CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111613_t0 (12665)

Formula C₁₆H₂₀N₆O₇S₃

MW 504.55

InChIKey ORALIGYYYUJDKL-YTNIGRRSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 54

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 -0.15

logP 0.9837

PSA 246.51

MR 124.387

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.36008

PM7_Total_Energy_ev -5945.58546

PM7_Electronic_Energy_ev -49015.53088

PM7_Dipole_Debye 8.44306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 457.06

PM7_COSMO_Volue_cubic_ang 526.78

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 7.387

PM7_Global_Hardness_ev 3.6935

PM7_Global_Softness_ev 0.27074590496818735

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -0.923375

PM7_Electrophilicity_ev 3.394484398267226

OPENEYE_Name (2~{S},8~{S})-2-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-(methylsulfanylmethoxyimino)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(=NOCSC)C(=O)NC2C(=O)N3C(=C(CN3C2)S(=O)(=O)CC)C(=O)O

Canonical_SMILES CSCO/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/C16H20N6O7S3/c1-3-32(27,28)10-5-21-4-8(14(24)22(21)12(10)15(25)26)18-13(23)11(20-29-7-30-2)9-6-31-16(17)19-9/h6,8H,3-5,7H2,1-2H3,(H2,17,19)(H,18,23)(H,25,26)/f/h18,25H,17H2

InChI_3D 1S/C16H20N6O7S3/c1-3-32(27,28)10-5-21-4-8(14(24)22(21)12(10)15(25)26)18-13(23)11(20-29-7-30-2)9-6-31-16(17)19-9/h6,8H,3-5,7H2,1-2H3,(H2,17,19)(H,18,23)(H,25,26)/b20-11+/t8-/m0/s1

AuxInfo 1/1/N:13,14,15,11,10,1,16,12,2,5,7,4,9,6,8,3,21,22,17,18,20,19,25,23,24,28,26,27,29,31,30,32/E:(25,26)(27,28)/F:13,14,15,11,10,1,16,12,2,5,7,4,9,6,8,3,21,22,17,18,20,19,25,23,28,24,26,27,29,31,30,32/E:(27,28)/CRV:32.6/rA:52cCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;;s6s11;;;s13;;s2d3;w7;s4s6;s10s11s19;s3;s9s12;d6;d8;d9;;;s8;s16s18;s1s3;s14s16;s5s15d26d27;s1;s10;s10;s11;s11;s12;s13;s13;s13;s14;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;4.3249,5.7259,0;-1.9999,.0201,0;4.7309,3.7676,0;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;4.5279,4.7468,0;-.9999,.0101,0;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;3.8353,5.6244,0;4.8145,5.8274,0;4.2234,6.2155,0;-1.9949,.5201,0;-2.0049,-.4798,0;4.2413,3.6661,0;5.2205,3.8691,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;

Duplicates CHEMBL111613_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111613_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111613_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111613_t0.sdf

Formula	C₁₆H₂₀N₆O₇S₃
MW	504.55
InChIKey	ORALIGYYYUJDKL-YTNIGRRSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	54
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	-0.15
logP	0.9837
PSA	246.51
MR	124.387
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.36008
PM7_Total_Energy_ev	-5945.58546
PM7_Electronic_Energy_ev	-49015.53088
PM7_Dipole_Debye	8.44306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	457.06
PM7_COSMO_Volue_cubic_ang	526.78
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	7.387
PM7_Global_Hardness_ev	3.6935
PM7_Global_Softness_ev	0.27074590496818735
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-0.923375
PM7_Electrophilicity_ev	3.394484398267226
OPENEYE_Name	(2~{S},8~{S})-2-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-(methylsulfanylmethoxyimino)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(=NOCSC)C(=O)NC2C(=O)N3C(=C(CN3C2)S(=O)(=O)CC)C(=O)O
Canonical_SMILES	CSCO/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/C16H20N6O7S3/c1-3-32(27,28)10-5-21-4-8(14(24)22(21)12(10)15(25)26)18-13(23)11(20-29-7-30-2)9-6-31-16(17)19-9/h6,8H,3-5,7H2,1-2H3,(H2,17,19)(H,18,23)(H,25,26)/f/h18,25H,17H2
InChI_3D	1S/C16H20N6O7S3/c1-3-32(27,28)10-5-21-4-8(14(24)22(21)12(10)15(25)26)18-13(23)11(20-29-7-30-2)9-6-31-16(17)19-9/h6,8H,3-5,7H2,1-2H3,(H2,17,19)(H,18,23)(H,25,26)/b20-11+/t8-/m0/s1
AuxInfo	1/1/N:13,14,15,11,10,1,16,12,2,5,7,4,9,6,8,3,21,22,17,18,20,19,25,23,24,28,26,27,29,31,30,32/E:(25,26)(27,28)/F:13,14,15,11,10,1,16,12,2,5,7,4,9,6,8,3,21,22,17,18,20,19,25,23,28,24,26,27,29,31,30,32/E:(27,28)/CRV:32.6/rA:52cCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;;s6s11;;;s13;;s2d3;w7;s4s6;s10s11s19;s3;s9s12;d6;d8;d9;;;s8;s16s18;s1s3;s14s16;s5s15d26d27;s1;s10;s10;s11;s11;s12;s13;s13;s13;s14;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;4.3249,5.7259,0;-1.9999,.0201,0;4.7309,3.7676,0;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;4.5279,4.7468,0;-.9999,.0101,0;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;3.8353,5.6244,0;4.8145,5.8274,0;4.2234,6.2155,0;-1.9949,.5201,0;-2.0049,-.4798,0;4.2413,3.6661,0;5.2205,3.8691,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;
Duplicates	CHEMBL111613_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111613_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111613_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111613_t0.sdf