CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194674 (107850)

Formula C₁₂H₁₁ClN₂OS

MW 266.74

InChIKey TVPWJTHNUYRPAI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.0485

PSA 60.19

MR 69.9355

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.31921

PM7_Total_Energy_ev -2732.869

PM7_Electronic_Energy_ev -16196.18481

PM7_Dipole_Debye 3.71464

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 280.34

PM7_COSMO_Volue_cubic_ang 298.12

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 7.536

PM7_Global_Hardness_ev 3.768

PM7_Global_Softness_ev 0.2653927813163482

PM7_Chemical_Potential_ev -4.776

PM7_Electronigativity_ev 4.776

PM7_Back_Donation_Energy_ev -0.942

PM7_Electrophilicity_ev 3.026828025477707

OPENEYE_Name 1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-ethanone

SMILES c1cc(ccc1C(=O)CSc2nccn2C)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)CSc1nccn1C

InChI 1/C12H11ClN2OS/c1-15-7-6-14-12(15)17-8-11(16)9-2-4-10(13)5-3-9/h2-7H,8H2,1H3

InChI_3D 1S/C12H11ClN2OS/c1-15-7-6-14-12(15)17-8-11(16)9-2-4-10(13)5-3-9/h2-7H,8H2,1H3

AuxInfo 1/0/N:11,1,2,3,4,5,6,12,7,8,10,9,17,13,14,15,16/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCNNOSClHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s7;;s10;s5d9;s6s9s11;d10;s9s12;s8;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;/rC:3.8408,4.5017,0;4.3748,2.8509,0;4.7972,4.811,0;5.3312,3.1602,0;;-.3065,.9519,0;3.6345,3.5232,0;5.5473,4.1419,0;1.3131,.9519,0;2.683,3.2154,0;.4992,2.5426,0;2.4738,2.2375,0;1.0014,0,0;.5007,1.5426,0;1.9407,3.8855,0;2.2646,1.2597,0;6.4987,4.4496,0;3.4692,4.8362,0;4.2695,2.3621,0;4.9004,5.3003,0;5.7013,2.8241,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.9627,2.1329,0;1.9848,2.3421,0;

Duplicates ChEBI194674

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194674.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194674.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194674.sdf

Formula	C₁₂H₁₁ClN₂OS
MW	266.74
InChIKey	TVPWJTHNUYRPAI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.0485
PSA	60.19
MR	69.9355
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.31921
PM7_Total_Energy_ev	-2732.869
PM7_Electronic_Energy_ev	-16196.18481
PM7_Dipole_Debye	3.71464
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	280.34
PM7_COSMO_Volue_cubic_ang	298.12
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	7.536
PM7_Global_Hardness_ev	3.768
PM7_Global_Softness_ev	0.2653927813163482
PM7_Chemical_Potential_ev	-4.776
PM7_Electronigativity_ev	4.776
PM7_Back_Donation_Energy_ev	-0.942
PM7_Electrophilicity_ev	3.026828025477707
OPENEYE_Name	1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-ethanone
SMILES	c1cc(ccc1C(=O)CSc2nccn2C)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)CSc1nccn1C
InChI	1/C12H11ClN2OS/c1-15-7-6-14-12(15)17-8-11(16)9-2-4-10(13)5-3-9/h2-7H,8H2,1H3
InChI_3D	1S/C12H11ClN2OS/c1-15-7-6-14-12(15)17-8-11(16)9-2-4-10(13)5-3-9/h2-7H,8H2,1H3
AuxInfo	1/0/N:11,1,2,3,4,5,6,12,7,8,10,9,17,13,14,15,16/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCNNOSClHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s7;;s10;s5d9;s6s9s11;d10;s9s12;s8;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;/rC:3.8408,4.5017,0;4.3748,2.8509,0;4.7972,4.811,0;5.3312,3.1602,0;;-.3065,.9519,0;3.6345,3.5232,0;5.5473,4.1419,0;1.3131,.9519,0;2.683,3.2154,0;.4992,2.5426,0;2.4738,2.2375,0;1.0014,0,0;.5007,1.5426,0;1.9407,3.8855,0;2.2646,1.2597,0;6.4987,4.4496,0;3.4692,4.8362,0;4.2695,2.3621,0;4.9004,5.3003,0;5.7013,2.8241,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.9627,2.1329,0;1.9848,2.3421,0;
Duplicates	ChEBI194674
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194674.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194674.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194674.sdf