CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107824 (8367)

Formula C₁₇H₁₃NO₅S

MW 343.35

InChIKey DIOCDXAAZLGSTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

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 2.64

logP 3.0639

PSA 89.13

MR 90.1315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.96664

PM7_Total_Energy_ev -4101.76921

PM7_Electronic_Energy_ev -27868.70425

PM7_Dipole_Debye 4.54124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev -1.375

PM7_COSMO_Area_square_ang 344.79

PM7_COSMO_Volue_cubic_ang 374.26

PM7_Electron_Affinity_ev 1.375

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -5.5405

PM7_Electronigativity_ev 5.5405

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 3.6846885427919815

OPENEYE_Name (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OCN2C(=O)c3ccccc3S2(=O)=O

Canonical_SMILES O=C(OCN1C(=O)c2c(S1(=O)=O)cccc2)/C=C/c1ccccc1

InChI 1/C17H13NO5S/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/h1-11H,12H2

InChI_3D 1S/C17H13NO5S/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/h1-11H,12H2/b11-10+

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,14,15,17,11,10,12,16,13,18,20,19,21,22,23,24/E:(2,3)(6,7)(21,22)/CRV:24.6/rA:37nCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s11;w14;s15;;s13s17;d13;d16;;;s16s17;s12s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s17;s17;/rC:10.2961,2.2347,0;;9.7986,1.3671,0;9.7985,3.1021,0;0,1.0058,0;.868,-.4979,0;8.7934,1.3671,0;8.7933,3.1021,0;.868,1.5137,0;1.736,-.0013,0;8.2857,2.2345,0;1.736,1.0058,0;2.6938,-.3126,0;7.2857,2.2345,0;6.7857,1.3684,0;5.7857,1.3684,0;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;10.7961,2.2347,0;-.4327,-.2506,0;10.0493,.9345,0;10.0492,3.5348,0;-.4337,1.2545,0;.8677,-.9979,0;8.5448,.9333,0;8.5446,3.5358,0;.868,2.0137,0;7.0357,2.6675,0;7.0358,.9354,0;4.2858,1.0023,0;4.2858,.0023,0;

Duplicates CHEMBL107824

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107824.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107824.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107824.sdf

Formula	C₁₇H₁₃NO₅S
MW	343.35
InChIKey	DIOCDXAAZLGSTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
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	2.64
logP	3.0639
PSA	89.13
MR	90.1315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.96664
PM7_Total_Energy_ev	-4101.76921
PM7_Electronic_Energy_ev	-27868.70425
PM7_Dipole_Debye	4.54124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	-1.375
PM7_COSMO_Area_square_ang	344.79
PM7_COSMO_Volue_cubic_ang	374.26
PM7_Electron_Affinity_ev	1.375
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-5.5405
PM7_Electronigativity_ev	5.5405
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	3.6846885427919815
OPENEYE_Name	(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OCN2C(=O)c3ccccc3S2(=O)=O
Canonical_SMILES	O=C(OCN1C(=O)c2c(S1(=O)=O)cccc2)/C=C/c1ccccc1
InChI	1/C17H13NO5S/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/h1-11H,12H2
InChI_3D	1S/C17H13NO5S/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/h1-11H,12H2/b11-10+
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,14,15,17,11,10,12,16,13,18,20,19,21,22,23,24/E:(2,3)(6,7)(21,22)/CRV:24.6/rA:37nCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s11;w14;s15;;s13s17;d13;d16;;;s16s17;s12s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s17;s17;/rC:10.2961,2.2347,0;;9.7986,1.3671,0;9.7985,3.1021,0;0,1.0058,0;.868,-.4979,0;8.7934,1.3671,0;8.7933,3.1021,0;.868,1.5137,0;1.736,-.0013,0;8.2857,2.2345,0;1.736,1.0058,0;2.6938,-.3126,0;7.2857,2.2345,0;6.7857,1.3684,0;5.7857,1.3684,0;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;10.7961,2.2347,0;-.4327,-.2506,0;10.0493,.9345,0;10.0492,3.5348,0;-.4337,1.2545,0;.8677,-.9979,0;8.5448,.9333,0;8.5446,3.5358,0;.868,2.0137,0;7.0357,2.6675,0;7.0358,.9354,0;4.2858,1.0023,0;4.2858,.0023,0;
Duplicates	CHEMBL107824
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107824.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107824.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107824.sdf