CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110616 (11476)

Formula C₁₇H₁₅NO₅S

MW 345.37

InChIKey WXWKJTBAXVTBOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

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 2.07

logP 2.9833

PSA 89.13

MR 89.8135

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.67224

PM7_Total_Energy_ev -4129.611

PM7_Electronic_Energy_ev -31837.3558

PM7_Dipole_Debye 4.73868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -1.299

PM7_COSMO_Area_square_ang 300.85

PM7_COSMO_Volue_cubic_ang 389.63

PM7_Electron_Affinity_ev 1.299

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -5.392

PM7_Electronigativity_ev 5.392

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 3.5516325433667237

OPENEYE_Name (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 3-phenylpropanoate

SMILES c1ccc(cc1)CCC(=O)OCN2C(=O)c3ccccc3S2(=O)=O

Canonical_SMILES O=C(OCN1C(=O)c2c(S1(=O)=O)cccc2)CCc1ccccc1

InChI 1/C17H15NO5S/c19-16(11-10-13-6-2-1-3-7-13)23-12-18-17(20)14-8-4-5-9-15(14)24(18,21)22/h1-9H,10-12H2

InChI_3D 1S/C17H15NO5S/c19-16(11-10-13-6-2-1-3-7-13)23-12-18-17(20)14-8-4-5-9-15(14)24(18,21)22/h1-9H,10-12H2

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,15,16,17,11,10,12,14,13,18,20,19,21,22,23,24/E:(2,3)(6,7)(21,22)/CRV:24.6/rA:39nCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s14s15;;s13s17;d13;d14;;;s14s17;s12s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;/rC:10.7962,1.3687,0;;10.2987,.5011,0;10.2986,2.2361,0;0,1.0058,0;.868,-.4979,0;9.2935,.5011,0;9.2934,2.2361,0;.868,1.5137,0;1.736,-.0013,0;8.7857,1.3685,0;1.736,1.0058,0;2.6938,-.3126,0;5.7857,1.3684,0;7.7857,1.3685,0;6.7857,1.3684,0;4.2858,.5023,0;3.2858,.5022,0;3.0028,-1.2637,0;5.2857,2.2344,0;2.2871,2.2304,0;3.5598,1.8168,0;5.2858,.5023,0;2.6938,1.3168,0;11.2962,1.3687,0;-.4327,-.2506,0;10.5494,.0685,0;10.5492,2.6688,0;-.4337,1.2545,0;.8677,-.9979,0;9.0448,.0673,0;9.0447,2.6698,0;.868,2.0137,0;7.7858,.8685,0;7.7857,1.8685,0;6.7857,1.8684,0;6.7858,.8684,0;4.2858,1.0023,0;4.2858,.0023,0;

Duplicates CHEMBL110616

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110616.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110616.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110616.sdf

Formula	C₁₇H₁₅NO₅S
MW	345.37
InChIKey	WXWKJTBAXVTBOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
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	2.07
logP	2.9833
PSA	89.13
MR	89.8135
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.67224
PM7_Total_Energy_ev	-4129.611
PM7_Electronic_Energy_ev	-31837.3558
PM7_Dipole_Debye	4.73868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-1.299
PM7_COSMO_Area_square_ang	300.85
PM7_COSMO_Volue_cubic_ang	389.63
PM7_Electron_Affinity_ev	1.299
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-5.392
PM7_Electronigativity_ev	5.392
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	3.5516325433667237
OPENEYE_Name	(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 3-phenylpropanoate
SMILES	c1ccc(cc1)CCC(=O)OCN2C(=O)c3ccccc3S2(=O)=O
Canonical_SMILES	O=C(OCN1C(=O)c2c(S1(=O)=O)cccc2)CCc1ccccc1
InChI	1/C17H15NO5S/c19-16(11-10-13-6-2-1-3-7-13)23-12-18-17(20)14-8-4-5-9-15(14)24(18,21)22/h1-9H,10-12H2
InChI_3D	1S/C17H15NO5S/c19-16(11-10-13-6-2-1-3-7-13)23-12-18-17(20)14-8-4-5-9-15(14)24(18,21)22/h1-9H,10-12H2
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,15,16,17,11,10,12,14,13,18,20,19,21,22,23,24/E:(2,3)(6,7)(21,22)/CRV:24.6/rA:39nCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s14s15;;s13s17;d13;d14;;;s14s17;s12s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;/rC:10.7962,1.3687,0;;10.2987,.5011,0;10.2986,2.2361,0;0,1.0058,0;.868,-.4979,0;9.2935,.5011,0;9.2934,2.2361,0;.868,1.5137,0;1.736,-.0013,0;8.7857,1.3685,0;1.736,1.0058,0;2.6938,-.3126,0;5.7857,1.3684,0;7.7857,1.3685,0;6.7857,1.3684,0;4.2858,.5023,0;3.2858,.5022,0;3.0028,-1.2637,0;5.2857,2.2344,0;2.2871,2.2304,0;3.5598,1.8168,0;5.2858,.5023,0;2.6938,1.3168,0;11.2962,1.3687,0;-.4327,-.2506,0;10.5494,.0685,0;10.5492,2.6688,0;-.4337,1.2545,0;.8677,-.9979,0;9.0448,.0673,0;9.0447,2.6698,0;.868,2.0137,0;7.7858,.8685,0;7.7857,1.8685,0;6.7857,1.8684,0;6.7858,.8684,0;4.2858,1.0023,0;4.2858,.0023,0;
Duplicates	CHEMBL110616
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110616.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110616.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110616.sdf