CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106376 (6710)

Formula C₁₂H₈BrClO₂S

MW 331.61

InChIKey NRQAFBBHIVUMRX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.4446

PSA 55.51

MR 74.845

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.93704

PM7_Total_Energy_ev -2837.53433

PM7_Electronic_Energy_ev -16640.86392

PM7_Dipole_Debye 4.32397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev -1.658

PM7_COSMO_Area_square_ang 282.55

PM7_COSMO_Volue_cubic_ang 305.9

PM7_Electron_Affinity_ev 1.658

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 7.403

PM7_Global_Hardness_ev 3.7015

PM7_Global_Softness_ev 0.270160745643658

PM7_Chemical_Potential_ev -5.3595

PM7_Electronigativity_ev 5.3595

PM7_Back_Donation_Energy_ev -0.925375

PM7_Electrophilicity_ev 3.880081081993786

OPENEYE_Name 6-(4-bromophenyl)-3-chloro-4-methylsulfanyl-pyran-2-one

SMILES c1cc(ccc1c2cc(c(c(=O)o2)Cl)SC)Br

Canonical_SMILES CSc1cc(oc(=O)c1Cl)c1ccc(cc1)Br

InChI 1/C12H8BrClO2S/c1-17-10-6-9(16-12(15)11(10)14)7-2-4-8(13)5-3-7/h2-6H,1H3

InChI_3D 1S/C12H8BrClO2S/c1-17-10-6-9(16-12(15)11(10)14)7-2-4-8(13)5-3-7/h2-6H,1H3

AuxInfo 1/0/N:12,1,2,3,4,7,5,6,8,9,10,11,17,16,13,14,15/E:(2,3)(4,5)/rA:25nCCCCCCCCCCCCOOSClBrHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;d9;s10;;d11;s8s11;s9s12;s10;s6;s1;s2;s3;s4;s7;s12;s12;s12;/rC:-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;-1.735,2.0001,0;-3.479,3.0002,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;.866,-1.5,0;1.735,2.0001,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-4.3465,3.4976,0;-2.5959,.9951,0;-1.3024,3.2508,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3001,.2469,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;

Duplicates CHEMBL106376

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106376.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106376.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106376.sdf

Formula	C₁₂H₈BrClO₂S
MW	331.61
InChIKey	NRQAFBBHIVUMRX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.4446
PSA	55.51
MR	74.845
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.93704
PM7_Total_Energy_ev	-2837.53433
PM7_Electronic_Energy_ev	-16640.86392
PM7_Dipole_Debye	4.32397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	-1.658
PM7_COSMO_Area_square_ang	282.55
PM7_COSMO_Volue_cubic_ang	305.9
PM7_Electron_Affinity_ev	1.658
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	7.403
PM7_Global_Hardness_ev	3.7015
PM7_Global_Softness_ev	0.270160745643658
PM7_Chemical_Potential_ev	-5.3595
PM7_Electronigativity_ev	5.3595
PM7_Back_Donation_Energy_ev	-0.925375
PM7_Electrophilicity_ev	3.880081081993786
OPENEYE_Name	6-(4-bromophenyl)-3-chloro-4-methylsulfanyl-pyran-2-one
SMILES	c1cc(ccc1c2cc(c(c(=O)o2)Cl)SC)Br
Canonical_SMILES	CSc1cc(oc(=O)c1Cl)c1ccc(cc1)Br
InChI	1/C12H8BrClO2S/c1-17-10-6-9(16-12(15)11(10)14)7-2-4-8(13)5-3-7/h2-6H,1H3
InChI_3D	1S/C12H8BrClO2S/c1-17-10-6-9(16-12(15)11(10)14)7-2-4-8(13)5-3-7/h2-6H,1H3
AuxInfo	1/0/N:12,1,2,3,4,7,5,6,8,9,10,11,17,16,13,14,15/E:(2,3)(4,5)/rA:25nCCCCCCCCCCCCOOSClBrHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;d9;s10;;d11;s8s11;s9s12;s10;s6;s1;s2;s3;s4;s7;s12;s12;s12;/rC:-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;-1.735,2.0001,0;-3.479,3.0002,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;.866,-1.5,0;1.735,2.0001,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-4.3465,3.4976,0;-2.5959,.9951,0;-1.3024,3.2508,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3001,.2469,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;
Duplicates	CHEMBL106376
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106376.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106376.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106376.sdf