CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186110 (2527940)

Formula C₁₂H₁₁BrN₄O₄S

MW 387.21

InChIKey ZSZXSGDQPQQBSU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.7844

PSA 104.99

MR 88.44

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.9677

PM7_Total_Energy_ev -3945.78119

PM7_Electronic_Energy_ev -26503.73875

PM7_Dipole_Debye 4.18424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev -1.269

PM7_COSMO_Area_square_ang 323.52

PM7_COSMO_Volue_cubic_ang 354.84

PM7_Electron_Affinity_ev 1.269

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -5.38

PM7_Electronigativity_ev 5.38

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 3.5203600097299925

OPENEYE_Name 1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfonyl-imidazolidin-2-one

SMILES c1cc(ccc1c2nnc(o2)N3C(=O)N(CC3)S(=O)(=O)C)Br

Canonical_SMILES Brc1ccc(cc1)c1nnc(o1)N1CCN(C1=O)S(=O)(=O)C

InChI 1/C12H11BrN4O4S/c1-22(19,20)17-7-6-16(12(17)18)11-15-14-10(21-11)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3

InChI_3D 1S/C12H11BrN4O4S/c1-22(19,20)17-7-6-16(12(17)18)11-15-14-10(21-11)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3

AuxInfo 1/0/N:12,1,2,3,4,10,11,5,6,7,8,9,22,13,14,15,16,17,18,19,20,21/E:(2,3)(4,5)(19,20)/CRV:22.6/rA:33nCCCCCCCCCCCCNNNNOOOOSBrHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;;d7;d8s13;s8s9s10;s9s11;d9;;;s7s8;s12s16d18d19;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s12;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;.9515,.3077,0;2.8644,.9263,0;;-1.6198,0,0;-3.3804,-.2814,0;-2.8797,1.2612,0;-3.8798,1.2593,0;-6.0963,-.3044,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-4.1928,.3093,0;-3.3798,-1.2814,0;-4.8377,-.9493,0;-5.4514,.9542,0;-.8125,.5908,0;-5.1446,.0024,0;3.8159,1.2339,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-2.3907,1.3653,0;-2.9325,1.7584,0;-3.8274,1.7566,0;-4.3686,1.3643,0;-6.2497,.1715,0;-5.9429,-.7803,0;-6.5722,-.4579,0;

Duplicates CHEMBL5186110

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186110.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186110.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186110.sdf

Formula	C₁₂H₁₁BrN₄O₄S
MW	387.21
InChIKey	ZSZXSGDQPQQBSU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.7844
PSA	104.99
MR	88.44
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.9677
PM7_Total_Energy_ev	-3945.78119
PM7_Electronic_Energy_ev	-26503.73875
PM7_Dipole_Debye	4.18424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	-1.269
PM7_COSMO_Area_square_ang	323.52
PM7_COSMO_Volue_cubic_ang	354.84
PM7_Electron_Affinity_ev	1.269
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-5.38
PM7_Electronigativity_ev	5.38
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	3.5203600097299925
OPENEYE_Name	1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfonyl-imidazolidin-2-one
SMILES	c1cc(ccc1c2nnc(o2)N3C(=O)N(CC3)S(=O)(=O)C)Br
Canonical_SMILES	Brc1ccc(cc1)c1nnc(o1)N1CCN(C1=O)S(=O)(=O)C
InChI	1/C12H11BrN4O4S/c1-22(19,20)17-7-6-16(12(17)18)11-15-14-10(21-11)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
InChI_3D	1S/C12H11BrN4O4S/c1-22(19,20)17-7-6-16(12(17)18)11-15-14-10(21-11)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
AuxInfo	1/0/N:12,1,2,3,4,10,11,5,6,7,8,9,22,13,14,15,16,17,18,19,20,21/E:(2,3)(4,5)(19,20)/CRV:22.6/rA:33nCCCCCCCCCCCCNNNNOOOOSBrHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;;d7;d8s13;s8s9s10;s9s11;d9;;;s7s8;s12s16d18d19;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s12;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;.9515,.3077,0;2.8644,.9263,0;;-1.6198,0,0;-3.3804,-.2814,0;-2.8797,1.2612,0;-3.8798,1.2593,0;-6.0963,-.3044,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-4.1928,.3093,0;-3.3798,-1.2814,0;-4.8377,-.9493,0;-5.4514,.9542,0;-.8125,.5908,0;-5.1446,.0024,0;3.8159,1.2339,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-2.3907,1.3653,0;-2.9325,1.7584,0;-3.8274,1.7566,0;-4.3686,1.3643,0;-6.2497,.1715,0;-5.9429,-.7803,0;-6.5722,-.4579,0;
Duplicates	CHEMBL5186110
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186110.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186110.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186110.sdf