CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00848_p0 (965)

Formula C₁₁H₁₂N₂S

MW 204.29

InChIKey HLFSDGLLUJUHTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 1.5196

PSA 40.9

MR 67.821

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.74347

PM7_Total_Energy_ev -2061.05891

PM7_Electronic_Energy_ev -12575.14609

PM7_Dipole_Debye 5.1565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 229.36

PM7_COSMO_Volue_cubic_ang 244.21

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -4.7005

PM7_Electronigativity_ev 4.7005

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 2.6823722532475416

OPENEYE_Name (6~{S})-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole

SMILES c1ccc(cc1)C2CN3C(=N2)SCC3

Canonical_SMILES C1CN2C(=N[C@H](C2)c2ccccc2)S1

InChI 1/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2

InChI_3D 1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,8,10,9,6,11,7,12,13,14/E:(2,3)(4,5)/rA:26cCCCCCCCCCCCNNSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s6s9;d7s11;s7s8s9;s7s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;/rC:-2.228,2.0245,0;-1.2764,2.332,0;-2.4432,1.0479,0;-.5325,1.656,0;-1.6992,.3719,0;-.7401,.6725,0;1.5413,.493,0;2.4863,-.821,0;.5842,-.8118,0;3.0782,-.0149,0;;.5915,.8064,0;1.5367,-.5071,0;2.4944,.797,0;-2.598,2.3607,0;-1.1709,2.8207,0;-2.9196,.8962,0;-.0567,1.8097,0;-1.8069,-.1164,0;2.918,-1.0732,0;2.2806,-1.2767,0;.7855,-1.2695,0;.1501,-1.0598,0;3.4514,.3178,0;3.4481,-.3513,0;-.3731,-.3329,0;

Duplicates DB00848_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00848_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00848_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00848_p0.sdf

Formula	C₁₁H₁₂N₂S
MW	204.29
InChIKey	HLFSDGLLUJUHTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	1.5196
PSA	40.9
MR	67.821
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.74347
PM7_Total_Energy_ev	-2061.05891
PM7_Electronic_Energy_ev	-12575.14609
PM7_Dipole_Debye	5.1565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	229.36
PM7_COSMO_Volue_cubic_ang	244.21
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-4.7005
PM7_Electronigativity_ev	4.7005
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	2.6823722532475416
OPENEYE_Name	(6~{S})-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole
SMILES	c1ccc(cc1)C2CN3C(=N2)SCC3
Canonical_SMILES	C1CN2C(=N[C@H](C2)c2ccccc2)S1
InChI	1/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2
InChI_3D	1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,8,10,9,6,11,7,12,13,14/E:(2,3)(4,5)/rA:26cCCCCCCCCCCCNNSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s6s9;d7s11;s7s8s9;s7s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;/rC:-2.228,2.0245,0;-1.2764,2.332,0;-2.4432,1.0479,0;-.5325,1.656,0;-1.6992,.3719,0;-.7401,.6725,0;1.5413,.493,0;2.4863,-.821,0;.5842,-.8118,0;3.0782,-.0149,0;;.5915,.8064,0;1.5367,-.5071,0;2.4944,.797,0;-2.598,2.3607,0;-1.1709,2.8207,0;-2.9196,.8962,0;-.0567,1.8097,0;-1.8069,-.1164,0;2.918,-1.0732,0;2.2806,-1.2767,0;.7855,-1.2695,0;.1501,-1.0598,0;3.4514,.3178,0;3.4481,-.3513,0;-.3731,-.3329,0;
Duplicates	DB00848_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00848_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00848_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00848_p0.sdf