CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186235 (2528068)

Formula C₁₄H₉NO₅S

MW 303.29

InChIKey RIONGRJJGYJGNO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

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 2.04

logP 3.0488

PSA 89.13

MR 76.2225

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.40383

PM7_Total_Energy_ev -3679.45708

PM7_Electronic_Energy_ev -23991.38569

PM7_Dipole_Debye 3.71548

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.872

PM7_LUMO_Energy_ev -1.504

PM7_COSMO_Area_square_ang 286.62

PM7_COSMO_Volue_cubic_ang 314.97

PM7_Electron_Affinity_ev 1.504

PM7_Ionization_Energy_ev 9.872

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -5.688

PM7_Electronigativity_ev 5.688

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 3.866317399617591

OPENEYE_Name phenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate

SMILES c1ccc(cc1)OC(=O)N2C(=O)c3ccccc3S2(=O)=O

Canonical_SMILES O=C(N1C(=O)c2c(S1(=O)=O)cccc2)Oc1ccccc1

InChI 1/C14H9NO5S/c16-13-11-8-4-5-9-12(11)21(18,19)15(13)14(17)20-10-6-2-1-3-7-10/h1-9H

InChI_3D 1S/C14H9NO5S/c16-13-11-8-4-5-9-12(11)21(18,19)15(13)14(17)20-10-6-2-1-3-7-10/h1-9H

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,11,10,12,13,14,15,16,17,18,19,20,21/E:(2,3)(6,7)(18,19)/CRV:21.6/rA:30nCCCCCCCCCCCCCCNOOOOOSHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s13s14;d13;d14;;;s11s14;s12s15d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:7.7961,1.3685,0;;7.2987,.501,0;7.2986,2.236,0;0,1.0058,0;.868,-.4979,0;6.2935,.5009,0;6.2934,2.2359,0;.868,1.5137,0;1.736,-.0013,0;5.7857,1.3684,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;3.2858,.5022,0;3.0028,-1.2637,0;4.7858,-.3637,0;2.2871,2.2304,0;3.5598,1.8168,0;4.7857,1.3683,0;2.6938,1.3168,0;8.2961,1.3685,0;-.4327,-.2506,0;7.5494,.0683,0;7.5492,2.6686,0;-.4337,1.2545,0;.8677,-.9979,0;6.0448,.0671,0;6.0447,2.6696,0;.868,2.0137,0;

Duplicates CHEMBL5186235

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186235.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186235.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186235.sdf

Formula	C₁₄H₉NO₅S
MW	303.29
InChIKey	RIONGRJJGYJGNO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
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	2.04
logP	3.0488
PSA	89.13
MR	76.2225
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.40383
PM7_Total_Energy_ev	-3679.45708
PM7_Electronic_Energy_ev	-23991.38569
PM7_Dipole_Debye	3.71548
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.872
PM7_LUMO_Energy_ev	-1.504
PM7_COSMO_Area_square_ang	286.62
PM7_COSMO_Volue_cubic_ang	314.97
PM7_Electron_Affinity_ev	1.504
PM7_Ionization_Energy_ev	9.872
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-5.688
PM7_Electronigativity_ev	5.688
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	3.866317399617591
OPENEYE_Name	phenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
SMILES	c1ccc(cc1)OC(=O)N2C(=O)c3ccccc3S2(=O)=O
Canonical_SMILES	O=C(N1C(=O)c2c(S1(=O)=O)cccc2)Oc1ccccc1
InChI	1/C14H9NO5S/c16-13-11-8-4-5-9-12(11)21(18,19)15(13)14(17)20-10-6-2-1-3-7-10/h1-9H
InChI_3D	1S/C14H9NO5S/c16-13-11-8-4-5-9-12(11)21(18,19)15(13)14(17)20-10-6-2-1-3-7-10/h1-9H
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,11,10,12,13,14,15,16,17,18,19,20,21/E:(2,3)(6,7)(18,19)/CRV:21.6/rA:30nCCCCCCCCCCCCCCNOOOOOSHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s13s14;d13;d14;;;s11s14;s12s15d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:7.7961,1.3685,0;;7.2987,.501,0;7.2986,2.236,0;0,1.0058,0;.868,-.4979,0;6.2935,.5009,0;6.2934,2.2359,0;.868,1.5137,0;1.736,-.0013,0;5.7857,1.3684,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;3.2858,.5022,0;3.0028,-1.2637,0;4.7858,-.3637,0;2.2871,2.2304,0;3.5598,1.8168,0;4.7857,1.3683,0;2.6938,1.3168,0;8.2961,1.3685,0;-.4327,-.2506,0;7.5494,.0683,0;7.5492,2.6686,0;-.4337,1.2545,0;.8677,-.9979,0;6.0448,.0671,0;6.0447,2.6696,0;.868,2.0137,0;
Duplicates	CHEMBL5186235
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186235.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186235.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186235.sdf