CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111024_t1 (11953)

Formula C₁₆H₁₅N₆O₇S₂

MW 467.45

InChIKey SXYNTOWMLYIZKL-IFAHLWRSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

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 1

XLogP3 0

XLogP -0.92

logP -0.4762

PSA 221.54

MR 116.315

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.54234

PM7_Total_Energy_ev -5701.38341

PM7_Electronic_Energy_ev -46082.47575

PM7_Dipole_Debye 12.42581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.447

PM7_LUMO_Energy_ev 1.407

PM7_COSMO_Area_square_ang 412.95

PM7_COSMO_Volue_cubic_ang 486.42

PM7_Electron_Affinity_ev -1.407

PM7_Ionization_Energy_ev 5.447

PM7_Energy_Gap_ev 6.854

PM7_Global_Hardness_ev 3.427

PM7_Global_Softness_ev 0.29180040852057193

PM7_Chemical_Potential_ev -2.02

PM7_Electronigativity_ev 2.02

PM7_Back_Donation_Energy_ev -0.85675

PM7_Electrophilicity_ev 0.5953311934636708

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

SMILES C#CCON=C(c1csc(n1)N)C(=O)N=C2C(=O)N3C(C(CN3C2)S(=O)(=O)C)C(=O)[O-]

Canonical_SMILES C#CCO/N=C(c1csc(n1)N)/C(=O)/N=C/1CN2N(C1=O)[C@@H]([C@@H](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/h1,7,10,12H,4-6H2,2H3,(H2,17,19)(H,25,26)/p-1/fC16H15N6O7S2/h17H2/q-1

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/h1,7,10,12H,4-6H2,2H3,(H2,17,19)(H,25,26)/b18-8+,20-11+/t10-,12+/m1/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:m/E:m/CRV:31.6/rA:46cCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OSSHHHHHHHHHHHHHHH/rB:t1;;d3;;;s6;;s4;s6;s9;s7;;s8s13;;s2;s4d5;w9;s6s8;s12s13s19;s5;s11w14;d8;d10;d11;;;s10;s16s18;s3s5;s7s15d26d27;s1;s3;s6;s7;s12;s12;s13;s13;s15;s15;s15;s16;s16;s21;s21;/rC:-7.1187,-3.403,0;-6.61,-2.5421,0;-7.0597,1.8986,0;-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;2.0529,1.8298,0;-6.1013,-1.6811,0;-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;.641,1.9109,0;1.9718,.4179,0;-.7314,-3.2176,0;-5.5926,-.8202,0;-7.2625,2.8781,0;1.3064,1.1644,0;-7.373,-3.8335,0;-7.3974,1.5299,0;-.1635,-1.0627,0;.3699,-.3364,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;1.7202,2.2031,0;2.3856,1.4566,0;2.4261,2.1625,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;-6.675,4.6638,0;-5.8147,4.5646,0;

Duplicates CHEMBL111024_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111024_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111024_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111024_t1.sdf

Formula	C₁₆H₁₅N₆O₇S₂
MW	467.45
InChIKey	SXYNTOWMLYIZKL-IFAHLWRSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
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	1
XLogP3	0
XLogP	-0.92
logP	-0.4762
PSA	221.54
MR	116.315
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.54234
PM7_Total_Energy_ev	-5701.38341
PM7_Electronic_Energy_ev	-46082.47575
PM7_Dipole_Debye	12.42581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.447
PM7_LUMO_Energy_ev	1.407
PM7_COSMO_Area_square_ang	412.95
PM7_COSMO_Volue_cubic_ang	486.42
PM7_Electron_Affinity_ev	-1.407
PM7_Ionization_Energy_ev	5.447
PM7_Energy_Gap_ev	6.854
PM7_Global_Hardness_ev	3.427
PM7_Global_Softness_ev	0.29180040852057193
PM7_Chemical_Potential_ev	-2.02
PM7_Electronigativity_ev	2.02
PM7_Back_Donation_Energy_ev	-0.85675
PM7_Electrophilicity_ev	0.5953311934636708
OPENEYE_Name	(2~{R},3~{R},6~{E},8~{S})-6-[(2~{E})-2-(2-aminothiazol-4-yl)-2-prop-2-ynoxyimino-acetyl]imino-2-methylsulfonyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate
SMILES	C#CCON=C(c1csc(n1)N)C(=O)N=C2C(=O)N3C(C(CN3C2)S(=O)(=O)C)C(=O)[O-]
Canonical_SMILES	C#CCO/N=C(c1csc(n1)N)/C(=O)/N=C/1CN2N(C1=O)[C@@H]([C@@H](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/h1,7,10,12H,4-6H2,2H3,(H2,17,19)(H,25,26)/p-1/fC16H15N6O7S2/h17H2/q-1
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/h1,7,10,12H,4-6H2,2H3,(H2,17,19)(H,25,26)/b18-8+,20-11+/t10-,12+/m1/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:m/E:m/CRV:31.6/rA:46cCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OSSHHHHHHHHHHHHHHH/rB:t1;;d3;;;s6;;s4;s6;s9;s7;;s8s13;;s2;s4d5;w9;s6s8;s12s13s19;s5;s11w14;d8;d10;d11;;;s10;s16s18;s3s5;s7s15d26d27;s1;s3;s6;s7;s12;s12;s13;s13;s15;s15;s15;s16;s16;s21;s21;/rC:-7.1187,-3.403,0;-6.61,-2.5421,0;-7.0597,1.8986,0;-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;2.0529,1.8298,0;-6.1013,-1.6811,0;-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;.641,1.9109,0;1.9718,.4179,0;-.7314,-3.2176,0;-5.5926,-.8202,0;-7.2625,2.8781,0;1.3064,1.1644,0;-7.373,-3.8335,0;-7.3974,1.5299,0;-.1635,-1.0627,0;.3699,-.3364,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;1.7202,2.2031,0;2.3856,1.4566,0;2.4261,2.1625,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;-6.675,4.6638,0;-5.8147,4.5646,0;
Duplicates	CHEMBL111024_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111024_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111024_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111024_t1.sdf