO_Area_square_ang	399.53
PM7_COSMO_Volue_cubic_ang	554.86
PM7_Electron_Affinity_ev	1.375
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-5.453
PM7_Electronigativity_ev	5.453
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	3.64580787150564
OPENEYE_Name	2-[(2-chloro-4-morpholinosulfonyl-phenoxy)methyl]-4-isopropyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILES	c1cc(c2c(c1)S(=O)(=O)N(C2=O)COc3ccc(cc3Cl)S(=O)(=O)N4CCOCC4)C(C)C
Canonical_SMILES	Clc1cc(ccc1OCN1C(=O)c2c(S1(=O)=O)cccc2C(C)C)S(=O)(=O)N1CCOCC1
InChI	1/C21H23ClN2O7S2/c1-14(2)16-4-3-5-19-20(16)21(25)24(33(19,28)29)13-31-18-7-6-15(12-17(18)22)32(26,27)23-8-10-30-11-9-23/h3-7,12,14H,8-11,13H2,1-2H3
InChI_3D	1S/C21H23ClN2O7S2/c1-14(2)16-4-3-5-19-20(16)21(25)24(33(19,28)29)13-31-18-7-6-15(12-17(18)22)32(26,27)23-8-10-30-11-9-23/h3-7,12,14H,8-11,13H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,4,5,3,14,15,16,17,6,20,21,11,8,12,9,10,7,13,33,23,22,24,27,28,25,26,29,30,32,31/E:(1,2)(8,9)(10,11)(26,27)(28,29)/CRV:32.6,33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d7;s3;d4s7;s5d6;s6d9;s7;;;s14;s15;;;;s8s18s19;s13s20;s14s15;d13;;;;;s16s17;s9s20;s10s22d25d26;s11s23d27d28;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:0,1.0058,0;;5.2807,-1.2328,0;.868,1.5137,0;5.7808,-2.0988,0;7.2859,-1.2355,0;1.736,-.0013,0;.868,-.4979,0;5.7858,-.3637,0;1.736,1.0058,0;6.7808,-2.1046,0;6.791,-.3607,0;2.6938,-.3126,0;8.7733,-3.8424,0;7.267,-4.7034,0;9.2721,-4.7151,0;7.7658,-5.5761,0;-.1326,-1.4973,0;.8669,-2.4979,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;7.7732,-3.841,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;8.1452,-2.4766,0;6.4088,-3.469,0;8.7709,-5.5864,0;5.2858,.5023,0;2.6938,1.3168,0;7.277,-2.9728,0;7.2935,.5039,0;-.4337,1.2545,0;-.4327,-.2506,0;4.7807,-1.232,0;.868,2.0137,0;5.5295,-2.5311,0;7.7859,-1.2384,0;8.6876,-3.3498,0;9.2437,-3.673,0;6.8822,-5.0227,0;6.886,-4.3796,0;9.6559,-4.3946,0;9.655,-5.0367,0;7.8485,-6.0692,0;7.2949,-5.7441,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;1.3669,-2.4982,0;.3669,-2.4976,0;.8666,-2.9979,0;4.2858,1.0023,0;4.2858,.0023,0;1.3674,-1.4982,0;
Duplicates	CHEMBL109234
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109234.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109234.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109234.sdf