CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111024_t0 (11952)

Formula C₁₆H₁₆N₆O₇S₂

MW 468.46

InChIKey VIMZEFLLBMFYFP-YTNIGRRSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 10

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 -0.99

logP -0.0937

PSA 221.21

MR 114.958

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.39713

PM7_Total_Energy_ev -5713.12508

PM7_Electronic_Energy_ev -45038.67155

PM7_Dipole_Debye 7.50436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 434.43

PM7_COSMO_Volue_cubic_ang 485.4

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 3.4586157569239044

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

SMILES C#CCON=C(c1csc(n1)N)C(=O)NC2C(=O)N3C(=C(CN3C2)S(=O)(=O)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)C)C(=O)O

InChI 1/C16H16N6O7S2/c1-3-4-29-20-11(9-7-30-16(17)19-9)13(23)18-8-5-21-6-10(31(2,27)28)12(15(25)26)22(21)14(8)24/h1,7-8H,4-6H2,2H3,(H2,17,19)(H,18,23)(H,25,26)/f/h18,25H,17H2

InChI_3D 1S/C16H16N6O7S2/c1-3-4-29-20-11(9-7-30-16(17)19-9)13(23)18-8-5-21-6-10(31(2,27)28)12(15(25)26)22(21)14(8)24/h1,7-8H,4-6H2,2H3,(H2,17,19)(H,18,23)(H,25,26)/b20-11+/t8-/m0/s1

AuxInfo 1/1/N:1,15,2,16,13,12,3,14,4,7,9,6,11,8,10,5,21,22,17,18,20,19,25,23,24,28,26,27,29,30,31/E:(25,26)(27,28)/F:1,15,2,16,13,12,3,14,4,7,9,6,11,8,10,5,21,22,17,18,20,19,25,23,28,24,26,27,29,30,31/E:(27,28)/CRV:31.6/rA:47cCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d6;;s4;s6;s9;s7;;s8s13;;s2;s4d5;w9;s6s8;s12s13s19;s5;s11s14;d8;d10;d11;;;s10;s16s18;s3s5;s7s15d26d27;s1;s3;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s21;s21;s22;s28;/rC:4.3249,5.7259,0;4.5279,4.7468,0;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;-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;-.9999,.0101,0;4.2234,6.2155,0;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;-2.0049,-.4798,0;-1.9949,.5201,0;-2.4999,.0252,0;5.2205,3.8691,0;4.2413,3.6661,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;

Duplicates CHEMBL111024_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111024_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111024_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111024_t0.sdf

Formula	C₁₆H₁₆N₆O₇S₂
MW	468.46
InChIKey	VIMZEFLLBMFYFP-YTNIGRRSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	10
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	-0.99
logP	-0.0937
PSA	221.21
MR	114.958
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.39713
PM7_Total_Energy_ev	-5713.12508
PM7_Electronic_Energy_ev	-45038.67155
PM7_Dipole_Debye	7.50436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	434.43
PM7_COSMO_Volue_cubic_ang	485.4
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	3.4586157569239044
OPENEYE_Name	(2~{S},8~{S})-2-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-prop-2-ynoxyimino-acetyl]amino]-6-methylsulfonyl-3-oxo-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILES	C#CCON=C(c1csc(n1)N)C(=O)NC2C(=O)N3C(=C(CN3C2)S(=O)(=O)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)C)C(=O)O
InChI	1/C16H16N6O7S2/c1-3-4-29-20-11(9-7-30-16(17)19-9)13(23)18-8-5-21-6-10(31(2,27)28)12(15(25)26)22(21)14(8)24/h1,7-8H,4-6H2,2H3,(H2,17,19)(H,18,23)(H,25,26)/f/h18,25H,17H2
InChI_3D	1S/C16H16N6O7S2/c1-3-4-29-20-11(9-7-30-16(17)19-9)13(23)18-8-5-21-6-10(31(2,27)28)12(15(25)26)22(21)14(8)24/h1,7-8H,4-6H2,2H3,(H2,17,19)(H,18,23)(H,25,26)/b20-11+/t8-/m0/s1
AuxInfo	1/1/N:1,15,2,16,13,12,3,14,4,7,9,6,11,8,10,5,21,22,17,18,20,19,25,23,24,28,26,27,29,30,31/E:(25,26)(27,28)/F:1,15,2,16,13,12,3,14,4,7,9,6,11,8,10,5,21,22,17,18,20,19,25,23,28,24,26,27,29,30,31/E:(27,28)/CRV:31.6/rA:47cCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d6;;s4;s6;s9;s7;;s8s13;;s2;s4d5;w9;s6s8;s12s13s19;s5;s11s14;d8;d10;d11;;;s10;s16s18;s3s5;s7s15d26d27;s1;s3;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s21;s21;s22;s28;/rC:4.3249,5.7259,0;4.5279,4.7468,0;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;-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;-.9999,.0101,0;4.2234,6.2155,0;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;-2.0049,-.4798,0;-1.9949,.5201,0;-2.4999,.0252,0;5.2205,3.8691,0;4.2413,3.6661,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;
Duplicates	CHEMBL111024_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111024_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111024_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111024_t0.sdf