CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07073 (6427)

Formula C₁₃H₁₈N₂O₂S

MW 266.36

InChIKey DZXMARZBAUMWLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 2.1998

PSA 70.67

MR 75.0485

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.30367

PM7_Total_Energy_ev -2979.58294

PM7_Electronic_Energy_ev -20505.31394

PM7_Dipole_Debye 3.37095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 279.93

PM7_COSMO_Volue_cubic_ang 312.25

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -4.5775

PM7_Electronigativity_ev 4.5775

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 2.6935989523074944

OPENEYE_Name 5,5-dimethyl-2-morpholino-4,6-dihydro-1,3-benzothiazol-7-one

SMILES c12c(nc(s1)N3CCOCC3)CC(CC2=O)(C)C

Canonical_SMILES O=C1CC(C)(C)Cc2c1sc(n2)N1CCOCC1

InChI 1/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3

InChI_3D 1S/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3

AuxInfo 1/0/N:12,13,7,8,9,10,5,6,2,4,1,3,11,14,15,16,17,18/E:(1,2)(3,4)(5,6)/rA:36nCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s4;;;s7;s8;s5s6;s11;s11;s2d3;s3s7s8;d4;s9s10;s1s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:1.736,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;.868,1.5138,0;.868,-.4978,0;0,1.0058,0;4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;;-.5954,-1.6456,0;-.985,.1727,0;2.6938,-.3125,0;4.2858,.5024,0;.868,2.5138,0;6.2962,.5025,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;-.4922,.918,0;-.1729,1.475,0;4.3131,1.54,0;4.8696,1.8624,0;4.8697,-.8576,0;4.3132,-.5352,0;5.7006,1.8622,0;6.2576,1.5428,0;6.2577,-.5379,0;5.7008,-.8573,0;-.1252,-1.8157,0;-1.0655,-1.4755,0;-.7655,-2.1158,0;-1.0713,-.3198,0;-1.4775,.259,0;-.8986,.6652,0;

Duplicates DB07073

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07073.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07073.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07073.sdf

Formula	C₁₃H₁₈N₂O₂S
MW	266.36
InChIKey	DZXMARZBAUMWLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	2.1998
PSA	70.67
MR	75.0485
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.30367
PM7_Total_Energy_ev	-2979.58294
PM7_Electronic_Energy_ev	-20505.31394
PM7_Dipole_Debye	3.37095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	279.93
PM7_COSMO_Volue_cubic_ang	312.25
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-4.5775
PM7_Electronigativity_ev	4.5775
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	2.6935989523074944
OPENEYE_Name	5,5-dimethyl-2-morpholino-4,6-dihydro-1,3-benzothiazol-7-one
SMILES	c12c(nc(s1)N3CCOCC3)CC(CC2=O)(C)C
Canonical_SMILES	O=C1CC(C)(C)Cc2c1sc(n2)N1CCOCC1
InChI	1/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3
InChI_3D	1S/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3
AuxInfo	1/0/N:12,13,7,8,9,10,5,6,2,4,1,3,11,14,15,16,17,18/E:(1,2)(3,4)(5,6)/rA:36nCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s4;;;s7;s8;s5s6;s11;s11;s2d3;s3s7s8;d4;s9s10;s1s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:1.736,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;.868,1.5138,0;.868,-.4978,0;0,1.0058,0;4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;;-.5954,-1.6456,0;-.985,.1727,0;2.6938,-.3125,0;4.2858,.5024,0;.868,2.5138,0;6.2962,.5025,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;-.4922,.918,0;-.1729,1.475,0;4.3131,1.54,0;4.8696,1.8624,0;4.8697,-.8576,0;4.3132,-.5352,0;5.7006,1.8622,0;6.2576,1.5428,0;6.2577,-.5379,0;5.7008,-.8573,0;-.1252,-1.8157,0;-1.0655,-1.4755,0;-.7655,-2.1158,0;-1.0713,-.3198,0;-1.4775,.259,0;-.8986,.6652,0;
Duplicates	DB07073
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07073.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07073.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07073.sdf