CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111426_s0_t1 (12444)

Formula C₁₆H₁₇N₆O₆S

MW 421.41

InChIKey SWZBJCSKBVTXEK-DNDHCUKSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.16

logP -0.3783

PSA 196.09

MR 109.389

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.31642

PM7_Total_Energy_ev -5258.28679

PM7_Electronic_Energy_ev -41709.4822

PM7_Dipole_Debye 19.80817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.974

PM7_LUMO_Energy_ev 0.781

PM7_COSMO_Area_square_ang 390.36

PM7_COSMO_Volue_cubic_ang 463

PM7_Electron_Affinity_ev -0.781

PM7_Ionization_Energy_ev 4.974

PM7_Energy_Gap_ev 5.755

PM7_Global_Hardness_ev 2.8775

PM7_Global_Softness_ev 0.3475238922675934

PM7_Chemical_Potential_ev -2.0965

PM7_Electronigativity_ev 2.0965

PM7_Back_Donation_Energy_ev -0.719375

PM7_Electrophilicity_ev 0.7637380104257168

OPENEYE_Name (2~{E},5~{R},6~{S},9~{R})-6-acetyl-2-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-oxo-5,6,7,8-tetrahydro-1~{H}-pyrazolo[1,2-a]pyridazine-5-carboxylate

SMILES c1c(nc(s1)N)C(=NOC)C(=O)N=C2C(=O)N3C(C(CCN3C2)C(=O)C)C(=O)[O-]

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)/N=C/1CN2N(C1=O)[C@@H](C(=O)O)[C@H](CC2)C(=O)C

InChI 1/C16H18N6O6S/c1-7(23)8-3-4-21-5-9(14(25)22(21)12(8)15(26)27)18-13(24)11(20-28-2)10-6-29-16(17)19-10/h6,8,12H,3-5H2,1-2H3,(H2,17,19)(H,26,27)/p-1/fC16H17N6O6S/h17H2/q-1

InChI_3D 1S/C16H18N6O6S/c1-7(23)8-3-4-21-5-9(14(25)22(21)12(8)15(26)27)18-13(24)11(20-28-2)10-6-29-16(17)19-10/h6,8,12H,3-5H2,1-2H3,(H2,17,19)(H,26,27)/b18-9+,20-11-/t8-,12-/m1/s1

AuxInfo 1/1/N:15,16,11,12,13,1,8,4,14,2,7,5,10,6,9,3,21,22,17,18,20,19,24,26,23,25,27,28,29/E:(26,27)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNNNNNNOOOOO-OSHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s5;s7;s4;s11;;s6s13;s8;;s2d3;w7;s5s6;s12s13s19;s3;s10w14;d6;d8;d9;d10;s9;s16s18;s1s3;s1;s4;s5;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s21;s21;/rC:7.2802,.6083,0;6.2858,.5024,0;6.6233,2.0887,0;;.868,-.4979,0;2.6938,-.3126,0;5.7859,-.3637,0;-.5955,-1.6456,0;1.9906,-1.8404,0;4.7859,-.3637,0;0,1.0058,0;.868,1.5137,0;2.6938,1.3168,0;3.2858,.5022,0;-1.5799,-1.8211,0;6.286,-2.9617,0;5.8797,1.4177,0;6.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;6.5187,3.0832,0;4.2858,.5023,0;3.0028,-1.2637,0;.0488,-2.4104,0;1.647,-2.7795,0;4.2859,-1.2298,0;2.9757,-1.6684,0;5.786,-2.0957,0;7.4928,1.5857,0;7.6142,.2362,0;-.4925,.0864,0;.5468,-.8811,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;2.4905,1.7736,0;3.1268,1.5668,0;-1.4922,-2.3133,0;-1.6677,-1.3288,0;-2.0722,-1.9088,0;5.853,-3.2118,0;6.719,-2.7117,0;6.536,-3.3947,0;6.062,3.2866,0;6.9232,3.3771,0;

Duplicates CHEMBL111426_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111426_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111426_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111426_s0_t1.sdf

Formula	C₁₆H₁₇N₆O₆S
MW	421.41
InChIKey	SWZBJCSKBVTXEK-DNDHCUKSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.16
logP	-0.3783
PSA	196.09
MR	109.389
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.31642
PM7_Total_Energy_ev	-5258.28679
PM7_Electronic_Energy_ev	-41709.4822
PM7_Dipole_Debye	19.80817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.974
PM7_LUMO_Energy_ev	0.781
PM7_COSMO_Area_square_ang	390.36
PM7_COSMO_Volue_cubic_ang	463
PM7_Electron_Affinity_ev	-0.781
PM7_Ionization_Energy_ev	4.974
PM7_Energy_Gap_ev	5.755
PM7_Global_Hardness_ev	2.8775
PM7_Global_Softness_ev	0.3475238922675934
PM7_Chemical_Potential_ev	-2.0965
PM7_Electronigativity_ev	2.0965
PM7_Back_Donation_Energy_ev	-0.719375
PM7_Electrophilicity_ev	0.7637380104257168
OPENEYE_Name	(2~{E},5~{R},6~{S},9~{R})-6-acetyl-2-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-oxo-5,6,7,8-tetrahydro-1~{H}-pyrazolo[1,2-a]pyridazine-5-carboxylate
SMILES	c1c(nc(s1)N)C(=NOC)C(=O)N=C2C(=O)N3C(C(CCN3C2)C(=O)C)C(=O)[O-]
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)/N=C/1CN2N(C1=O)[C@@H](C(=O)O)[C@H](CC2)C(=O)C
InChI	1/C16H18N6O6S/c1-7(23)8-3-4-21-5-9(14(25)22(21)12(8)15(26)27)18-13(24)11(20-28-2)10-6-29-16(17)19-10/h6,8,12H,3-5H2,1-2H3,(H2,17,19)(H,26,27)/p-1/fC16H17N6O6S/h17H2/q-1
InChI_3D	1S/C16H18N6O6S/c1-7(23)8-3-4-21-5-9(14(25)22(21)12(8)15(26)27)18-13(24)11(20-28-2)10-6-29-16(17)19-10/h6,8,12H,3-5H2,1-2H3,(H2,17,19)(H,26,27)/b18-9+,20-11-/t8-,12-/m1/s1
AuxInfo	1/1/N:15,16,11,12,13,1,8,4,14,2,7,5,10,6,9,3,21,22,17,18,20,19,24,26,23,25,27,28,29/E:(26,27)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNNNNNNOOOOO-OSHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s5;s7;s4;s11;;s6s13;s8;;s2d3;w7;s5s6;s12s13s19;s3;s10w14;d6;d8;d9;d10;s9;s16s18;s1s3;s1;s4;s5;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s21;s21;/rC:7.2802,.6083,0;6.2858,.5024,0;6.6233,2.0887,0;;.868,-.4979,0;2.6938,-.3126,0;5.7859,-.3637,0;-.5955,-1.6456,0;1.9906,-1.8404,0;4.7859,-.3637,0;0,1.0058,0;.868,1.5137,0;2.6938,1.3168,0;3.2858,.5022,0;-1.5799,-1.8211,0;6.286,-2.9617,0;5.8797,1.4177,0;6.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;6.5187,3.0832,0;4.2858,.5023,0;3.0028,-1.2637,0;.0488,-2.4104,0;1.647,-2.7795,0;4.2859,-1.2298,0;2.9757,-1.6684,0;5.786,-2.0957,0;7.4928,1.5857,0;7.6142,.2362,0;-.4925,.0864,0;.5468,-.8811,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;2.4905,1.7736,0;3.1268,1.5668,0;-1.4922,-2.3133,0;-1.6677,-1.3288,0;-2.0722,-1.9088,0;5.853,-3.2118,0;6.719,-2.7117,0;6.536,-3.3947,0;6.062,3.2866,0;6.9232,3.3771,0;
Duplicates	CHEMBL111426_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111426_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111426_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111426_s0_t1.sdf