CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107368 (7863)

Formula C₁₆H₁₃NO₇S₂

MW 395.4

InChIKey KGOKKYXJENMHIU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 2.9052

PSA 131.65

MR 93.1345

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.54575

PM7_Total_Energy_ev -4746.44657

PM7_Electronic_Energy_ev -33540.40198

PM7_Dipole_Debye 9.78393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.323

PM7_LUMO_Energy_ev -1.506

PM7_COSMO_Area_square_ang 363.5

PM7_COSMO_Volue_cubic_ang 406.26

PM7_Electron_Affinity_ev 1.506

PM7_Ionization_Energy_ev 10.323

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -5.9145

PM7_Electronigativity_ev 5.9145

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 3.967484433480776

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

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

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

InChI 1/C16H13NO7S2/c18-15(10-25(20,21)12-6-2-1-3-7-12)24-11-17-16(19)13-8-4-5-9-14(13)26(17,22)23/h1-9H,10-11H2

InChI_3D 1S/C16H13NO7S2/c18-15(10-25(20,21)12-6-2-1-3-7-12)24-11-17-16(19)13-8-4-5-9-14(13)26(17,22)23/h1-9H,10-11H2

AuxInfo 1/0/N:1,4,5,2,3,8,9,6,7,15,16,12,10,11,14,13,17,19,18,22,23,20,21,24,26,25/E:(2,3)(6,7)(20,21)(22,23)/CRV:25.6,26.6/rA:39nCCCCCCCCCCCCCCCCNOOOOOOOSSHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;;s14;;s13s16;d13;d14;;;;;s14s16;s11s17d20d21;s12s15d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;/rC:10.7962,1.3687,0;;0,1.0058,0;10.2987,.5011,0;10.2986,2.2361,0;.868,-.4979,0;.868,1.5137,0;9.2935,.5011,0;9.2934,2.2361,0;1.736,-.0013,0;1.736,1.0058,0;8.7857,1.3685,0;2.6938,-.3126,0;5.7857,1.3684,0;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;7.7858,.3685,0;7.7857,2.3685,0;5.2858,.5023,0;2.6938,1.3168,0;7.7857,1.3685,0;11.2962,1.3687,0;-.4327,-.2506,0;-.4337,1.2545,0;10.5494,.0685,0;10.5492,2.6688,0;.8677,-.9979,0;.868,2.0137,0;9.0448,.0673,0;9.0447,2.6698,0;6.7857,1.8684,0;6.7858,.8684,0;4.2858,1.0023,0;4.2858,.0023,0;

Duplicates CHEMBL107368

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107368.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107368.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107368.sdf

Formula	C₁₆H₁₃NO₇S₂
MW	395.4
InChIKey	KGOKKYXJENMHIU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	2.9052
PSA	131.65
MR	93.1345
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.54575
PM7_Total_Energy_ev	-4746.44657
PM7_Electronic_Energy_ev	-33540.40198
PM7_Dipole_Debye	9.78393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.323
PM7_LUMO_Energy_ev	-1.506
PM7_COSMO_Area_square_ang	363.5
PM7_COSMO_Volue_cubic_ang	406.26
PM7_Electron_Affinity_ev	1.506
PM7_Ionization_Energy_ev	10.323
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-5.9145
PM7_Electronigativity_ev	5.9145
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	3.967484433480776
OPENEYE_Name	(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2-(benzenesulfonyl)acetate
SMILES	c1ccc(cc1)S(=O)(=O)CC(=O)OCN2C(=O)c3ccccc3S2(=O)=O
Canonical_SMILES	O=C(CS(=O)(=O)c1ccccc1)OCN1C(=O)c2c(S1(=O)=O)cccc2
InChI	1/C16H13NO7S2/c18-15(10-25(20,21)12-6-2-1-3-7-12)24-11-17-16(19)13-8-4-5-9-14(13)26(17,22)23/h1-9H,10-11H2
InChI_3D	1S/C16H13NO7S2/c18-15(10-25(20,21)12-6-2-1-3-7-12)24-11-17-16(19)13-8-4-5-9-14(13)26(17,22)23/h1-9H,10-11H2
AuxInfo	1/0/N:1,4,5,2,3,8,9,6,7,15,16,12,10,11,14,13,17,19,18,22,23,20,21,24,26,25/E:(2,3)(6,7)(20,21)(22,23)/CRV:25.6,26.6/rA:39nCCCCCCCCCCCCCCCCNOOOOOOOSSHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;;s14;;s13s16;d13;d14;;;;;s14s16;s11s17d20d21;s12s15d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;/rC:10.7962,1.3687,0;;0,1.0058,0;10.2987,.5011,0;10.2986,2.2361,0;.868,-.4979,0;.868,1.5137,0;9.2935,.5011,0;9.2934,2.2361,0;1.736,-.0013,0;1.736,1.0058,0;8.7857,1.3685,0;2.6938,-.3126,0;5.7857,1.3684,0;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;7.7858,.3685,0;7.7857,2.3685,0;5.2858,.5023,0;2.6938,1.3168,0;7.7857,1.3685,0;11.2962,1.3687,0;-.4327,-.2506,0;-.4337,1.2545,0;10.5494,.0685,0;10.5492,2.6688,0;.8677,-.9979,0;.868,2.0137,0;9.0448,.0673,0;9.0447,2.6698,0;6.7857,1.8684,0;6.7858,.8684,0;4.2858,1.0023,0;4.2858,.0023,0;
Duplicates	CHEMBL107368
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107368.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107368.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107368.sdf