CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104411 (4582)

Formula C₁₃H₁₁N₃O₃S₂

MW 321.37

InChIKey VALKHDCWFZQVEK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.9725

PSA 117.68

MR 83.4867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.61978

PM7_Total_Energy_ev -3542.49133

PM7_Electronic_Energy_ev -23127.66597

PM7_Dipole_Debye 6.63342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 302.28

PM7_COSMO_Volue_cubic_ang 334.9

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 7.297

PM7_Global_Hardness_ev 3.6485

PM7_Global_Softness_ev 0.27408524050979854

PM7_Chemical_Potential_ev -4.9965

PM7_Electronigativity_ev 4.9965

PM7_Back_Donation_Energy_ev -0.912125

PM7_Electrophilicity_ev 3.4212706934356585

OPENEYE_Name ~{N}-[4-(3-oxoisothiazolo[5,4-b]pyridin-2-yl)phenyl]methanesulfonamide

SMILES c1cc2c(nc1)sn(c2=O)c3ccc(cc3)NS(=O)(=O)C

Canonical_SMILES O=c1c2cccnc2sn1c1ccc(cc1)NS(=O)(=O)C

InChI 1/C13H11N3O3S2/c1-21(18,19)15-9-4-6-10(7-5-9)16-13(17)11-3-2-8-14-12(11)20-16/h2-8,15H,1H3

InChI_3D 1S/C13H11N3O3S2/c1-21(18,19)15-9-4-6-10(7-5-9)16-13(17)11-3-2-8-14-12(11)20-16/h2-8,15H,1H3

AuxInfo 1/0/N:13,1,2,5,6,3,4,7,10,9,8,11,12,14,16,15,17,18,19,20,21/E:(4,5)(6,7)(18,19)/CRV:21.6/rA:32nCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;;d7s11;s9s12;s10;d12;;;s11s15;s13s16d18d19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s16;/rC:;.868,-.4978,0;4.7834,-.3651,0;4.7832,1.3699,0;5.7886,-.3651,0;5.7884,1.3699,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;1.736,1.0058,0;2.6938,-.3125,0;9.0463,-1.2294,0;.868,1.5138,0;3.2858,.5023,0;8.0462,.5026,0;3.0028,-1.2636,0;9.4122,.1366,0;7.6803,-.8635,0;2.6938,1.3169,0;8.5463,-.3634,0;-.4327,-.2506,0;.8677,-.9978,0;4.5327,-.7978,0;4.5326,1.8025,0;6.0373,-.7988,0;6.0371,1.8037,0;-.4337,1.2545,0;8.6133,-1.4794,0;9.4793,-.9794,0;9.2963,-1.6624,0;8.2962,.9356,0;

Duplicates CHEMBL104411

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104411.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104411.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104411.sdf

Formula	C₁₃H₁₁N₃O₃S₂
MW	321.37
InChIKey	VALKHDCWFZQVEK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.9725
PSA	117.68
MR	83.4867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.61978
PM7_Total_Energy_ev	-3542.49133
PM7_Electronic_Energy_ev	-23127.66597
PM7_Dipole_Debye	6.63342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	302.28
PM7_COSMO_Volue_cubic_ang	334.9
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	7.297
PM7_Global_Hardness_ev	3.6485
PM7_Global_Softness_ev	0.27408524050979854
PM7_Chemical_Potential_ev	-4.9965
PM7_Electronigativity_ev	4.9965
PM7_Back_Donation_Energy_ev	-0.912125
PM7_Electrophilicity_ev	3.4212706934356585
OPENEYE_Name	~{N}-[4-(3-oxoisothiazolo[5,4-b]pyridin-2-yl)phenyl]methanesulfonamide
SMILES	c1cc2c(nc1)sn(c2=O)c3ccc(cc3)NS(=O)(=O)C
Canonical_SMILES	O=c1c2cccnc2sn1c1ccc(cc1)NS(=O)(=O)C
InChI	1/C13H11N3O3S2/c1-21(18,19)15-9-4-6-10(7-5-9)16-13(17)11-3-2-8-14-12(11)20-16/h2-8,15H,1H3
InChI_3D	1S/C13H11N3O3S2/c1-21(18,19)15-9-4-6-10(7-5-9)16-13(17)11-3-2-8-14-12(11)20-16/h2-8,15H,1H3
AuxInfo	1/0/N:13,1,2,5,6,3,4,7,10,9,8,11,12,14,16,15,17,18,19,20,21/E:(4,5)(6,7)(18,19)/CRV:21.6/rA:32nCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;;d7s11;s9s12;s10;d12;;;s11s15;s13s16d18d19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s16;/rC:;.868,-.4978,0;4.7834,-.3651,0;4.7832,1.3699,0;5.7886,-.3651,0;5.7884,1.3699,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;1.736,1.0058,0;2.6938,-.3125,0;9.0463,-1.2294,0;.868,1.5138,0;3.2858,.5023,0;8.0462,.5026,0;3.0028,-1.2636,0;9.4122,.1366,0;7.6803,-.8635,0;2.6938,1.3169,0;8.5463,-.3634,0;-.4327,-.2506,0;.8677,-.9978,0;4.5327,-.7978,0;4.5326,1.8025,0;6.0373,-.7988,0;6.0371,1.8037,0;-.4337,1.2545,0;8.6133,-1.4794,0;9.4793,-.9794,0;9.2963,-1.6624,0;8.2962,.9356,0;
Duplicates	CHEMBL104411
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104411.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104411.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104411.sdf