CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15326 (12388)

Formula C₇H₉NO₅S₂

MW 251.27

InChIKey RZRWBKKAFHXNEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP 2.3101

PSA 117.3

MR 51.3542

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.44752

PM7_Total_Energy_ev -2995.70324

PM7_Electronic_Energy_ev -17327.37197

PM7_Dipole_Debye 5.6113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 219.98

PM7_COSMO_Volue_cubic_ang 242.99

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 8.561

PM7_Global_Hardness_ev 4.2805

PM7_Global_Softness_ev 0.2336175680411167

PM7_Chemical_Potential_ev -5.5035

PM7_Electronigativity_ev 5.5035

PM7_Back_Donation_Energy_ev -1.070125

PM7_Electrophilicity_ev 3.5379642857142857

OPENEYE_Name ~{N}-hydroxy-2-methylsulfonyl-benzenesulfonamide

SMILES c1ccc(c(c1)S(=O)(=O)C)S(=O)(=O)NO

Canonical_SMILES ONS(=O)(=O)c1ccccc1S(=O)(=O)C

InChI 1/C7H9NO5S2/c1-14(10,11)6-4-2-3-5-7(6)15(12,13)8-9/h2-5,8-9H,1H3

InChI_3D 1S/C7H9NO5S2/c1-14(10,11)6-4-2-3-5-7(6)15(12,13)8-9/h2-5,8-9H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,13,9,10,11,12,14,15/E:(10,11)(12,13)/CRV:14.6,15.6/rA:24nCCCCCCCNOOOOOSSHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s8;s5s7d9d10;s6s8d11d12;s1;s2;s3;s4;s7;s7;s7;s8;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2531,2.8707,0;0,4.7604,0;1.8882,3.2407,0;2.8831,1.5057,0;-1,3.7604,0;1,3.7604,0;.866,5.2604,0;2.3856,2.3732,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-.433,5.0104,0;.866,5.7604,0;

Duplicates DB15326

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15326.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15326.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15326.sdf

Formula	C₇H₉NO₅S₂
MW	251.27
InChIKey	RZRWBKKAFHXNEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	2.3101
PSA	117.3
MR	51.3542
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.44752
PM7_Total_Energy_ev	-2995.70324
PM7_Electronic_Energy_ev	-17327.37197
PM7_Dipole_Debye	5.6113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	219.98
PM7_COSMO_Volue_cubic_ang	242.99
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	8.561
PM7_Global_Hardness_ev	4.2805
PM7_Global_Softness_ev	0.2336175680411167
PM7_Chemical_Potential_ev	-5.5035
PM7_Electronigativity_ev	5.5035
PM7_Back_Donation_Energy_ev	-1.070125
PM7_Electrophilicity_ev	3.5379642857142857
OPENEYE_Name	~{N}-hydroxy-2-methylsulfonyl-benzenesulfonamide
SMILES	c1ccc(c(c1)S(=O)(=O)C)S(=O)(=O)NO
Canonical_SMILES	ONS(=O)(=O)c1ccccc1S(=O)(=O)C
InChI	1/C7H9NO5S2/c1-14(10,11)6-4-2-3-5-7(6)15(12,13)8-9/h2-5,8-9H,1H3
InChI_3D	1S/C7H9NO5S2/c1-14(10,11)6-4-2-3-5-7(6)15(12,13)8-9/h2-5,8-9H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,13,9,10,11,12,14,15/E:(10,11)(12,13)/CRV:14.6,15.6/rA:24nCCCCCCCNOOOOOSSHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s8;s5s7d9d10;s6s8d11d12;s1;s2;s3;s4;s7;s7;s7;s8;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2531,2.8707,0;0,4.7604,0;1.8882,3.2407,0;2.8831,1.5057,0;-1,3.7604,0;1,3.7604,0;.866,5.2604,0;2.3856,2.3732,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-.433,5.0104,0;.866,5.7604,0;
Duplicates	DB15326
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15326.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15326.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15326.sdf