CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111549_t1 (12593)

Formula C₂₀H₁₈ClN₆O₇S₂

MW 553.97

InChIKey WZTCMJUZAWVAGA-MQPAZLTENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 13

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.82

logP 1.5587

PSA 221.54

MR 136.986

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.83207

PM7_Total_Energy_ev -6501.52729

PM7_Electronic_Energy_ev -56932.98881

PM7_Dipole_Debye 14.08007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.499

PM7_LUMO_Energy_ev 1.373

PM7_COSMO_Area_square_ang 473.98

PM7_COSMO_Volue_cubic_ang 572.17

PM7_Electron_Affinity_ev -1.373

PM7_Ionization_Energy_ev 5.499

PM7_Energy_Gap_ev 6.872

PM7_Global_Hardness_ev 3.436

PM7_Global_Softness_ev 0.2910360884749709

PM7_Chemical_Potential_ev -2.063

PM7_Electronigativity_ev 2.063

PM7_Back_Donation_Energy_ev -0.859

PM7_Electrophilicity_ev 0.6193202852153668

OPENEYE_Name (2~{R},3~{R},6~{E},8~{S})-6-[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2-chloroethoxyimino)acetyl]imino-2-(benzenesulfonyl)-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate

SMILES c1ccc(cc1)S(=O)(=O)C2C(N3C(=O)C(=NC(=O)C(=NOCCCl)c4csc(n4)N)CN3C2)C(=O)[O-]

Canonical_SMILES ClCCO/N=C(c1csc(n1)N)/C(=O)/N=C/1CN2N(C1=O)[C@@H]([C@@H](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/h1-5,10,14,16H,6-9H2,(H2,22,24)(H,30,31)/p-1/fC20H18ClN6O7S2/h22H2/q-1

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/h1-5,10,14,16H,6-9H2,(H2,22,24)(H,30,31)/b23-12+,25-15+/t14-,16+/m1/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:m/E:m/CRV:36.6/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OSSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;s10;;s8;s10;s13;s11;;s12s17;;s19;s8d9;w13;s10s12;s16s17s23;s9;s15w18;d12;d14;d15;;;s14;s19s22;s6s9;s7s11d30d31;s20;s1;s2;s3;s4;s5;s6;s10;s11;s16;s16;s17;s17;s19;s19;s20;s20;s25;s25;/rC:3.5215,-3.2032,0;2.5698,-3.5102,0;3.7372,-2.2267,0;1.8262,-2.8338,0;2.9936,-1.5503,0;-7.0597,1.8986,0;2.0343,-1.8504,0;-6.0664,1.7828,0;-6.388,3.3724,0;-.5952,-.8105,0;;-2.5043,-.7942,0;-5.5752,.9118,0;-1.3151,-2.4056,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;-6.1013,-1.6811,0;-6.61,-2.5421,0;-5.6511,2.694,0;-6.0838,.0508,0;-1.5501,-.4949,0;-1.54,.5051,0;-6.2735,4.3658,0;-4.0839,.0307,0;-2.8229,-1.7421,0;-2.3101,-2.5051,0;-4.0665,1.7626,0;.6217,-1.9173,0;1.9674,-.4378,0;-.7314,-3.2176,0;-5.5926,-.8202,0;-7.2625,2.8781,0;1.2946,-1.1775,0;-7.1187,-3.403,0;3.8914,-3.5396,0;2.464,-3.9989,0;4.2137,-2.0753,0;1.3503,-2.9873,0;3.1015,-1.0621,0;-7.3974,1.5299,0;-.1635,-1.0627,0;.3732,.3327,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;-7.0405,-2.2877,0;-6.1795,-2.7964,0;-6.675,4.6638,0;-5.8147,4.5646,0;

Duplicates CHEMBL111549_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111549_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111549_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111549_t1.sdf

Formula	C₂₀H₁₈ClN₆O₇S₂
MW	553.97
InChIKey	WZTCMJUZAWVAGA-MQPAZLTENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	13
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.82
logP	1.5587
PSA	221.54
MR	136.986
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.83207
PM7_Total_Energy_ev	-6501.52729
PM7_Electronic_Energy_ev	-56932.98881
PM7_Dipole_Debye	14.08007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.499
PM7_LUMO_Energy_ev	1.373
PM7_COSMO_Area_square_ang	473.98
PM7_COSMO_Volue_cubic_ang	572.17
PM7_Electron_Affinity_ev	-1.373
PM7_Ionization_Energy_ev	5.499
PM7_Energy_Gap_ev	6.872
PM7_Global_Hardness_ev	3.436
PM7_Global_Softness_ev	0.2910360884749709
PM7_Chemical_Potential_ev	-2.063
PM7_Electronigativity_ev	2.063
PM7_Back_Donation_Energy_ev	-0.859
PM7_Electrophilicity_ev	0.6193202852153668
OPENEYE_Name	(2~{R},3~{R},6~{E},8~{S})-6-[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2-chloroethoxyimino)acetyl]imino-2-(benzenesulfonyl)-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate
SMILES	c1ccc(cc1)S(=O)(=O)C2C(N3C(=O)C(=NC(=O)C(=NOCCCl)c4csc(n4)N)CN3C2)C(=O)[O-]
Canonical_SMILES	ClCCO/N=C(c1csc(n1)N)/C(=O)/N=C/1CN2N(C1=O)[C@@H]([C@@H](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/h1-5,10,14,16H,6-9H2,(H2,22,24)(H,30,31)/p-1/fC20H18ClN6O7S2/h22H2/q-1
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/h1-5,10,14,16H,6-9H2,(H2,22,24)(H,30,31)/b23-12+,25-15+/t14-,16+/m1/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:m/E:m/CRV:36.6/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OSSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;s10;;s8;s10;s13;s11;;s12s17;;s19;s8d9;w13;s10s12;s16s17s23;s9;s15w18;d12;d14;d15;;;s14;s19s22;s6s9;s7s11d30d31;s20;s1;s2;s3;s4;s5;s6;s10;s11;s16;s16;s17;s17;s19;s19;s20;s20;s25;s25;/rC:3.5215,-3.2032,0;2.5698,-3.5102,0;3.7372,-2.2267,0;1.8262,-2.8338,0;2.9936,-1.5503,0;-7.0597,1.8986,0;2.0343,-1.8504,0;-6.0664,1.7828,0;-6.388,3.3724,0;-.5952,-.8105,0;;-2.5043,-.7942,0;-5.5752,.9118,0;-1.3151,-2.4056,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;-6.1013,-1.6811,0;-6.61,-2.5421,0;-5.6511,2.694,0;-6.0838,.0508,0;-1.5501,-.4949,0;-1.54,.5051,0;-6.2735,4.3658,0;-4.0839,.0307,0;-2.8229,-1.7421,0;-2.3101,-2.5051,0;-4.0665,1.7626,0;.6217,-1.9173,0;1.9674,-.4378,0;-.7314,-3.2176,0;-5.5926,-.8202,0;-7.2625,2.8781,0;1.2946,-1.1775,0;-7.1187,-3.403,0;3.8914,-3.5396,0;2.464,-3.9989,0;4.2137,-2.0753,0;1.3503,-2.9873,0;3.1015,-1.0621,0;-7.3974,1.5299,0;-.1635,-1.0627,0;.3732,.3327,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;-7.0405,-2.2877,0;-6.1795,-2.7964,0;-6.675,4.6638,0;-5.8147,4.5646,0;
Duplicates	CHEMBL111549_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111549_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111549_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111549_t1.sdf