CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105730_t0 (5943)

Formula C₈H₁₀N₂O₅S₂

MW 278.3

InChIKey UXGFMDKHLGDQJS-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.57

logP 2.5223

PSA 163.73

MR 62.3677

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.57998

PM7_Total_Energy_ev -3316.56483

PM7_Electronic_Energy_ev -19190.86616

PM7_Dipole_Debye 7.11237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -1.616

PM7_COSMO_Area_square_ang 264.82

PM7_COSMO_Volue_cubic_ang 287.01

PM7_Electron_Affinity_ev 1.616

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 7.603

PM7_Global_Hardness_ev 3.8015

PM7_Global_Softness_ev 0.2630540576088386

PM7_Chemical_Potential_ev -5.4175

PM7_Electronigativity_ev 5.4175

PM7_Back_Donation_Energy_ev -0.950375

PM7_Electrophilicity_ev 3.8602270485334738

OPENEYE_Name 4-(2-hydroxyethylsulfanyl)-3-nitro-benzenesulfonamide

SMILES c1cc(cc(c1SCCO)[N+](=O)[O-])S(=O)(=O)N

Canonical_SMILES OCCSc1ccc(cc1[N](=O)O)S(=O)(=O)N

InChI 1/C8H10N2O5S2/c9-17(14,15)6-1-2-8(16-4-3-11)7(5-6)10(12)13/h1-2,5,11H,3-4H2,(H2,9,14,15)/f/h9H2

InChI_3D 1S/C8H11N2O5S2/c9-17(14,15)6-1-2-8(16-4-3-11)7(5-6)10(12)13/h1-2,5,11H,3-4H2,(H,12,13)(H2,9,14,15)

AuxInfo 1/1/N:2,1,7,8,3,6,4,5,9,10,15,11,12,13,14,16,17/E:(12,13)(14,15)/F:m/E:m/CRV:10.5,17.6/rA:27nCCCCCCCCNN+O-OOOOSSHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;;s4;s10;d10;;;s7;s5s8;s6s9d13d14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-1.7321,-2,0;-.866,-1.5,0;0,4.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;-2.5981,-2.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-1.567,0;-1.4821,-2.433,0;-.616,-1.933,0;-1.116,-1.067,0;-.433,4.2604,0;.433,4.2604,0;-3.0311,-2.25,0;

Duplicates CHEMBL105730_t0;CHEMBL105730_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105730_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105730_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105730_t0.sdf

Formula	C₈H₁₀N₂O₅S₂
MW	278.3
InChIKey	UXGFMDKHLGDQJS-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.57
logP	2.5223
PSA	163.73
MR	62.3677
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.57998
PM7_Total_Energy_ev	-3316.56483
PM7_Electronic_Energy_ev	-19190.86616
PM7_Dipole_Debye	7.11237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-1.616
PM7_COSMO_Area_square_ang	264.82
PM7_COSMO_Volue_cubic_ang	287.01
PM7_Electron_Affinity_ev	1.616
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	7.603
PM7_Global_Hardness_ev	3.8015
PM7_Global_Softness_ev	0.2630540576088386
PM7_Chemical_Potential_ev	-5.4175
PM7_Electronigativity_ev	5.4175
PM7_Back_Donation_Energy_ev	-0.950375
PM7_Electrophilicity_ev	3.8602270485334738
OPENEYE_Name	4-(2-hydroxyethylsulfanyl)-3-nitro-benzenesulfonamide
SMILES	c1cc(cc(c1SCCO)[N+](=O)[O-])S(=O)(=O)N
Canonical_SMILES	OCCSc1ccc(cc1[N](=O)O)S(=O)(=O)N
InChI	1/C8H10N2O5S2/c9-17(14,15)6-1-2-8(16-4-3-11)7(5-6)10(12)13/h1-2,5,11H,3-4H2,(H2,9,14,15)/f/h9H2
InChI_3D	1S/C8H11N2O5S2/c9-17(14,15)6-1-2-8(16-4-3-11)7(5-6)10(12)13/h1-2,5,11H,3-4H2,(H,12,13)(H2,9,14,15)
AuxInfo	1/1/N:2,1,7,8,3,6,4,5,9,10,15,11,12,13,14,16,17/E:(12,13)(14,15)/F:m/E:m/CRV:10.5,17.6/rA:27nCCCCCCCCNN+O-OOOOSSHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;;s4;s10;d10;;;s7;s5s8;s6s9d13d14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-1.7321,-2,0;-.866,-1.5,0;0,4.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;-2.5981,-2.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-1.567,0;-1.4821,-2.433,0;-.616,-1.933,0;-1.116,-1.067,0;-.433,4.2604,0;.433,4.2604,0;-3.0311,-2.25,0;
Duplicates	CHEMBL105730_t0;CHEMBL105730_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105730_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105730_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105730_t0.sdf