CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8934 (4017)

Formula C₉H₇BrO₃S

MW 275.12

InChIKey QJDFZNIKGFGPCR-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.1949

PSA 79.67

MR 57.4488

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.24207

PM7_Total_Energy_ev -2484.54611

PM7_Electronic_Energy_ev -12423.00403

PM7_Dipole_Debye 1.48453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 243.05

PM7_COSMO_Volue_cubic_ang 251.39

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -5.0005

PM7_Electronigativity_ev 5.0005

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 3.1322811286483776

OPENEYE_Name 3-(4-bromophenyl)sulfanyl-2-oxo-propanoic acid

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)/f/h12H

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:3,4,1,2,9,6,5,7,8,14,10,11,12,13/E:(1,2)(3,4)(12,13)/F:3,4,1,2,9,6,5,7,8,14,10,12,11,13/E:(1,2)(3,4)/rA:21nCCCCCCCCCOOOSBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;d7;d8;s8;s5s9;s6;s1;s2;s3;s4;s9;s9;s12;/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,-1.5,0;.866,-3.5,0;2.5981,-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;2.5981,-4,0;

Duplicates ChEBI8934

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8934.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8934.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8934.sdf

Formula	C₉H₇BrO₃S
MW	275.12
InChIKey	QJDFZNIKGFGPCR-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.1949
PSA	79.67
MR	57.4488
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.24207
PM7_Total_Energy_ev	-2484.54611
PM7_Electronic_Energy_ev	-12423.00403
PM7_Dipole_Debye	1.48453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	243.05
PM7_COSMO_Volue_cubic_ang	251.39
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-5.0005
PM7_Electronigativity_ev	5.0005
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	3.1322811286483776
OPENEYE_Name	3-(4-bromophenyl)sulfanyl-2-oxo-propanoic acid
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)/f/h12H
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:3,4,1,2,9,6,5,7,8,14,10,11,12,13/E:(1,2)(3,4)(12,13)/F:3,4,1,2,9,6,5,7,8,14,10,12,11,13/E:(1,2)(3,4)/rA:21nCCCCCCCCCOOOSBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;d7;d8;s8;s5s9;s6;s1;s2;s3;s4;s9;s9;s12;/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,-1.5,0;.866,-3.5,0;2.5981,-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;2.5981,-4,0;
Duplicates	ChEBI8934
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8934.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8934.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8934.sdf