CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11392 (9154)

Formula C₈H₁₂NO₅PS₂

MW 297.28

InChIKey BSBSDQUZDZXGFN-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 3.6618

PSA 138.13

MR 66.4734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.87641

PM7_Total_Energy_ev -3338.05545

PM7_Electronic_Energy_ev -19244.33096

PM7_Dipole_Debye 4.69472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -1.301

PM7_COSMO_Area_square_ang 281.84

PM7_COSMO_Volue_cubic_ang 306.77

PM7_Electron_Affinity_ev 1.301

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -5.1965

PM7_Electronigativity_ev 5.1965

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 3.4660008022076756

OPENEYE_Name 4-dimethoxyphosphinothioyloxybenzenesulfonamide

SMILES c1cc(ccc1OP(=S)(OC)OC)S(=O)(=O)N

Canonical_SMILES COP(=S)(Oc1ccc(cc1)S(=O)(=O)N)OC

InChI 1/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11)/f/h9H2

InChI_3D 1S/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11)

AuxInfo 1/1/N:7,8,1,2,3,4,5,6,9,10,11,13,14,12,15,16,17/E:(1,2)(3,4)(5,6)(10,11)(12,13)/F:m/E:m/CRV:17.6/rA:29nCCCCCCCCNOOOOOPSSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;s7;s8;s12s13s14;d15;s6s9d10d11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.134,-3.9821,0;2.5981,-3.25,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1.75,0;.366,-3.116,0;1.7321,-2.75,0;.866,-2.25,0;1.366,-1.384,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.299,-4.2321,0;-.567,-3.7321,0;-.384,-4.4151,0;2.8481,-2.817,0;2.3481,-3.683,0;3.0311,-3.5,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates DB11392

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11392.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11392.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11392.sdf

Formula	C₈H₁₂NO₅PS₂
MW	297.28
InChIKey	BSBSDQUZDZXGFN-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	3.6618
PSA	138.13
MR	66.4734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.87641
PM7_Total_Energy_ev	-3338.05545
PM7_Electronic_Energy_ev	-19244.33096
PM7_Dipole_Debye	4.69472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-1.301
PM7_COSMO_Area_square_ang	281.84
PM7_COSMO_Volue_cubic_ang	306.77
PM7_Electron_Affinity_ev	1.301
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-5.1965
PM7_Electronigativity_ev	5.1965
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	3.4660008022076756
OPENEYE_Name	4-dimethoxyphosphinothioyloxybenzenesulfonamide
SMILES	c1cc(ccc1OP(=S)(OC)OC)S(=O)(=O)N
Canonical_SMILES	COP(=S)(Oc1ccc(cc1)S(=O)(=O)N)OC
InChI	1/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11)/f/h9H2
InChI_3D	1S/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11)
AuxInfo	1/1/N:7,8,1,2,3,4,5,6,9,10,11,13,14,12,15,16,17/E:(1,2)(3,4)(5,6)(10,11)(12,13)/F:m/E:m/CRV:17.6/rA:29nCCCCCCCCNOOOOOPSSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;s7;s8;s12s13s14;d15;s6s9d10d11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.134,-3.9821,0;2.5981,-3.25,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1.75,0;.366,-3.116,0;1.7321,-2.75,0;.866,-2.25,0;1.366,-1.384,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.299,-4.2321,0;-.567,-3.7321,0;-.384,-4.4151,0;2.8481,-2.817,0;2.3481,-3.683,0;3.0311,-3.5,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	DB11392
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11392.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11392.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11392.sdf