CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108293_t1 (8854)

Formula C₁₆H₁₉N₆O₇S₂

MW 471.48

InChIKey KXZPEDCOQJKMLE-LWGUZOPUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 53

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 -0.43

logP 0.3006

PSA 221.54

MR 118.153

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.38789

PM7_Total_Energy_ev -5757.37021

PM7_Electronic_Energy_ev -47546.57183

PM7_Dipole_Debye 13.10159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.405

PM7_LUMO_Energy_ev 1.49

PM7_COSMO_Area_square_ang 421.78

PM7_COSMO_Volue_cubic_ang 493.64

PM7_Electron_Affinity_ev -1.49

PM7_Ionization_Energy_ev 5.405

PM7_Energy_Gap_ev 6.895

PM7_Global_Hardness_ev 3.4475

PM7_Global_Softness_ev 0.290065264684554

PM7_Chemical_Potential_ev -1.9575

PM7_Electronigativity_ev 1.9575

PM7_Back_Donation_Energy_ev -0.861875

PM7_Electrophilicity_ev 0.5557369470630892

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

SMILES c1c(nc(s1)N)C(=NOCCC)C(=O)N=C2C(=O)N3C(C(CN3C2)S(=O)(=O)C)C(=O)[O-]

Canonical_SMILES CCCO/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/C16H20N6O7S2/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/h7,10,12H,3-6H2,1-2H3,(H2,17,19)(H,25,26)/p-1/fC16H19N6O7S2/h17H2/q-1

InChI_3D 1S/C16H20N6O7S2/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/h7,10,12H,3-6H2,1-2H3,(H2,17,19)(H,25,26)/b18-8+,20-11+/t10-,12+/m1/s1

AuxInfo 1/1/N:13,14,15,16,11,10,1,12,2,5,7,4,9,6,8,3,21,22,17,18,20,19,25,23,24,28,26,27,29,30,31/E:(25,26)(27,28)/F:m/E:m/CRV:31.6/rA:50cCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;s5;;s6s11;;;s13;s15;s2d3;w7;s4s6;s10s11s19;s3;s9w12;d6;d8;d9;;;s8;s16s18;s1s3;s5s14d26d27;s1;s4;s5;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s21;s21;/rC:-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;-8.6099,-2.522,0;2.0529,1.8298,0;-8.1012,-1.661,0;-7.5925,-.8001,0;-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;-7.0838,.0609,0;-7.2625,2.8781,0;1.3064,1.1644,0;-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;-9.0404,-2.2676,0;-8.1794,-2.7763,0;-8.8642,-2.9524,0;1.7202,2.2031,0;2.3856,1.4566,0;2.4261,2.1625,0;-7.6707,-1.9154,0;-8.5317,-1.4067,0;-7.162,-1.0544,0;-8.023,-.5457,0;-6.675,4.6638,0;-5.8147,4.5646,0;

Duplicates CHEMBL108293_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108293_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108293_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108293_t1.sdf

Formula	C₁₆H₁₉N₆O₇S₂
MW	471.48
InChIKey	KXZPEDCOQJKMLE-LWGUZOPUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	53
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	-0.43
logP	0.3006
PSA	221.54
MR	118.153
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.38789
PM7_Total_Energy_ev	-5757.37021
PM7_Electronic_Energy_ev	-47546.57183
PM7_Dipole_Debye	13.10159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.405
PM7_LUMO_Energy_ev	1.49
PM7_COSMO_Area_square_ang	421.78
PM7_COSMO_Volue_cubic_ang	493.64
PM7_Electron_Affinity_ev	-1.49
PM7_Ionization_Energy_ev	5.405
PM7_Energy_Gap_ev	6.895
PM7_Global_Hardness_ev	3.4475
PM7_Global_Softness_ev	0.290065264684554
PM7_Chemical_Potential_ev	-1.9575
PM7_Electronigativity_ev	1.9575
PM7_Back_Donation_Energy_ev	-0.861875
PM7_Electrophilicity_ev	0.5557369470630892
OPENEYE_Name	(2~{R},3~{R},6~{E},8~{S})-6-[(2~{E})-2-(2-aminothiazol-4-yl)-2-propoxyimino-acetyl]imino-2-methylsulfonyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate
SMILES	c1c(nc(s1)N)C(=NOCCC)C(=O)N=C2C(=O)N3C(C(CN3C2)S(=O)(=O)C)C(=O)[O-]
Canonical_SMILES	CCCO/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/C16H20N6O7S2/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/h7,10,12H,3-6H2,1-2H3,(H2,17,19)(H,25,26)/p-1/fC16H19N6O7S2/h17H2/q-1
InChI_3D	1S/C16H20N6O7S2/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/h7,10,12H,3-6H2,1-2H3,(H2,17,19)(H,25,26)/b18-8+,20-11+/t10-,12+/m1/s1
AuxInfo	1/1/N:13,14,15,16,11,10,1,12,2,5,7,4,9,6,8,3,21,22,17,18,20,19,25,23,24,28,26,27,29,30,31/E:(25,26)(27,28)/F:m/E:m/CRV:31.6/rA:50cCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;s5;;s6s11;;;s13;s15;s2d3;w7;s4s6;s10s11s19;s3;s9w12;d6;d8;d9;;;s8;s16s18;s1s3;s5s14d26d27;s1;s4;s5;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s21;s21;/rC:-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;-8.6099,-2.522,0;2.0529,1.8298,0;-8.1012,-1.661,0;-7.5925,-.8001,0;-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;-7.0838,.0609,0;-7.2625,2.8781,0;1.3064,1.1644,0;-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;-9.0404,-2.2676,0;-8.1794,-2.7763,0;-8.8642,-2.9524,0;1.7202,2.2031,0;2.3856,1.4566,0;2.4261,2.1625,0;-7.6707,-1.9154,0;-8.5317,-1.4067,0;-7.162,-1.0544,0;-8.023,-.5457,0;-6.675,4.6638,0;-5.8147,4.5646,0;
Duplicates	CHEMBL108293_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108293_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108293_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108293_t1.sdf