CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07927 (7431)

Formula C₁₂H₉NO₇S₂

MW 343.33

InChIKey RDPXXOOKKRIKFN-KJQBJTEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 2.8047

PSA 177.62

MR 77.3743

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.68158

PM7_Total_Energy_ev -4201.88604

PM7_Electronic_Energy_ev -28101.26065

PM7_Dipole_Debye 5.97533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev -1.758

PM7_COSMO_Area_square_ang 287.45

PM7_COSMO_Volue_cubic_ang 337.2

PM7_Electron_Affinity_ev 1.758

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -5.6475

PM7_Electronigativity_ev 5.6475

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 4.1000457963748556

OPENEYE_Name 3-[(4-carboxy-2-hydroxy-phenyl)sulfamoyl]thiophene-2-carboxylic acid

SMILES c1cc(c(cc1C(=O)O)O)NS(=O)(=O)c2ccsc2C(=O)O

Canonical_SMILES Oc1cc(ccc1NS(=O)(=O)c1ccsc1C(=O)O)C(=O)O

InChI 1/C12H9NO7S2/c14-8-5-6(11(15)16)1-2-7(8)13-22(19,20)9-3-4-21-10(9)12(17)18/h1-5,13-14H,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C12H9NO7S2/c14-8-5-6(11(15)16)1-2-7(8)13-22(19,20)9-3-4-21-10(9)12(17)18/h1-5,13-14H,(H,15,16)(H,17,18)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9,10,11,12,13,18,14,19,15,20,16,17,21,22/E:(15,16)(17,18)(19,20)/F:1,2,3,5,4,6,7,8,9,10,11,12,13,18,19,14,20,15,16,17,21,22/E:(19,20)/CRV:22.6/rA:31nCCCCCCCCCCCCNOOOOOOOSSHHHHHHHHH/rB:d1;;;d3;s1d4;s2;s4d7;s3;d9;s6;s10;s7;d11;d12;;;s8;s11;s12;s5s10;s9s13d16d17;s1;s2;s3;s4;s5;s13;s18;s19;s20;/rC:.0534,-4.2313,0;.4613,-3.3182,0;;1.6356,-4.9435,0;-.3065,.9518,0;.6355,-5.0444,0;1.4614,-3.2173,0;2.0536,-4.0294,0;1.0015,0,0;1.3133,.9518,0;.2236,-5.9557,0;2.2648,1.2595,0;2.1751,-1.6195,0;-.7715,-6.0546,0;3.007,.5893,0;2.398,-.2229,0;.7786,-1.3965,0;3.0486,-3.9291,0;.8068,-6.768,0;2.4741,2.2373,0;.5008,1.5426,0;1.5883,-.8097,0;-.4441,-4.2815,0;.1685,-2.9129,0;-.2944,-.4041,0;1.9266,-5.3501,0;-.7821,1.1061,0;2.6724,-1.5678,0;3.2538,-3.4731,0;.6009,-7.2236,0;2.9498,2.3912,0;

Duplicates DB07927

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07927.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07927.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07927.sdf

Formula	C₁₂H₉NO₇S₂
MW	343.33
InChIKey	RDPXXOOKKRIKFN-KJQBJTEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	2.8047
PSA	177.62
MR	77.3743
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.68158
PM7_Total_Energy_ev	-4201.88604
PM7_Electronic_Energy_ev	-28101.26065
PM7_Dipole_Debye	5.97533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	-1.758
PM7_COSMO_Area_square_ang	287.45
PM7_COSMO_Volue_cubic_ang	337.2
PM7_Electron_Affinity_ev	1.758
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-5.6475
PM7_Electronigativity_ev	5.6475
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	4.1000457963748556
OPENEYE_Name	3-[(4-carboxy-2-hydroxy-phenyl)sulfamoyl]thiophene-2-carboxylic acid
SMILES	c1cc(c(cc1C(=O)O)O)NS(=O)(=O)c2ccsc2C(=O)O
Canonical_SMILES	Oc1cc(ccc1NS(=O)(=O)c1ccsc1C(=O)O)C(=O)O
InChI	1/C12H9NO7S2/c14-8-5-6(11(15)16)1-2-7(8)13-22(19,20)9-3-4-21-10(9)12(17)18/h1-5,13-14H,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C12H9NO7S2/c14-8-5-6(11(15)16)1-2-7(8)13-22(19,20)9-3-4-21-10(9)12(17)18/h1-5,13-14H,(H,15,16)(H,17,18)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9,10,11,12,13,18,14,19,15,20,16,17,21,22/E:(15,16)(17,18)(19,20)/F:1,2,3,5,4,6,7,8,9,10,11,12,13,18,19,14,20,15,16,17,21,22/E:(19,20)/CRV:22.6/rA:31nCCCCCCCCCCCCNOOOOOOOSSHHHHHHHHH/rB:d1;;;d3;s1d4;s2;s4d7;s3;d9;s6;s10;s7;d11;d12;;;s8;s11;s12;s5s10;s9s13d16d17;s1;s2;s3;s4;s5;s13;s18;s19;s20;/rC:.0534,-4.2313,0;.4613,-3.3182,0;;1.6356,-4.9435,0;-.3065,.9518,0;.6355,-5.0444,0;1.4614,-3.2173,0;2.0536,-4.0294,0;1.0015,0,0;1.3133,.9518,0;.2236,-5.9557,0;2.2648,1.2595,0;2.1751,-1.6195,0;-.7715,-6.0546,0;3.007,.5893,0;2.398,-.2229,0;.7786,-1.3965,0;3.0486,-3.9291,0;.8068,-6.768,0;2.4741,2.2373,0;.5008,1.5426,0;1.5883,-.8097,0;-.4441,-4.2815,0;.1685,-2.9129,0;-.2944,-.4041,0;1.9266,-5.3501,0;-.7821,1.1061,0;2.6724,-1.5678,0;3.2538,-3.4731,0;.6009,-7.2236,0;2.9498,2.3912,0;
Duplicates	DB07927
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07927.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07927.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07927.sdf