CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109746_t0 (10493)

Formula C₁₅H₁₇BrN₆O₇S₂

MW 537.36

InChIKey QAEWXEGDYUQNEJ-YTNIGRRSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 13

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.7

logP 0.668

PSA 221.21

MR 119.859

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.81845

PM7_Total_Energy_ev -5828.00108

PM7_Electronic_Energy_ev -46644.12751

PM7_Dipole_Debye 6.87771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 441.99

PM7_COSMO_Volue_cubic_ang 507.76

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.405

PM7_Global_Hardness_ev 3.7025

PM7_Global_Softness_ev 0.2700877785280216

PM7_Chemical_Potential_ev -5.0605

PM7_Electronigativity_ev 5.0605

PM7_Back_Donation_Energy_ev -0.925625

PM7_Electrophilicity_ev 3.458293079000675

OPENEYE_Name (2~{S},8~{S})-2-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2-bromoethoxyimino)acetyl]amino]-6-methylsulfonyl-3-oxo-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

SMILES c1c(nc(s1)N)C(=NOCCBr)C(=O)NC2C(=O)N3C(=C(CN3C2)S(=O)(=O)C)C(=O)O

Canonical_SMILES BrCCO/N=C(/c1csc(n1)N)C(=O)N[C@H]1CN2N(C1=O)C(=C(C2)S(=O)(=O)C)C(=O)O

InChI 1/C15H17BrN6O7S2/c1-31(27,28)9-5-21-4-7(13(24)22(21)11(9)14(25)26)18-12(23)10(20-29-3-2-16)8-6-30-15(17)19-8/h6-7H,2-5H2,1H3,(H2,17,19)(H,18,23)(H,25,26)/f/h18,25H,17H2

InChI_3D 1S/C15H17BrN6O7S2/c1-31(27,28)9-5-21-4-7(13(24)22(21)11(9)14(25)26)18-12(23)10(20-29-3-2-16)8-6-30-15(17)19-8/h6-7H,2-5H2,1H3,(H2,17,19)(H,18,23)(H,25,26)/b20-10+/t7-/m0/s1

AuxInfo 1/1/N:13,15,14,11,10,1,12,2,5,7,4,9,6,8,3,31,20,21,16,17,19,18,24,22,23,27,25,26,28,29,30/E:(25,26)(27,28)/F:13,15,14,11,10,1,12,2,5,7,4,9,6,8,3,31,20,21,16,17,19,18,24,22,27,23,25,26,28,29,30/E:(27,28)/CRV:31.6/rA:48cCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSBrHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;;s6s11;;;s14;s2d3;w7;s4s6;s10s11s18;s3;s9s12;d6;d8;d9;;;s8;s14s17;s1s3;s5s13d25d26;s15;s1;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s20;s20;s21;s27;/rC:7.8486,1.7643,0;7.0358,1.1816,0;8.3434,.2221,0;.5797,-.8148,0;;2.4888,-.8311,0;6.0864,1.4954,0;.2611,-1.7627,0;5.3399,.83,0;.5961,.8031,0;2.4969,.796,0;3.084,-.0206,0;-1.9999,.0201,0;4.7309,3.7676,0;4.5279,4.7468,0;7.3418,.2281,0;5.8834,2.4746,0;1.5339,-.5155,0;1.544,.4845,0;8.9271,-.5898,0;4.3904,1.1438,0;2.793,-1.7837,0;-.7191,-1.9607,0;5.5429,-.1491,0;-1.01,-.9899,0;-.9899,1.01,0;.9227,-2.5125,0;4.9339,2.7884,0;8.6577,1.1761,0;-.9999,.0101,0;4.3249,5.7259,0;7.8503,2.2643,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;-2.0049,-.4798,0;-1.9949,.5201,0;-2.4999,.0252,0;5.2205,3.8691,0;4.2413,3.6661,0;5.0175,4.8483,0;4.0383,4.6453,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;

Duplicates CHEMBL109746_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109746_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109746_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109746_t0.sdf

Formula	C₁₅H₁₇BrN₆O₇S₂
MW	537.36
InChIKey	QAEWXEGDYUQNEJ-YTNIGRRSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	13
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.7
logP	0.668
PSA	221.21
MR	119.859
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.81845
PM7_Total_Energy_ev	-5828.00108
PM7_Electronic_Energy_ev	-46644.12751
PM7_Dipole_Debye	6.87771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	441.99
PM7_COSMO_Volue_cubic_ang	507.76
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.405
PM7_Global_Hardness_ev	3.7025
PM7_Global_Softness_ev	0.2700877785280216
PM7_Chemical_Potential_ev	-5.0605
PM7_Electronigativity_ev	5.0605
PM7_Back_Donation_Energy_ev	-0.925625
PM7_Electrophilicity_ev	3.458293079000675
OPENEYE_Name	(2~{S},8~{S})-2-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2-bromoethoxyimino)acetyl]amino]-6-methylsulfonyl-3-oxo-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILES	c1c(nc(s1)N)C(=NOCCBr)C(=O)NC2C(=O)N3C(=C(CN3C2)S(=O)(=O)C)C(=O)O
Canonical_SMILES	BrCCO/N=C(/c1csc(n1)N)C(=O)N[C@H]1CN2N(C1=O)C(=C(C2)S(=O)(=O)C)C(=O)O
InChI	1/C15H17BrN6O7S2/c1-31(27,28)9-5-21-4-7(13(24)22(21)11(9)14(25)26)18-12(23)10(20-29-3-2-16)8-6-30-15(17)19-8/h6-7H,2-5H2,1H3,(H2,17,19)(H,18,23)(H,25,26)/f/h18,25H,17H2
InChI_3D	1S/C15H17BrN6O7S2/c1-31(27,28)9-5-21-4-7(13(24)22(21)11(9)14(25)26)18-12(23)10(20-29-3-2-16)8-6-30-15(17)19-8/h6-7H,2-5H2,1H3,(H2,17,19)(H,18,23)(H,25,26)/b20-10+/t7-/m0/s1
AuxInfo	1/1/N:13,15,14,11,10,1,12,2,5,7,4,9,6,8,3,31,20,21,16,17,19,18,24,22,23,27,25,26,28,29,30/E:(25,26)(27,28)/F:13,15,14,11,10,1,12,2,5,7,4,9,6,8,3,31,20,21,16,17,19,18,24,22,27,23,25,26,28,29,30/E:(27,28)/CRV:31.6/rA:48cCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSBrHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;;s6s11;;;s14;s2d3;w7;s4s6;s10s11s18;s3;s9s12;d6;d8;d9;;;s8;s14s17;s1s3;s5s13d25d26;s15;s1;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s20;s20;s21;s27;/rC:7.8486,1.7643,0;7.0358,1.1816,0;8.3434,.2221,0;.5797,-.8148,0;;2.4888,-.8311,0;6.0864,1.4954,0;.2611,-1.7627,0;5.3399,.83,0;.5961,.8031,0;2.4969,.796,0;3.084,-.0206,0;-1.9999,.0201,0;4.7309,3.7676,0;4.5279,4.7468,0;7.3418,.2281,0;5.8834,2.4746,0;1.5339,-.5155,0;1.544,.4845,0;8.9271,-.5898,0;4.3904,1.1438,0;2.793,-1.7837,0;-.7191,-1.9607,0;5.5429,-.1491,0;-1.01,-.9899,0;-.9899,1.01,0;.9227,-2.5125,0;4.9339,2.7884,0;8.6577,1.1761,0;-.9999,.0101,0;4.3249,5.7259,0;7.8503,2.2643,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;-2.0049,-.4798,0;-1.9949,.5201,0;-2.4999,.0252,0;5.2205,3.8691,0;4.2413,3.6661,0;5.0175,4.8483,0;4.0383,4.6453,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;
Duplicates	CHEMBL109746_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109746_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109746_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109746_t0.sdf