CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111549_t0 (12592)

Formula C₂₀H₁₉ClN₆O₇S₂

MW 554.98

InChIKey SEXGLCCUBIPEAX-ZQPFSXQANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 58

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 0.75

logP 1.9412

PSA 221.21

MR 135.629

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.88696

PM7_Total_Energy_ev -6513.21833

PM7_Electronic_Energy_ev -55950.77958

PM7_Dipole_Debye 6.91962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 494.04

PM7_COSMO_Volue_cubic_ang 574.19

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 7.398

PM7_Global_Hardness_ev 3.699

PM7_Global_Softness_ev 0.2703433360367667

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -0.92475

PM7_Electrophilicity_ev 3.456778723979454

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

SMILES c1ccc(cc1)S(=O)(=O)C2=C(N3C(=O)C(CN3C2)NC(=O)C(=NOCCCl)c4csc(n4)N)C(=O)O

Canonical_SMILES ClCCO/N=C(c1csc(n1)N)/C(=O)N[C@H]1CN2N(C1=O)C(=C(C2)S(=O)(=O)c1ccccc1)C(=O)O

InChI 1/C20H19ClN6O7S2/c21-6-7-34-25-15(13-10-35-20(22)24-13)17(28)23-12-8-26-9-14(16(19(30)31)27(26)18(12)29)36(32,33)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H2,22,24)(H,23,28)(H,30,31)/f/h23,30H,22H2

InChI_3D 1S/C20H19ClN6O7S2/c21-6-7-34-25-15(13-10-35-20(22)24-13)17(28)23-12-8-26-9-14(16(19(30)31)27(26)18(12)29)36(32,33)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H2,22,24)(H,23,28)(H,30,31)/b25-15+/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,20,19,17,16,6,7,18,8,11,13,10,15,12,14,9,36,25,26,21,22,24,23,29,27,28,32,30,31,33,34,35/E:(2,3)(4,5)(30,31)(32,33)/F:1,2,3,4,5,20,19,17,16,6,7,18,8,11,13,10,15,12,14,9,36,25,26,21,22,24,23,29,27,32,28,30,31,33,34,35/E:(2,3)(4,5)(32,33)/CRV:36.6/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;d10;;s8;s10;s13;s11;;s12s17;;s19;s8d9;w13;s10s12;s16s17s23;s9;s15s18;d12;d14;d15;;;s14;s19s22;s6s9;s7s11d30d31;s20;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s19;s19;s20;s20;s25;s25;s26;s32;/rC:-4.0102,.0404,0;-3.504,.9028,0;-3.5215,-.8321,0;-2.4988,.8927,0;-2.5163,-.8422,0;7.8486,1.7643,0;-1.9999,.0201,0;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;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;-.9899,1.01,0;-1.01,-.9899,0;.9227,-2.5125,0;4.9339,2.7884,0;8.6577,1.1761,0;-.9999,.0101,0;4.3249,5.7259,0;-4.5102,.0454,0;-3.7502,1.338,0;-3.7764,-1.2622,0;-2.2458,1.3239,0;-2.272,-1.2784,0;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;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 CHEMBL111549_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111549_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111549_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111549_t0.sdf

Formula	C₂₀H₁₉ClN₆O₇S₂
MW	554.98
InChIKey	SEXGLCCUBIPEAX-ZQPFSXQANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	58
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	0.75
logP	1.9412
PSA	221.21
MR	135.629
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.88696
PM7_Total_Energy_ev	-6513.21833
PM7_Electronic_Energy_ev	-55950.77958
PM7_Dipole_Debye	6.91962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	494.04
PM7_COSMO_Volue_cubic_ang	574.19
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	7.398
PM7_Global_Hardness_ev	3.699
PM7_Global_Softness_ev	0.2703433360367667
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-0.92475
PM7_Electrophilicity_ev	3.456778723979454
OPENEYE_Name	(2~{S},8~{S})-2-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2-chloroethoxyimino)acetyl]amino]-6-(benzenesulfonyl)-3-oxo-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILES	c1ccc(cc1)S(=O)(=O)C2=C(N3C(=O)C(CN3C2)NC(=O)C(=NOCCCl)c4csc(n4)N)C(=O)O
Canonical_SMILES	ClCCO/N=C(c1csc(n1)N)/C(=O)N[C@H]1CN2N(C1=O)C(=C(C2)S(=O)(=O)c1ccccc1)C(=O)O
InChI	1/C20H19ClN6O7S2/c21-6-7-34-25-15(13-10-35-20(22)24-13)17(28)23-12-8-26-9-14(16(19(30)31)27(26)18(12)29)36(32,33)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H2,22,24)(H,23,28)(H,30,31)/f/h23,30H,22H2
InChI_3D	1S/C20H19ClN6O7S2/c21-6-7-34-25-15(13-10-35-20(22)24-13)17(28)23-12-8-26-9-14(16(19(30)31)27(26)18(12)29)36(32,33)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H2,22,24)(H,23,28)(H,30,31)/b25-15+/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,20,19,17,16,6,7,18,8,11,13,10,15,12,14,9,36,25,26,21,22,24,23,29,27,28,32,30,31,33,34,35/E:(2,3)(4,5)(30,31)(32,33)/F:1,2,3,4,5,20,19,17,16,6,7,18,8,11,13,10,15,12,14,9,36,25,26,21,22,24,23,29,27,32,28,30,31,33,34,35/E:(2,3)(4,5)(32,33)/CRV:36.6/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;d10;;s8;s10;s13;s11;;s12s17;;s19;s8d9;w13;s10s12;s16s17s23;s9;s15s18;d12;d14;d15;;;s14;s19s22;s6s9;s7s11d30d31;s20;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s19;s19;s20;s20;s25;s25;s26;s32;/rC:-4.0102,.0404,0;-3.504,.9028,0;-3.5215,-.8321,0;-2.4988,.8927,0;-2.5163,-.8422,0;7.8486,1.7643,0;-1.9999,.0201,0;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;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;-.9899,1.01,0;-1.01,-.9899,0;.9227,-2.5125,0;4.9339,2.7884,0;8.6577,1.1761,0;-.9999,.0101,0;4.3249,5.7259,0;-4.5102,.0454,0;-3.7502,1.338,0;-3.7764,-1.2622,0;-2.2458,1.3239,0;-2.272,-1.2784,0;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;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	CHEMBL111549_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111549_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111549_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111549_t0.sdf