CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107460 (7961)

Formula C₁₂H₈BrClO₂S

MW 331.61

InChIKey WTIVSRTXJLISCP-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 -21.61056

PM7_Total_Energy_ev -2837.56198

PM7_Electronic_Energy_ev -16627.72895

PM7_Dipole_Debye 4.1151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -1.649

PM7_COSMO_Area_square_ang 281.07

PM7_COSMO_Volue_cubic_ang 306.15

PM7_Electron_Affinity_ev 1.649

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -5.3455

PM7_Electronigativity_ev 5.3455

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 3.8650575206276208

OPENEYE_Name 3-bromo-6-(4-chlorophenyl)-4-methylsulfanyl-pyran-2-one

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

Canonical_SMILES CSc1cc(oc(=O)c1Br)c1ccc(cc1)Cl

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

InChI_3D 1S/C12H8BrClO2S/c1-17-10-6-9(16-12(15)11(10)13)7-2-4-8(14)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;s6;s10;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;-4.3465,3.4976,0;1.7328,-.0038,0;-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 CHEMBL107460

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107460.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107460.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107460.sdf

Formula	C₁₂H₈BrClO₂S
MW	331.61
InChIKey	WTIVSRTXJLISCP-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	-21.61056
PM7_Total_Energy_ev	-2837.56198
PM7_Electronic_Energy_ev	-16627.72895
PM7_Dipole_Debye	4.1151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-1.649
PM7_COSMO_Area_square_ang	281.07
PM7_COSMO_Volue_cubic_ang	306.15
PM7_Electron_Affinity_ev	1.649
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-5.3455
PM7_Electronigativity_ev	5.3455
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	3.8650575206276208
OPENEYE_Name	3-bromo-6-(4-chlorophenyl)-4-methylsulfanyl-pyran-2-one
SMILES	c1cc(ccc1c2cc(c(c(=O)o2)Br)SC)Cl
Canonical_SMILES	CSc1cc(oc(=O)c1Br)c1ccc(cc1)Cl
InChI	1/C12H8BrClO2S/c1-17-10-6-9(16-12(15)11(10)13)7-2-4-8(14)5-3-7/h2-6H,1H3
InChI_3D	1S/C12H8BrClO2S/c1-17-10-6-9(16-12(15)11(10)13)7-2-4-8(14)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;s6;s10;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;-4.3465,3.4976,0;1.7328,-.0038,0;-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	CHEMBL107460
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107460.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107460.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107460.sdf