CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17468 (6402)

Formula C₉H₆BrO₃S

MW 274.11

InChIKey QJDFZNIKGFGPCR-GUSXQUSKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 2.1949

PSA 79.67

MR 57.4488

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.41151

PM7_Total_Energy_ev -2473.13792

PM7_Electronic_Energy_ev -12124.99328

PM7_Dipole_Debye 23.17765

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.059

PM7_LUMO_Energy_ev 1.688

PM7_COSMO_Area_square_ang 240.12

PM7_COSMO_Volue_cubic_ang 249.81

PM7_Electron_Affinity_ev -1.688

PM7_Ionization_Energy_ev 5.059

PM7_Energy_Gap_ev 6.747

PM7_Global_Hardness_ev 3.3735

PM7_Global_Softness_ev 0.29642804209278195

PM7_Chemical_Potential_ev -1.6855

PM7_Electronigativity_ev 1.6855

PM7_Back_Donation_Energy_ev -0.843375

PM7_Electrophilicity_ev 0.4210627315844079

OPENEYE_Name 3-(4-bromophenyl)sulfanyl-2-oxo-propanoate

SMILES c1cc(ccc1SCC(=O)C(=O)[O-])Br

Canonical_SMILES O=C(C(=O)O)CSc1ccc(cc1)Br

InChI 1/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1/fC9H6BrO3S/q-1

InChI_3D 1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)

AuxInfo 1/1/N:3,4,1,2,9,6,5,7,8,14,11,10,12,13/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:20nCCCCCCCCCO-OOSBrHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;d7;d8;s5s9;s6;s1;s2;s3;s4;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;1.7321,-3,0;.866,-1.5,0;2.5981,-3.5,0;2.5981,-1.5,0;.866,-3.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;

Duplicates ChEBI17468

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17468.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17468.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17468.sdf

Formula	C₉H₆BrO₃S
MW	274.11
InChIKey	QJDFZNIKGFGPCR-GUSXQUSKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	2.1949
PSA	79.67
MR	57.4488
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.41151
PM7_Total_Energy_ev	-2473.13792
PM7_Electronic_Energy_ev	-12124.99328
PM7_Dipole_Debye	23.17765
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.059
PM7_LUMO_Energy_ev	1.688
PM7_COSMO_Area_square_ang	240.12
PM7_COSMO_Volue_cubic_ang	249.81
PM7_Electron_Affinity_ev	-1.688
PM7_Ionization_Energy_ev	5.059
PM7_Energy_Gap_ev	6.747
PM7_Global_Hardness_ev	3.3735
PM7_Global_Softness_ev	0.29642804209278195
PM7_Chemical_Potential_ev	-1.6855
PM7_Electronigativity_ev	1.6855
PM7_Back_Donation_Energy_ev	-0.843375
PM7_Electrophilicity_ev	0.4210627315844079
OPENEYE_Name	3-(4-bromophenyl)sulfanyl-2-oxo-propanoate
SMILES	c1cc(ccc1SCC(=O)C(=O)[O-])Br
Canonical_SMILES	O=C(C(=O)O)CSc1ccc(cc1)Br
InChI	1/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1/fC9H6BrO3S/q-1
InChI_3D	1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
AuxInfo	1/1/N:3,4,1,2,9,6,5,7,8,14,11,10,12,13/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:20nCCCCCCCCCO-OOSBrHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;d7;d8;s5s9;s6;s1;s2;s3;s4;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;1.7321,-3,0;.866,-1.5,0;2.5981,-3.5,0;2.5981,-1.5,0;.866,-3.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;
Duplicates	ChEBI17468
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17468.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17468.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17468.sdf