CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194692_m2_p0 (107869)

Formula C₁₁H₉ClN₂S

MW 236.72

InChIKey DFKOPKKSCIVOAK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

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 2.94

logP 2.2199

PSA 45.53

MR 66.656

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.09899

PM7_Total_Energy_ev -2287.38763

PM7_Electronic_Energy_ev -13566.96996

PM7_Dipole_Debye 3.2957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.242

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 243.77

PM7_COSMO_Volue_cubic_ang 260.39

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.242

PM7_Energy_Gap_ev 7.366

PM7_Global_Hardness_ev 3.683

PM7_Global_Softness_ev 0.27151778441487917

PM7_Chemical_Potential_ev -4.559

PM7_Electronigativity_ev 4.559

PM7_Back_Donation_Energy_ev -0.92075

PM7_Electrophilicity_ev 2.8216781156665762

OPENEYE_Name 3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b]thiazole

SMILES c1cc(ccc1C2=CSC3=NCCN23)Cl

Canonical_SMILES Clc1ccc(cc1)c1csc2=NCCn12

InChI 1/C11H9ClN2S/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11/h1-4,7H,5-6H2

InChI_3D 1S/C11H9ClN2S/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11/h1-4,7H,5-6H2

AuxInfo 1/0/N:1,2,3,4,10,11,7,5,6,8,9,15,12,13,14/E:(1,2)(3,4)/rA:24nCCCCCCCCCCCNNSClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;;s10;d9s10;s8s9s11;s7s9;s6;s1;s2;s3;s4;s7;s10;s10;s11;s11;/rC:3.7682,-1.9836,0;2.1154,-2.5114,0;4.074,-2.9412,0;2.4212,-3.469,0;2.7905,-1.7736,0;3.402,-3.6887,0;3.0782,-.0149,0;2.4863,-.821,0;1.5413,.493,0;;.5842,-.8118,0;.5915,.8064,0;1.5367,-.5071,0;2.4944,.797,0;3.7062,-4.6413,0;4.1041,-1.6133,0;1.6271,-2.4043,0;4.5628,-3.0462,0;2.0837,-3.8379,0;3.5782,-.0174,0;-.3731,-.3329,0;-.37,.3362,0;.7855,-1.2695,0;.1501,-1.0598,0;

Duplicates ChEBI194692_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194692_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194692_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194692_m2_p0.sdf

Formula	C₁₁H₉ClN₂S
MW	236.72
InChIKey	DFKOPKKSCIVOAK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
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	2.94
logP	2.2199
PSA	45.53
MR	66.656
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.09899
PM7_Total_Energy_ev	-2287.38763
PM7_Electronic_Energy_ev	-13566.96996
PM7_Dipole_Debye	3.2957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.242
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	243.77
PM7_COSMO_Volue_cubic_ang	260.39
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.242
PM7_Energy_Gap_ev	7.366
PM7_Global_Hardness_ev	3.683
PM7_Global_Softness_ev	0.27151778441487917
PM7_Chemical_Potential_ev	-4.559
PM7_Electronigativity_ev	4.559
PM7_Back_Donation_Energy_ev	-0.92075
PM7_Electrophilicity_ev	2.8216781156665762
OPENEYE_Name	3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b]thiazole
SMILES	c1cc(ccc1C2=CSC3=NCCN23)Cl
Canonical_SMILES	Clc1ccc(cc1)c1csc2=NCCn12
InChI	1/C11H9ClN2S/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11/h1-4,7H,5-6H2
InChI_3D	1S/C11H9ClN2S/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11/h1-4,7H,5-6H2
AuxInfo	1/0/N:1,2,3,4,10,11,7,5,6,8,9,15,12,13,14/E:(1,2)(3,4)/rA:24nCCCCCCCCCCCNNSClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;;s10;d9s10;s8s9s11;s7s9;s6;s1;s2;s3;s4;s7;s10;s10;s11;s11;/rC:3.7682,-1.9836,0;2.1154,-2.5114,0;4.074,-2.9412,0;2.4212,-3.469,0;2.7905,-1.7736,0;3.402,-3.6887,0;3.0782,-.0149,0;2.4863,-.821,0;1.5413,.493,0;;.5842,-.8118,0;.5915,.8064,0;1.5367,-.5071,0;2.4944,.797,0;3.7062,-4.6413,0;4.1041,-1.6133,0;1.6271,-2.4043,0;4.5628,-3.0462,0;2.0837,-3.8379,0;3.5782,-.0174,0;-.3731,-.3329,0;-.37,.3362,0;.7855,-1.2695,0;.1501,-1.0598,0;
Duplicates	ChEBI194692_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194692_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194692_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194692_m2_p0.sdf