CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106307 (6634)

Formula C₁₂H₈Br₂O₂S

MW 376.06

InChIKey PHOVZDVHQZPELN-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 4.43

logP 4.5537

PSA 55.51

MR 77.535

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.73298

PM7_Total_Energy_ev -2792.9623

PM7_Electronic_Energy_ev -16507.93809

PM7_Dipole_Debye 4.22023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -1.64

PM7_COSMO_Area_square_ang 286.23

PM7_COSMO_Volue_cubic_ang 312.68

PM7_Electron_Affinity_ev 1.64

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 7.391

PM7_Global_Hardness_ev 3.6955

PM7_Global_Softness_ev 0.2705993776214315

PM7_Chemical_Potential_ev -5.3355

PM7_Electronigativity_ev 5.3355

PM7_Back_Donation_Energy_ev -0.923875

PM7_Electrophilicity_ev 3.851652043025301

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

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

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

InChI 1/C12H8Br2O2S/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/C12H8Br2O2S/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:12,1,2,3,4,7,5,6,8,9,10,11,16,17,13,14,15/E:(2,3)(4,5)/rA:25nCCCCCCCCCCCCOOSBrBrHHHHHHHH/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 CHEMBL106307

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106307.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106307.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106307.sdf

Formula	C₁₂H₈Br₂O₂S
MW	376.06
InChIKey	PHOVZDVHQZPELN-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	4.43
logP	4.5537
PSA	55.51
MR	77.535
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.73298
PM7_Total_Energy_ev	-2792.9623
PM7_Electronic_Energy_ev	-16507.93809
PM7_Dipole_Debye	4.22023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-1.64
PM7_COSMO_Area_square_ang	286.23
PM7_COSMO_Volue_cubic_ang	312.68
PM7_Electron_Affinity_ev	1.64
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	7.391
PM7_Global_Hardness_ev	3.6955
PM7_Global_Softness_ev	0.2705993776214315
PM7_Chemical_Potential_ev	-5.3355
PM7_Electronigativity_ev	5.3355
PM7_Back_Donation_Energy_ev	-0.923875
PM7_Electrophilicity_ev	3.851652043025301
OPENEYE_Name	3-bromo-6-(4-bromophenyl)-4-methylsulfanyl-pyran-2-one
SMILES	c1cc(ccc1c2cc(c(c(=O)o2)Br)SC)Br
Canonical_SMILES	CSc1cc(oc(=O)c1Br)c1ccc(cc1)Br
InChI	1/C12H8Br2O2S/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/C12H8Br2O2S/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:12,1,2,3,4,7,5,6,8,9,10,11,16,17,13,14,15/E:(2,3)(4,5)/rA:25nCCCCCCCCCCCCOOSBrBrHHHHHHHH/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	CHEMBL106307
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106307.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106307.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106307.sdf