CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199921 (2542914)

Formula C₁₃H₇NO₆S

MW 305.26

InChIKey NTXPGPUNJDYDFF-GPQMBLKYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 1.3309

PSA 142.03

MR 70.8953

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.35519

PM7_Total_Energy_ev -3824.7543

PM7_Electronic_Energy_ev -24432.84602

PM7_Dipole_Debye 2.7995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev -2.483

PM7_COSMO_Area_square_ang 273.38

PM7_COSMO_Volue_cubic_ang 300.11

PM7_Electron_Affinity_ev 2.483

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 7.028

PM7_Global_Hardness_ev 3.514

PM7_Global_Softness_ev 0.28457598178713717

PM7_Chemical_Potential_ev -5.997

PM7_Electronigativity_ev 5.997

PM7_Back_Donation_Energy_ev -0.8785

PM7_Electrophilicity_ev 5.1172465850882185

OPENEYE_Name 5-hydroxy-3-methoxy-4,9-dioxo-benzo[f][1,2]benzothiazole-8-carboxylic acid

SMILES c1cc(c2c(c1C(=O)O)C(=O)c3c(c(ns3)OC)C2=O)O

Canonical_SMILES COc1nsc2c1C(=O)c1c(C2=O)c(ccc1O)C(=O)O

InChI 1/C13H7NO6S/c1-20-12-8-9(16)7-5(15)3-2-4(13(18)19)6(7)10(17)11(8)21-14-12/h2-3,15H,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C13H7NO6S/c1-20-12-8-9(16)7-5(15)3-2-4(13(18)19)6(7)10(17)11(8)21-14-12/h2-3,15H,1H3,(H,18,19)

AuxInfo 1/1/N:13,1,2,6,7,3,4,5,10,11,8,9,12,14,18,15,16,17,19,20,21/E:(18,19)/F:13,1,2,6,7,3,4,5,10,11,8,9,12,14,18,15,16,19,17,20,21/rA:28nCCCCCCCCCCCCCNOOOOOOSHHHHHHH/rB:d1;;s3;;s1d3;s2d4;d5;s5;s4s5;s3s8;s6;;d9;d10;d11;d12;s7;s12;s9s13;s8s14;s1;s2;s13;s13;s13;s18;s19;/rC:.0051,1.0096,0;;1.7499,1.0008,0;1.744,-.0048,0;3.4868,-.0107,0;.8772,1.5129,0;.8671,-.5065,0;3.4876,.9907,0;4.4389,-.3208,0;2.6071,-.5099,0;2.6189,1.5014,0;.8808,2.5129,0;5.7252,-1.4808,0;5.0282,.4889,0;2.6004,-1.5099,0;2.6233,2.5014,0;1.7486,3.0098,0;.8626,-1.5065,0;.0166,3.016,0;4.7472,-1.2721,0;4.4402,1.2993,0;-.4273,1.2607,0;-.4343,-.2478,0;5.8295,-.9918,0;6.2142,-1.5851,0;5.6208,-1.9697,0;1.2945,-1.7584,0;.0184,3.516,0;

Duplicates CHEMBL5199921

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199921.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199921.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199921.sdf

Formula	C₁₃H₇NO₆S
MW	305.26
InChIKey	NTXPGPUNJDYDFF-GPQMBLKYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	1.3309
PSA	142.03
MR	70.8953
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.35519
PM7_Total_Energy_ev	-3824.7543
PM7_Electronic_Energy_ev	-24432.84602
PM7_Dipole_Debye	2.7995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	-2.483
PM7_COSMO_Area_square_ang	273.38
PM7_COSMO_Volue_cubic_ang	300.11
PM7_Electron_Affinity_ev	2.483
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	7.028
PM7_Global_Hardness_ev	3.514
PM7_Global_Softness_ev	0.28457598178713717
PM7_Chemical_Potential_ev	-5.997
PM7_Electronigativity_ev	5.997
PM7_Back_Donation_Energy_ev	-0.8785
PM7_Electrophilicity_ev	5.1172465850882185
OPENEYE_Name	5-hydroxy-3-methoxy-4,9-dioxo-benzo[f][1,2]benzothiazole-8-carboxylic acid
SMILES	c1cc(c2c(c1C(=O)O)C(=O)c3c(c(ns3)OC)C2=O)O
Canonical_SMILES	COc1nsc2c1C(=O)c1c(C2=O)c(ccc1O)C(=O)O
InChI	1/C13H7NO6S/c1-20-12-8-9(16)7-5(15)3-2-4(13(18)19)6(7)10(17)11(8)21-14-12/h2-3,15H,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C13H7NO6S/c1-20-12-8-9(16)7-5(15)3-2-4(13(18)19)6(7)10(17)11(8)21-14-12/h2-3,15H,1H3,(H,18,19)
AuxInfo	1/1/N:13,1,2,6,7,3,4,5,10,11,8,9,12,14,18,15,16,17,19,20,21/E:(18,19)/F:13,1,2,6,7,3,4,5,10,11,8,9,12,14,18,15,16,19,17,20,21/rA:28nCCCCCCCCCCCCCNOOOOOOSHHHHHHH/rB:d1;;s3;;s1d3;s2d4;d5;s5;s4s5;s3s8;s6;;d9;d10;d11;d12;s7;s12;s9s13;s8s14;s1;s2;s13;s13;s13;s18;s19;/rC:.0051,1.0096,0;;1.7499,1.0008,0;1.744,-.0048,0;3.4868,-.0107,0;.8772,1.5129,0;.8671,-.5065,0;3.4876,.9907,0;4.4389,-.3208,0;2.6071,-.5099,0;2.6189,1.5014,0;.8808,2.5129,0;5.7252,-1.4808,0;5.0282,.4889,0;2.6004,-1.5099,0;2.6233,2.5014,0;1.7486,3.0098,0;.8626,-1.5065,0;.0166,3.016,0;4.7472,-1.2721,0;4.4402,1.2993,0;-.4273,1.2607,0;-.4343,-.2478,0;5.8295,-.9918,0;6.2142,-1.5851,0;5.6208,-1.9697,0;1.2945,-1.7584,0;.0184,3.516,0;
Duplicates	CHEMBL5199921
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199921.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199921.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199921.sdf