CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08329 (7917)

Formula C₁₀H₁₄N₂O₄S₂

MW 290.35

InChIKey HMHVCUVYZFYAJI-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 3.1909

PSA 114.3

MR 71.0424

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.14073

PM7_Total_Energy_ev -3324.36355

PM7_Electronic_Energy_ev -21397.75909

PM7_Dipole_Debye 5.28136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.012

PM7_LUMO_Energy_ev -0.619

PM7_COSMO_Area_square_ang 269.48

PM7_COSMO_Volue_cubic_ang 302.86

PM7_Electron_Affinity_ev 0.619

PM7_Ionization_Energy_ev 10.012

PM7_Energy_Gap_ev 9.393

PM7_Global_Hardness_ev 4.6965

PM7_Global_Softness_ev 0.21292451825827743

PM7_Chemical_Potential_ev -5.3155

PM7_Electronigativity_ev 5.3155

PM7_Back_Donation_Energy_ev -1.174125

PM7_Electrophilicity_ev 3.00804218567018

OPENEYE_Name 4-[(2~{S})-1,1-dioxothiazinan-2-yl]benzenesulfonamide

SMILES c1cc(ccc1N2CCCCS2(=O)=O)S(=O)(=O)N

Canonical_SMILES O=S1(=O)CCCCN1c1ccc(cc1)S(=O)(=O)N

InChI 1/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)/f/h11H2

InChI_3D 1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)

AuxInfo 1/1/N:7,8,1,2,3,4,9,10,5,6,12,11,13,14,15,16,17,18/E:(3,4)(5,6)(13,14)(15,16)/F:m/E:m/CRV:17.6,18.6/rA:32cCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s5s9;;;;;;s10s11d13d14;s6s12d15d16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:3.2487,1.8681,0;2.3857,3.3733,0;4.1207,2.3682,0;3.2577,3.8733,0;2.3856,2.3732,0;4.1296,3.3733,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8646,4.3682,0;-.6443,2.7752,0;.6443,2.7752,0;5.4946,3.0032,0;4.4997,4.7382,0;0,2.0104,0;4.9971,3.8707,0;3.2465,1.3682,0;1.953,3.6239,0;4.5523,2.1156,0;3.2577,4.3733,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;6.2969,4.1169,0;5.8661,4.8682,0;

Duplicates DB08329

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08329.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08329.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08329.sdf

Formula	C₁₀H₁₄N₂O₄S₂
MW	290.35
InChIKey	HMHVCUVYZFYAJI-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	3.1909
PSA	114.3
MR	71.0424
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.14073
PM7_Total_Energy_ev	-3324.36355
PM7_Electronic_Energy_ev	-21397.75909
PM7_Dipole_Debye	5.28136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.012
PM7_LUMO_Energy_ev	-0.619
PM7_COSMO_Area_square_ang	269.48
PM7_COSMO_Volue_cubic_ang	302.86
PM7_Electron_Affinity_ev	0.619
PM7_Ionization_Energy_ev	10.012
PM7_Energy_Gap_ev	9.393
PM7_Global_Hardness_ev	4.6965
PM7_Global_Softness_ev	0.21292451825827743
PM7_Chemical_Potential_ev	-5.3155
PM7_Electronigativity_ev	5.3155
PM7_Back_Donation_Energy_ev	-1.174125
PM7_Electrophilicity_ev	3.00804218567018
OPENEYE_Name	4-[(2~{S})-1,1-dioxothiazinan-2-yl]benzenesulfonamide
SMILES	c1cc(ccc1N2CCCCS2(=O)=O)S(=O)(=O)N
Canonical_SMILES	O=S1(=O)CCCCN1c1ccc(cc1)S(=O)(=O)N
InChI	1/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)/f/h11H2
InChI_3D	1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)
AuxInfo	1/1/N:7,8,1,2,3,4,9,10,5,6,12,11,13,14,15,16,17,18/E:(3,4)(5,6)(13,14)(15,16)/F:m/E:m/CRV:17.6,18.6/rA:32cCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s5s9;;;;;;s10s11d13d14;s6s12d15d16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:3.2487,1.8681,0;2.3857,3.3733,0;4.1207,2.3682,0;3.2577,3.8733,0;2.3856,2.3732,0;4.1296,3.3733,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8646,4.3682,0;-.6443,2.7752,0;.6443,2.7752,0;5.4946,3.0032,0;4.4997,4.7382,0;0,2.0104,0;4.9971,3.8707,0;3.2465,1.3682,0;1.953,3.6239,0;4.5523,2.1156,0;3.2577,4.3733,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;6.2969,4.1169,0;5.8661,4.8682,0;
Duplicates	DB08329
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08329.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08329.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08329.sdf