CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110951_t0 (11858)

Formula C₁₈H₂₀N₆O₇S₂

MW 496.51

InChIKey UIAYALHMZNRXSY-BZPKUBEENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 12

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 1

XLogP3 0

XLogP 0.05

logP 1.0153

PSA 221.21

MR 125.462

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.47233

PM7_Total_Energy_ev -6013.19599

PM7_Electronic_Energy_ev -49615.7404

PM7_Dipole_Debye 7.41549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -1.324

PM7_COSMO_Area_square_ang 472.97

PM7_COSMO_Volue_cubic_ang 532.13

PM7_Electron_Affinity_ev 1.324

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -5.0465

PM7_Electronigativity_ev 5.0465

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 3.4207068166554735

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

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

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

InChI 1/C18H20N6O7S2/c1-3-5-31-22-13(11-9-32-18(19)21-11)15(25)20-10-7-23-8-12(33(29,30)6-4-2)14(17(27)28)24(23)16(10)26/h3-4,9-10H,1-2,5-8H2,(H2,19,21)(H,20,25)(H,27,28)/f/h20,27H,19H2

InChI_3D 1S/C18H20N6O7S2/c1-3-5-31-22-13(11-9-32-18(19)21-11)15(25)20-10-7-23-8-12(33(29,30)6-4-2)14(17(27)28)24(23)16(10)26/h3-4,9-10H,1-2,5-8H2,(H2,19,21)(H,20,25)(H,27,28)/b22-13+/t10-/m0/s1

AuxInfo 1/1/N:7,8,9,10,17,18,15,14,1,16,2,5,11,4,13,6,12,3,23,24,19,20,22,21,27,25,26,30,28,29,31,32,33/E:(27,28)(29,30)/F:7,8,9,10,17,18,15,14,1,16,2,5,11,4,13,6,12,3,23,24,19,20,22,21,27,25,30,26,28,29,31,32,33/E:(29,30)/CRV:33.6/rA:53cCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;;;d7;d8;s2;s4;s11;s5;;s6s15;s9;s10;s2d3;w11;s4s6;s14s15s21;s3;s13s16;d6;d12;d13;;;s12;s17s20;s1s3;s5s18d28d29;s1;s7;s7;s8;s8;s9;s10;s14;s14;s15;s15;s16;s17;s17;s18;s18;s23;s23;s24;s30;/rC:7.8486,1.7643,0;7.0358,1.1816,0;8.3434,.2221,0;.5797,-.8148,0;;2.4888,-.8311,0;5.2744,5.4122,0;-3.4911,.9012,0;4.5279,4.7468,0;-2.9998,.0302,0;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;-1.9999,.0201,0;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;7.8503,2.2643,0;5.1729,5.9017,0;5.7491,5.2553,0;-3.9911,.9063,0;-3.2368,1.3317,0;4.0531,4.9037,0;-3.2542,-.4003,0;.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;-1.9949,.5201,0;-2.0049,-.4798,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;

Duplicates CHEMBL110951_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110951_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110951_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110951_t0.sdf

Formula	C₁₈H₂₀N₆O₇S₂
MW	496.51
InChIKey	UIAYALHMZNRXSY-BZPKUBEENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	12
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	1
XLogP3	0
XLogP	0.05
logP	1.0153
PSA	221.21
MR	125.462
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.47233
PM7_Total_Energy_ev	-6013.19599
PM7_Electronic_Energy_ev	-49615.7404
PM7_Dipole_Debye	7.41549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-1.324
PM7_COSMO_Area_square_ang	472.97
PM7_COSMO_Volue_cubic_ang	532.13
PM7_Electron_Affinity_ev	1.324
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-5.0465
PM7_Electronigativity_ev	5.0465
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	3.4207068166554735
OPENEYE_Name	(2~{S},8~{S})-2-[[(2~{E})-2-allyloxyimino-2-(2-aminothiazol-4-yl)acetyl]amino]-6-allylsulfonyl-3-oxo-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILES	c1c(nc(s1)N)C(=NOCC=C)C(=O)NC2C(=O)N3C(=C(CN3C2)S(=O)(=O)CC=C)C(=O)O
Canonical_SMILES	C=CCO/N=C(/c1csc(n1)N)C(=O)N[C@H]1CN2N(C1=O)C(=C(C2)S(=O)(=O)CC=C)C(=O)O
InChI	1/C18H20N6O7S2/c1-3-5-31-22-13(11-9-32-18(19)21-11)15(25)20-10-7-23-8-12(33(29,30)6-4-2)14(17(27)28)24(23)16(10)26/h3-4,9-10H,1-2,5-8H2,(H2,19,21)(H,20,25)(H,27,28)/f/h20,27H,19H2
InChI_3D	1S/C18H20N6O7S2/c1-3-5-31-22-13(11-9-32-18(19)21-11)15(25)20-10-7-23-8-12(33(29,30)6-4-2)14(17(27)28)24(23)16(10)26/h3-4,9-10H,1-2,5-8H2,(H2,19,21)(H,20,25)(H,27,28)/b22-13+/t10-/m0/s1
AuxInfo	1/1/N:7,8,9,10,17,18,15,14,1,16,2,5,11,4,13,6,12,3,23,24,19,20,22,21,27,25,26,30,28,29,31,32,33/E:(27,28)(29,30)/F:7,8,9,10,17,18,15,14,1,16,2,5,11,4,13,6,12,3,23,24,19,20,22,21,27,25,30,26,28,29,31,32,33/E:(29,30)/CRV:33.6/rA:53cCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;;;d7;d8;s2;s4;s11;s5;;s6s15;s9;s10;s2d3;w11;s4s6;s14s15s21;s3;s13s16;d6;d12;d13;;;s12;s17s20;s1s3;s5s18d28d29;s1;s7;s7;s8;s8;s9;s10;s14;s14;s15;s15;s16;s17;s17;s18;s18;s23;s23;s24;s30;/rC:7.8486,1.7643,0;7.0358,1.1816,0;8.3434,.2221,0;.5797,-.8148,0;;2.4888,-.8311,0;5.2744,5.4122,0;-3.4911,.9012,0;4.5279,4.7468,0;-2.9998,.0302,0;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;-1.9999,.0201,0;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;7.8503,2.2643,0;5.1729,5.9017,0;5.7491,5.2553,0;-3.9911,.9063,0;-3.2368,1.3317,0;4.0531,4.9037,0;-3.2542,-.4003,0;.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;-1.9949,.5201,0;-2.0049,-.4798,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;
Duplicates	CHEMBL110951_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110951_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110951_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110951_t0.sdf