CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111577_t0 (12626)

Formula C₁₆H₁₉BrN₆O₇S₂

MW 551.39

InChIKey UVCDLXCNSOKSLR-LCPRWNSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 11

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 -0.31

logP 1.0581

PSA 221.21

MR 124.666

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.46478

PM7_Total_Energy_ev -5977.89398

PM7_Electronic_Energy_ev -48991.14373

PM7_Dipole_Debye 6.62481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -1.327

PM7_COSMO_Area_square_ang 459.76

PM7_COSMO_Volue_cubic_ang 528.64

PM7_Electron_Affinity_ev 1.327

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -5.0415

PM7_Electronigativity_ev 5.0415

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 3.4212844595504106

OPENEYE_Name (2~{S},8~{S})-2-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2-bromoethoxyimino)acetyl]amino]-6-ethylsulfonyl-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)CC)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)CC)C(=O)O

InChI 1/C16H19BrN6O7S2/c1-2-32(28,29)10-6-22-5-8(14(25)23(22)12(10)15(26)27)19-13(24)11(21-30-4-3-17)9-7-31-16(18)20-9/h7-8H,2-6H2,1H3,(H2,18,20)(H,19,24)(H,26,27)/f/h19,26H,18H2

InChI_3D 1S/C16H19BrN6O7S2/c1-2-32(28,29)10-6-22-5-8(14(25)23(22)12(10)15(26)27)19-13(24)11(21-30-4-3-17)9-7-31-16(18)20-9/h7-8H,2-6H2,1H3,(H2,18,20)(H,19,24)(H,26,27)/b21-11+/t8-/m0/s1

AuxInfo 1/1/N:13,15,16,14,11,10,1,12,2,5,7,4,9,6,8,3,32,21,22,17,18,20,19,25,23,24,28,26,27,29,30,31/E:(26,27)(28,29)/F:13,15,16,14,11,10,1,12,2,5,7,4,9,6,8,3,32,21,22,17,18,20,19,25,23,28,24,26,27,29,30,31/E:(28,29)/CRV:32.6/rA:51cCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSBrHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;;s6s11;;;s13;s14;s2d3;w7;s4s6;s10s11s19;s3;s9s12;d6;d8;d9;;;s8;s14s18;s1s3;s5s15d26d27;s16;s1;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s28;/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;-2.9998,.0302,0;4.7309,3.7676,0;-1.9999,.0201,0;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;-3.0049,-.4698,0;-2.9948,.5302,0;-3.4998,.0353,0;5.2205,3.8691,0;4.2413,3.6661,0;-1.9949,.5201,0;-2.0049,-.4798,0;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 CHEMBL111577_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111577_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111577_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111577_t0.sdf

Formula	C₁₆H₁₉BrN₆O₇S₂
MW	551.39
InChIKey	UVCDLXCNSOKSLR-LCPRWNSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	11
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	-0.31
logP	1.0581
PSA	221.21
MR	124.666
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.46478
PM7_Total_Energy_ev	-5977.89398
PM7_Electronic_Energy_ev	-48991.14373
PM7_Dipole_Debye	6.62481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-1.327
PM7_COSMO_Area_square_ang	459.76
PM7_COSMO_Volue_cubic_ang	528.64
PM7_Electron_Affinity_ev	1.327
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-5.0415
PM7_Electronigativity_ev	5.0415
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	3.4212844595504106
OPENEYE_Name	(2~{S},8~{S})-2-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2-bromoethoxyimino)acetyl]amino]-6-ethylsulfonyl-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)CC)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)CC)C(=O)O
InChI	1/C16H19BrN6O7S2/c1-2-32(28,29)10-6-22-5-8(14(25)23(22)12(10)15(26)27)19-13(24)11(21-30-4-3-17)9-7-31-16(18)20-9/h7-8H,2-6H2,1H3,(H2,18,20)(H,19,24)(H,26,27)/f/h19,26H,18H2
InChI_3D	1S/C16H19BrN6O7S2/c1-2-32(28,29)10-6-22-5-8(14(25)23(22)12(10)15(26)27)19-13(24)11(21-30-4-3-17)9-7-31-16(18)20-9/h7-8H,2-6H2,1H3,(H2,18,20)(H,19,24)(H,26,27)/b21-11+/t8-/m0/s1
AuxInfo	1/1/N:13,15,16,14,11,10,1,12,2,5,7,4,9,6,8,3,32,21,22,17,18,20,19,25,23,24,28,26,27,29,30,31/E:(26,27)(28,29)/F:13,15,16,14,11,10,1,12,2,5,7,4,9,6,8,3,32,21,22,17,18,20,19,25,23,28,24,26,27,29,30,31/E:(28,29)/CRV:32.6/rA:51cCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSBrHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;;s6s11;;;s13;s14;s2d3;w7;s4s6;s10s11s19;s3;s9s12;d6;d8;d9;;;s8;s14s18;s1s3;s5s15d26d27;s16;s1;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s28;/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;-2.9998,.0302,0;4.7309,3.7676,0;-1.9999,.0201,0;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;-3.0049,-.4698,0;-2.9948,.5302,0;-3.4998,.0353,0;5.2205,3.8691,0;4.2413,3.6661,0;-1.9949,.5201,0;-2.0049,-.4798,0;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	CHEMBL111577_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111577_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111577_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111577_t0.sdf