CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11408 (9164)

Formula C₁₀H₁₆NO₅PS₂

MW 325.33

InChIKey JISACBWYRJHSMG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 3.5644

PSA 115.35

MR 76.276

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.09973

PM7_Total_Energy_ev -3637.55099

PM7_Electronic_Energy_ev -23303.7143

PM7_Dipole_Debye 7.42232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -1.31

PM7_COSMO_Area_square_ang 311.24

PM7_COSMO_Volue_cubic_ang 351.44

PM7_Electron_Affinity_ev 1.31

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -5.203

PM7_Electronigativity_ev 5.203

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 3.4769084253788853

OPENEYE_Name 4-dimethoxyphosphinothioyloxy-~{N},~{N}-dimethyl-benzenesulfonamide

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

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

InChI 1/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3

InChI_3D 1S/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6,11,12,13,15,16,14,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:19.6/rA:35nCCCCCCCCCCNOOOOOPSSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7s8;;;s5;s9;s10;s14s15s16;d17;s6s11d12d13;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;-.866,4.5104,0;-.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;.616,4.9434,0;1.116,4.0774,0;1.299,4.7604,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.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;

Duplicates DB11408

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11408.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11408.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11408.sdf

Formula	C₁₀H₁₆NO₅PS₂
MW	325.33
InChIKey	JISACBWYRJHSMG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	3.5644
PSA	115.35
MR	76.276
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.09973
PM7_Total_Energy_ev	-3637.55099
PM7_Electronic_Energy_ev	-23303.7143
PM7_Dipole_Debye	7.42232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-1.31
PM7_COSMO_Area_square_ang	311.24
PM7_COSMO_Volue_cubic_ang	351.44
PM7_Electron_Affinity_ev	1.31
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-5.203
PM7_Electronigativity_ev	5.203
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	3.4769084253788853
OPENEYE_Name	4-dimethoxyphosphinothioyloxy-~{N},~{N}-dimethyl-benzenesulfonamide
SMILES	c1cc(ccc1OP(=S)(OC)OC)S(=O)(=O)N(C)C
Canonical_SMILES	COP(=S)(Oc1ccc(cc1)S(=O)(=O)N(C)C)OC
InChI	1/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3
InChI_3D	1S/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6,11,12,13,15,16,14,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:19.6/rA:35nCCCCCCCCCCNOOOOOPSSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7s8;;;s5;s9;s10;s14s15s16;d17;s6s11d12d13;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;-.866,4.5104,0;-.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;.616,4.9434,0;1.116,4.0774,0;1.299,4.7604,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.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;
Duplicates	DB11408
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11408.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11408.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11408.sdf