CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11472 (9217)

Formula C₁₂H₁₄N₂O₃S

MW 266.31

InChIKey HLLICFJUWSZHRJ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.3364

PSA 88.69

MR 71.5127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.92177

PM7_Total_Energy_ev -3097.37218

PM7_Electronic_Energy_ev -18910.0672

PM7_Dipole_Debye 4.65946

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 291.74

PM7_COSMO_Volue_cubic_ang 299.79

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 3.186881344262295

OPENEYE_Name methyl ~{N}-(6-propoxy-1,3-benzothiazol-2-yl)carbamate

SMILES c1cc(cc2c1nc(s2)NC(=O)OC)OCCC

Canonical_SMILES CCCOc1ccc2c(c1)sc(n2)NC(=O)OC

InChI 1/C12H14N2O3S/c1-3-6-17-8-4-5-9-10(7-8)18-11(13-9)14-12(15)16-2/h4-5,7H,3,6H2,1-2H3,(H,13,14,15)/f/h14H

InChI_3D 1S/C12H14N2O3S/c1-3-6-17-8-4-5-9-10(7-8)18-11(13-9)14-12(15)16-2/h4-5,7H,3,6H2,1-2H3,(H,13,14,15)

AuxInfo 1/1/N:9,10,11,2,1,12,3,5,4,6,7,8,13,14,15,17,16,18/F:m/rA:32nCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;s9;s11;s4d7;s7s8;d8;s5s12;s8s10;s6s7;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.7859,-.3636,0;-3.4611,-.0044,0;6.2859,-1.2296,0;-2.5966,.4981,0;-1.732,1.0007,0;2.6938,-.3125,0;4.2858,.5024,0;4.2859,-1.2297,0;-.8675,1.5032,0;5.7859,-.3636,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;-3.2099,-.4367,0;-3.7124,.4278,0;-3.8934,-.2557,0;5.8529,-1.4796,0;6.7189,-.9795,0;6.5359,-1.6626,0;-2.8479,.9304,0;-2.3453,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.5358,.9354,0;

Duplicates DB11472

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11472.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11472.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11472.sdf

Formula	C₁₂H₁₄N₂O₃S
MW	266.31
InChIKey	HLLICFJUWSZHRJ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.3364
PSA	88.69
MR	71.5127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.92177
PM7_Total_Energy_ev	-3097.37218
PM7_Electronic_Energy_ev	-18910.0672
PM7_Dipole_Debye	4.65946
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	291.74
PM7_COSMO_Volue_cubic_ang	299.79
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	3.186881344262295
OPENEYE_Name	methyl ~{N}-(6-propoxy-1,3-benzothiazol-2-yl)carbamate
SMILES	c1cc(cc2c1nc(s2)NC(=O)OC)OCCC
Canonical_SMILES	CCCOc1ccc2c(c1)sc(n2)NC(=O)OC
InChI	1/C12H14N2O3S/c1-3-6-17-8-4-5-9-10(7-8)18-11(13-9)14-12(15)16-2/h4-5,7H,3,6H2,1-2H3,(H,13,14,15)/f/h14H
InChI_3D	1S/C12H14N2O3S/c1-3-6-17-8-4-5-9-10(7-8)18-11(13-9)14-12(15)16-2/h4-5,7H,3,6H2,1-2H3,(H,13,14,15)
AuxInfo	1/1/N:9,10,11,2,1,12,3,5,4,6,7,8,13,14,15,17,16,18/F:m/rA:32nCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;s9;s11;s4d7;s7s8;d8;s5s12;s8s10;s6s7;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;4.7859,-.3636,0;-3.4611,-.0044,0;6.2859,-1.2296,0;-2.5966,.4981,0;-1.732,1.0007,0;2.6938,-.3125,0;4.2858,.5024,0;4.2859,-1.2297,0;-.8675,1.5032,0;5.7859,-.3636,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;-3.2099,-.4367,0;-3.7124,.4278,0;-3.8934,-.2557,0;5.8529,-1.4796,0;6.7189,-.9795,0;6.5359,-1.6626,0;-2.8479,.9304,0;-2.3453,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.5358,.9354,0;
Duplicates	DB11472
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11472.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11472.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11472.sdf