CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196801_t0 (2539632)

Formula C₁₅H₁₄Br₂N₂O₇S

MW 526.15

InChIKey KLUAZXFCICCKIR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.47

logP 3.3013

PSA 138.79

MR 105.953

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.95888

PM7_Total_Energy_ev -5087.56504

PM7_Electronic_Energy_ev -38296.73977

PM7_Dipole_Debye 4.41098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.449

PM7_LUMO_Energy_ev -1.71

PM7_COSMO_Area_square_ang 382.04

PM7_COSMO_Volue_cubic_ang 455.31

PM7_Electron_Affinity_ev 1.71

PM7_Ionization_Energy_ev 10.449

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -6.0795

PM7_Electronigativity_ev 6.0795

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 4.229353501544799

OPENEYE_Name (4-nitrophenyl)methyl (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 c1cc(ccc1COC(=O)C2C(S(=O)(=O)C3N2C(=O)C3(Br)Br)(C)C)[N+](=O)[O-]

Canonical_SMILES O=C([C@@H]1N2C(=O)C([C@H]2S(=O)(=O)C1(C)C)(Br)Br)OCc1ccc(cc1)[N](=O)O

InChI 1/C15H14Br2N2O7S/c1-14(2)10(18-12(21)15(16,17)13(18)27(14,24)25)11(20)26-7-8-3-5-9(6-4-8)19(22)23/h3-6,10,13H,7H2,1-2H3

InChI_3D 1S/C15H15Br2N2O7S/c1-14(2)10(18-12(21)15(16,17)13(18)27(14,24)25)11(20)26-7-8-3-5-9(6-4-8)19(22)23/h3-6,10,13H,7H2,1-2H3,(H,22,23)/t10-,13+/m0/s1

AuxInfo 1/0/N:13,14,1,2,3,4,15,5,6,9,8,7,10,12,11,26,27,16,17,20,19,18,21,22,23,24,25/E:(1,2)(3,4)(5,6)(16,17)(22,23)(24,25)/CRV:19.5,27.6/rA:41cCCCCCCCCCCCCCCCNN+O-OOOOOOSBrBrHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s7s10;s9;s12;s12;s5;s7s9s10;s6;s17;d7;d8;d17;;;s8s15;s10s12d22d23;s11;s11;s1;s2;s3;s4;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-1.259,-4.2555,0;.3259,-4.9615,0;-1.668,-5.1738,0;-.0831,-5.8797,0;-.2641,-4.1541,0;-1.0822,-5.9905,0;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;-1.4891,-6.904,0;-2.4836,-7.0084,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-.9014,-7.7131,0;1.5448,1.2225,0;2.8175,.8088,0;.5497,-2.3271,0;1.9514,.3089,0;-1,0,0;0,1,0;-1.5522,-3.8506,0;.8231,-4.9086,0;-2.1654,-5.2245,0;.2119,-6.2834,0;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 CHEMBL5196801_t0;CHEMBL5196801_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196801_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196801_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196801_t0.sdf

Formula	C₁₅H₁₄Br₂N₂O₇S
MW	526.15
InChIKey	KLUAZXFCICCKIR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.47
logP	3.3013
PSA	138.79
MR	105.953
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.95888
PM7_Total_Energy_ev	-5087.56504
PM7_Electronic_Energy_ev	-38296.73977
PM7_Dipole_Debye	4.41098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.449
PM7_LUMO_Energy_ev	-1.71
PM7_COSMO_Area_square_ang	382.04
PM7_COSMO_Volue_cubic_ang	455.31
PM7_Electron_Affinity_ev	1.71
PM7_Ionization_Energy_ev	10.449
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-6.0795
PM7_Electronigativity_ev	6.0795
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	4.229353501544799
OPENEYE_Name	(4-nitrophenyl)methyl (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	c1cc(ccc1COC(=O)C2C(S(=O)(=O)C3N2C(=O)C3(Br)Br)(C)C)[N+](=O)[O-]
Canonical_SMILES	O=C([C@@H]1N2C(=O)C([C@H]2S(=O)(=O)C1(C)C)(Br)Br)OCc1ccc(cc1)[N](=O)O
InChI	1/C15H14Br2N2O7S/c1-14(2)10(18-12(21)15(16,17)13(18)27(14,24)25)11(20)26-7-8-3-5-9(6-4-8)19(22)23/h3-6,10,13H,7H2,1-2H3
InChI_3D	1S/C15H15Br2N2O7S/c1-14(2)10(18-12(21)15(16,17)13(18)27(14,24)25)11(20)26-7-8-3-5-9(6-4-8)19(22)23/h3-6,10,13H,7H2,1-2H3,(H,22,23)/t10-,13+/m0/s1
AuxInfo	1/0/N:13,14,1,2,3,4,15,5,6,9,8,7,10,12,11,26,27,16,17,20,19,18,21,22,23,24,25/E:(1,2)(3,4)(5,6)(16,17)(22,23)(24,25)/CRV:19.5,27.6/rA:41cCCCCCCCCCCCCCCCNN+O-OOOOOOSBrBrHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s7s10;s9;s12;s12;s5;s7s9s10;s6;s17;d7;d8;d17;;;s8s15;s10s12d22d23;s11;s11;s1;s2;s3;s4;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-1.259,-4.2555,0;.3259,-4.9615,0;-1.668,-5.1738,0;-.0831,-5.8797,0;-.2641,-4.1541,0;-1.0822,-5.9905,0;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;-1.4891,-6.904,0;-2.4836,-7.0084,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-.9014,-7.7131,0;1.5448,1.2225,0;2.8175,.8088,0;.5497,-2.3271,0;1.9514,.3089,0;-1,0,0;0,1,0;-1.5522,-3.8506,0;.8231,-4.9086,0;-2.1654,-5.2245,0;.2119,-6.2834,0;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	CHEMBL5196801_t0;CHEMBL5196801_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196801_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196801_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196801_t0.sdf