CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190965 (104835)

Formula C₇H₅NO₃S₂

MW 215.24

InChIKey ZCXGMSGCBDSEOY-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 2.6238

PSA 103.88

MR 49.4788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.07281

PM7_Total_Energy_ev -2352.17071

PM7_Electronic_Energy_ev -11746.90875

PM7_Dipole_Debye 6.5282

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.492

PM7_LUMO_Energy_ev -1.724

PM7_COSMO_Area_square_ang 202.3

PM7_COSMO_Volue_cubic_ang 207.33

PM7_Electron_Affinity_ev 1.724

PM7_Ionization_Energy_ev 9.492

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -5.608

PM7_Electronigativity_ev 5.608

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 4.048617919670443

OPENEYE_Name 1,3-benzothiazole-2-sulfonic acid

SMILES c1ccc2c(c1)nc(s2)S(=O)(=O)O

Canonical_SMILES OS(=O)(=O)c1nc2c(s1)cccc2

InChI 1/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)/f/h9H

InChI_3D 1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(9,10,11)/F:1,2,3,4,5,6,7,8,11,9,10,12,13/E:(10,11)/CRV:13.6/rA:18nCCCCCCCNOOOSSHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;;;;s6s7;s7d9d10s11;s1;s2;s3;s4;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;4.2857,1.5024,0;4.2859,-.4976,0;5.2858,.5024,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.5358,.9354,0;

Duplicates ChEBI190965

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190965.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190965.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190965.sdf

Formula	C₇H₅NO₃S₂
MW	215.24
InChIKey	ZCXGMSGCBDSEOY-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	2.6238
PSA	103.88
MR	49.4788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.07281
PM7_Total_Energy_ev	-2352.17071
PM7_Electronic_Energy_ev	-11746.90875
PM7_Dipole_Debye	6.5282
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.492
PM7_LUMO_Energy_ev	-1.724
PM7_COSMO_Area_square_ang	202.3
PM7_COSMO_Volue_cubic_ang	207.33
PM7_Electron_Affinity_ev	1.724
PM7_Ionization_Energy_ev	9.492
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-5.608
PM7_Electronigativity_ev	5.608
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	4.048617919670443
OPENEYE_Name	1,3-benzothiazole-2-sulfonic acid
SMILES	c1ccc2c(c1)nc(s2)S(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)c1nc2c(s1)cccc2
InChI	1/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)/f/h9H
InChI_3D	1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(9,10,11)/F:1,2,3,4,5,6,7,8,11,9,10,12,13/E:(10,11)/CRV:13.6/rA:18nCCCCCCCNOOOSSHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;;;;s6s7;s7d9d10s11;s1;s2;s3;s4;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;4.2857,1.5024,0;4.2859,-.4976,0;5.2858,.5024,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.5358,.9354,0;
Duplicates	ChEBI190965
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190965.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190965.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190965.sdf