CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08306_t0 (7888)

Formula C₁₁H₈N₂O₆S₂

MW 328.31

InChIKey CITCNTPVKZFUAJ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 3.7237

PSA 169.75

MR 75.6335

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.44113

PM7_Total_Energy_ev -3953.22347

PM7_Electronic_Energy_ev -25913.77945

PM7_Dipole_Debye 4.15004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.849

PM7_LUMO_Energy_ev -1.986

PM7_COSMO_Area_square_ang 276.02

PM7_COSMO_Volue_cubic_ang 322.49

PM7_Electron_Affinity_ev 1.986

PM7_Ionization_Energy_ev 9.849

PM7_Energy_Gap_ev 7.863

PM7_Global_Hardness_ev 3.9315

PM7_Global_Softness_ev 0.2543558438255119

PM7_Chemical_Potential_ev -5.9175

PM7_Electronigativity_ev 5.9175

PM7_Back_Donation_Energy_ev -0.982875

PM7_Electrophilicity_ev 4.453364650896605

OPENEYE_Name 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid

SMILES c1cc(cc(c1)[N+](=O)[O-])NS(=O)(=O)c2ccsc2C(=O)O

Canonical_SMILES OC(=O)c1sccc1S(=O)(=O)Nc1cccc(c1)[N](=O)O

InChI 1/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)/f/h14H

InChI_3D 1S/C11H9N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)(H,16,17)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,10,11,12,13,15,19,14,16,17,18,20,21/E:(14,15)(16,17)(18,19)/F:1,2,3,4,6,5,7,8,9,10,11,12,13,19,15,14,16,17,18,20,21/E:(16,17)(18,19)/CRV:13.5,21.6/rA:29nCCCCCCCCCCCNN+O-OOOOOSSHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s4;d9;s10;s7;s8;s13;d11;d13;;;s11;s6s10;s9s12d17d18;s1;s2;s3;s4;s5;s6;s12;s19;/rC:1.6432,-4.9427,0;2.047,-4.0279,0;.6435,-5.0481,0;;.4617,-3.3226,0;-.3065,.9518,0;1.4614,-3.2173,0;.0477,-4.2385,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;2.1751,-1.6195,0;-.9468,-4.3433,0;-1.3533,-5.2569,0;3.007,.5893,0;-1.5348,-3.5344,0;2.398,-.2229,0;.7786,-1.3965,0;2.4741,2.2373,0;.5008,1.5426,0;1.5883,-.8097,0;1.9378,-5.3468,0;2.5443,-3.9755,0;.4416,-5.5055,0;-.2944,-.4041,0;.1689,-2.9173,0;-.7821,1.1061,0;2.6724,-1.5678,0;2.9498,2.3912,0;

Duplicates DB08306_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08306_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08306_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08306_t0.sdf

Formula	C₁₁H₈N₂O₆S₂
MW	328.31
InChIKey	CITCNTPVKZFUAJ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	3.7237
PSA	169.75
MR	75.6335
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.44113
PM7_Total_Energy_ev	-3953.22347
PM7_Electronic_Energy_ev	-25913.77945
PM7_Dipole_Debye	4.15004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.849
PM7_LUMO_Energy_ev	-1.986
PM7_COSMO_Area_square_ang	276.02
PM7_COSMO_Volue_cubic_ang	322.49
PM7_Electron_Affinity_ev	1.986
PM7_Ionization_Energy_ev	9.849
PM7_Energy_Gap_ev	7.863
PM7_Global_Hardness_ev	3.9315
PM7_Global_Softness_ev	0.2543558438255119
PM7_Chemical_Potential_ev	-5.9175
PM7_Electronigativity_ev	5.9175
PM7_Back_Donation_Energy_ev	-0.982875
PM7_Electrophilicity_ev	4.453364650896605
OPENEYE_Name	3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid
SMILES	c1cc(cc(c1)[N+](=O)[O-])NS(=O)(=O)c2ccsc2C(=O)O
Canonical_SMILES	OC(=O)c1sccc1S(=O)(=O)Nc1cccc(c1)[N](=O)O
InChI	1/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)/f/h14H
InChI_3D	1S/C11H9N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)(H,16,17)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,10,11,12,13,15,19,14,16,17,18,20,21/E:(14,15)(16,17)(18,19)/F:1,2,3,4,6,5,7,8,9,10,11,12,13,19,15,14,16,17,18,20,21/E:(16,17)(18,19)/CRV:13.5,21.6/rA:29nCCCCCCCCCCCNN+O-OOOOOSSHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s4;d9;s10;s7;s8;s13;d11;d13;;;s11;s6s10;s9s12d17d18;s1;s2;s3;s4;s5;s6;s12;s19;/rC:1.6432,-4.9427,0;2.047,-4.0279,0;.6435,-5.0481,0;;.4617,-3.3226,0;-.3065,.9518,0;1.4614,-3.2173,0;.0477,-4.2385,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;2.1751,-1.6195,0;-.9468,-4.3433,0;-1.3533,-5.2569,0;3.007,.5893,0;-1.5348,-3.5344,0;2.398,-.2229,0;.7786,-1.3965,0;2.4741,2.2373,0;.5008,1.5426,0;1.5883,-.8097,0;1.9378,-5.3468,0;2.5443,-3.9755,0;.4416,-5.5055,0;-.2944,-.4041,0;.1689,-2.9173,0;-.7821,1.1061,0;2.6724,-1.5678,0;2.9498,2.3912,0;
Duplicates	DB08306_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08306_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08306_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08306_t0.sdf