CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111174 (12142)

Formula C₂₁H₂₄N₂O₇S₂

MW 480.55

InChIKey CLYBWDZBWSWXNK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

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 0

XLogP3 0

XLogP 1.68

logP 4.0493

PSA 127.05

MR 123.51

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.16409

PM7_Total_Energy_ev -5695.37984

PM7_Electronic_Energy_ev -47751.83529

PM7_Dipole_Debye 9.44163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -1.37

PM7_COSMO_Area_square_ang 444.92

PM7_COSMO_Volue_cubic_ang 520.26

PM7_Electron_Affinity_ev 1.37

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -5.396

PM7_Electronigativity_ev 5.396

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 3.6160973671137606

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

SMILES c1cc(c2c(c1)S(=O)(=O)N(C2=O)COc3ccc(cc3)S(=O)(=O)N4CCOCC4)C(C)C

Canonical_SMILES O=C1c2c(cccc2S(=O)(=O)N1COc1ccc(cc1)S(=O)(=O)N1CCOCC1)C(C)C

InChI 1/C21H24N2O7S2/c1-15(2)18-4-3-5-19-20(18)21(24)23(32(19,27)28)14-30-16-6-8-17(9-7-16)31(25,26)22-10-12-29-13-11-22/h3-9,15H,10-14H2,1-2H3

InChI_3D 1S/C21H24N2O7S2/c1-15(2)18-4-3-5-19-20(18)21(24)23(32(19,27)28)14-30-16-6-8-17(9-7-16)31(25,26)22-10-12-29-13-11-22/h3-9,15H,10-14H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,5,3,4,6,7,14,15,16,17,20,21,10,12,9,11,8,13,23,22,24,27,28,25,26,29,30,32,31/E:(1,2)(6,7)(8,9)(10,11)(12,13)(25,26)(27,28)/CRV:31.6,32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;s8;;;s14;s15;;;;s9s18s19;s13s20;s14s15;d13;;;;;s16s17;s10s20;s11s22d25d26;s12s23d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:0,1.0058,0;;6.7859,-.3607,0;5.2834,-1.2283,0;.868,1.5137,0;7.2885,-1.2312,0;5.786,-2.0988,0;1.736,-.0013,0;.868,-.4979,0;5.7858,-.3637,0;1.736,1.0058,0;6.7912,-2.1047,0;2.6938,-.3126,0;8.7913,-3.8337,0;7.2888,-4.7013,0;9.2939,-4.7042,0;7.7914,-5.5718,0;-.1326,-1.4973,0;.8669,-2.4979,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;7.7913,-3.8367,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;8.1572,-2.4706,0;6.4252,-3.4707,0;8.7966,-5.5777,0;5.2858,.5023,0;2.6938,1.3168,0;7.2912,-2.9707,0;-.4337,1.2545,0;-.4327,-.2506,0;7.0352,.0727,0;4.7834,-1.2276,0;.868,2.0137,0;7.7885,-1.2297,0;5.5348,-2.5311,0;8.7035,-3.3415,0;9.2609,-3.6622,0;6.9055,-5.0223,0;6.9064,-4.3792,0;9.6763,-4.382,0;9.6782,-5.0241,0;7.8763,-6.0645,0;7.3213,-5.7419,0;-.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 CHEMBL111174

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111174.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111174.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111174.sdf

Formula	C₂₁H₂₄N₂O₇S₂
MW	480.55
InChIKey	CLYBWDZBWSWXNK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
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	0
XLogP3	0
XLogP	1.68
logP	4.0493
PSA	127.05
MR	123.51
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.16409
PM7_Total_Energy_ev	-5695.37984
PM7_Electronic_Energy_ev	-47751.83529
PM7_Dipole_Debye	9.44163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-1.37
PM7_COSMO_Area_square_ang	444.92
PM7_COSMO_Volue_cubic_ang	520.26
PM7_Electron_Affinity_ev	1.37
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-5.396
PM7_Electronigativity_ev	5.396
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	3.6160973671137606
OPENEYE_Name	4-isopropyl-2-[(4-morpholinosulfonylphenoxy)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILES	c1cc(c2c(c1)S(=O)(=O)N(C2=O)COc3ccc(cc3)S(=O)(=O)N4CCOCC4)C(C)C
Canonical_SMILES	O=C1c2c(cccc2S(=O)(=O)N1COc1ccc(cc1)S(=O)(=O)N1CCOCC1)C(C)C
InChI	1/C21H24N2O7S2/c1-15(2)18-4-3-5-19-20(18)21(24)23(32(19,27)28)14-30-16-6-8-17(9-7-16)31(25,26)22-10-12-29-13-11-22/h3-9,15H,10-14H2,1-2H3
InChI_3D	1S/C21H24N2O7S2/c1-15(2)18-4-3-5-19-20(18)21(24)23(32(19,27)28)14-30-16-6-8-17(9-7-16)31(25,26)22-10-12-29-13-11-22/h3-9,15H,10-14H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,5,3,4,6,7,14,15,16,17,20,21,10,12,9,11,8,13,23,22,24,27,28,25,26,29,30,32,31/E:(1,2)(6,7)(8,9)(10,11)(12,13)(25,26)(27,28)/CRV:31.6,32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;s8;;;s14;s15;;;;s9s18s19;s13s20;s14s15;d13;;;;;s16s17;s10s20;s11s22d25d26;s12s23d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:0,1.0058,0;;6.7859,-.3607,0;5.2834,-1.2283,0;.868,1.5137,0;7.2885,-1.2312,0;5.786,-2.0988,0;1.736,-.0013,0;.868,-.4979,0;5.7858,-.3637,0;1.736,1.0058,0;6.7912,-2.1047,0;2.6938,-.3126,0;8.7913,-3.8337,0;7.2888,-4.7013,0;9.2939,-4.7042,0;7.7914,-5.5718,0;-.1326,-1.4973,0;.8669,-2.4979,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;7.7913,-3.8367,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;8.1572,-2.4706,0;6.4252,-3.4707,0;8.7966,-5.5777,0;5.2858,.5023,0;2.6938,1.3168,0;7.2912,-2.9707,0;-.4337,1.2545,0;-.4327,-.2506,0;7.0352,.0727,0;4.7834,-1.2276,0;.868,2.0137,0;7.7885,-1.2297,0;5.5348,-2.5311,0;8.7035,-3.3415,0;9.2609,-3.6622,0;6.9055,-5.0223,0;6.9064,-4.3792,0;9.6763,-4.382,0;9.6782,-5.0241,0;7.8763,-6.0645,0;7.3213,-5.7419,0;-.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	CHEMBL111174
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111174.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111174.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111174.sdf