CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191009 (2533277)

Formula C₁₅H₁₅Br₂NO₅S

MW 481.16

InChIKey QZVGVSQWJUUPMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.9785

PSA 89.13

MR 98.712

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.64553

PM7_Total_Energy_ev -4327.22163

PM7_Electronic_Energy_ev -32577.73486

PM7_Dipole_Debye 4.62545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.041

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 353.36

PM7_COSMO_Volue_cubic_ang 425.11

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 10.041

PM7_Energy_Gap_ev 9.18

PM7_Global_Hardness_ev 4.59

PM7_Global_Softness_ev 0.2178649237472767

PM7_Chemical_Potential_ev -5.451

PM7_Electronigativity_ev 5.451

PM7_Back_Donation_Energy_ev -1.1475

PM7_Electrophilicity_ev 3.2367539215686274

OPENEYE_Name benzyl (2~{S},5~{R})-6,6-dibromo-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

SMILES c1ccc(cc1)COC(=O)C2C(S(=O)(=O)C3N2C(=O)C3(Br)Br)(C)C

Canonical_SMILES O=C([C@@H]1N2C(=O)C([C@H]2S(=O)(=O)C1(C)C)(Br)Br)OCc1ccccc1

InChI 1/C15H15Br2NO5S/c1-14(2)10(11(19)23-8-9-6-4-3-5-7-9)18-12(20)15(16,17)13(18)24(14,21)22/h3-7,10,13H,8H2,1-2H3

InChI_3D 1S/C15H15Br2NO5S/c1-14(2)10(11(19)23-8-9-6-4-3-5-7-9)18-12(20)15(16,17)13(18)24(14,21)22/h3-7,10,13H,8H2,1-2H3/t10-,13+/m0/s1

AuxInfo 1/0/N:13,14,1,2,3,4,5,15,6,9,8,7,10,12,11,23,24,16,18,17,19,20,21,22/E:(1,2)(4,5)(6,7)(16,17)(21,22)/CRV:24.6/rA:39cCCCCCCCCCCCCCCCNOOOOOSBrBrHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s7s10;s9;s12;s12;s6;s7s9s10;d7;d8;;;s8s15;s10s12d19d20;s11;s11;s1;s2;s3;s4;s5;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-1.0822,-5.9905,0;-.0873,-5.8891,0;-1.6722,-5.1831,0;.3217,-4.9708,0;-1.2632,-4.2649,0;-.2641,-4.1541,0;0,-1.0001,0;1.5442,-2.2228,0;1.9511,-1.3093,0;1.0001,0,0;;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;1,-1.0001,0;-.7071,-1.7072,0;2.1318,-3.0319,0;1.5448,1.2225,0;2.8175,.8088,0;.5497,-2.3271,0;1.9514,.3089,0;-1,0,0;0,1,0;-1.2856,-6.4473,0;.2059,-6.294,0;-2.1694,-5.236,0;.8191,-4.9201,0;-1.5582,-3.8612,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;.5995,-3.4441,0;-.314,-3.0372,0;

Duplicates CHEMBL5191009

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191009.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191009.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191009.sdf

Formula	C₁₅H₁₅Br₂NO₅S
MW	481.16
InChIKey	QZVGVSQWJUUPMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.9785
PSA	89.13
MR	98.712
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.64553
PM7_Total_Energy_ev	-4327.22163
PM7_Electronic_Energy_ev	-32577.73486
PM7_Dipole_Debye	4.62545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.041
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	353.36
PM7_COSMO_Volue_cubic_ang	425.11
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	10.041
PM7_Energy_Gap_ev	9.18
PM7_Global_Hardness_ev	4.59
PM7_Global_Softness_ev	0.2178649237472767
PM7_Chemical_Potential_ev	-5.451
PM7_Electronigativity_ev	5.451
PM7_Back_Donation_Energy_ev	-1.1475
PM7_Electrophilicity_ev	3.2367539215686274
OPENEYE_Name	benzyl (2~{S},5~{R})-6,6-dibromo-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	c1ccc(cc1)COC(=O)C2C(S(=O)(=O)C3N2C(=O)C3(Br)Br)(C)C
Canonical_SMILES	O=C([C@@H]1N2C(=O)C([C@H]2S(=O)(=O)C1(C)C)(Br)Br)OCc1ccccc1
InChI	1/C15H15Br2NO5S/c1-14(2)10(11(19)23-8-9-6-4-3-5-7-9)18-12(20)15(16,17)13(18)24(14,21)22/h3-7,10,13H,8H2,1-2H3
InChI_3D	1S/C15H15Br2NO5S/c1-14(2)10(11(19)23-8-9-6-4-3-5-7-9)18-12(20)15(16,17)13(18)24(14,21)22/h3-7,10,13H,8H2,1-2H3/t10-,13+/m0/s1
AuxInfo	1/0/N:13,14,1,2,3,4,5,15,6,9,8,7,10,12,11,23,24,16,18,17,19,20,21,22/E:(1,2)(4,5)(6,7)(16,17)(21,22)/CRV:24.6/rA:39cCCCCCCCCCCCCCCCNOOOOOSBrBrHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s7s10;s9;s12;s12;s6;s7s9s10;d7;d8;;;s8s15;s10s12d19d20;s11;s11;s1;s2;s3;s4;s5;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-1.0822,-5.9905,0;-.0873,-5.8891,0;-1.6722,-5.1831,0;.3217,-4.9708,0;-1.2632,-4.2649,0;-.2641,-4.1541,0;0,-1.0001,0;1.5442,-2.2228,0;1.9511,-1.3093,0;1.0001,0,0;;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;1,-1.0001,0;-.7071,-1.7072,0;2.1318,-3.0319,0;1.5448,1.2225,0;2.8175,.8088,0;.5497,-2.3271,0;1.9514,.3089,0;-1,0,0;0,1,0;-1.2856,-6.4473,0;.2059,-6.294,0;-2.1694,-5.236,0;.8191,-4.9201,0;-1.5582,-3.8612,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;.5995,-3.4441,0;-.314,-3.0372,0;
Duplicates	CHEMBL5191009
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191009.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191009.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191009.sdf