CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111426_s0_t0 (12443)

Formula C₁₆H₁₈N₆O₆S

MW 422.42

InChIKey RMKCLLWHOHUQEI-YUAANGCGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.83

logP -0.2009

PSA 195.76

MR 108.032

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.61442

PM7_Total_Energy_ev -5270.73575

PM7_Electronic_Energy_ev -41886.02593

PM7_Dipole_Debye 3.60339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 402.2

PM7_COSMO_Volue_cubic_ang 457.05

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -4.847

PM7_Electronigativity_ev 4.847

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 2.987462995930824

OPENEYE_Name (2~{S},9~{R})-6-acetyl-2-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid

SMILES c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C(=C(CCN3C2)C(=O)C)C(=O)O

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

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/h6,9H,3-5H2,1-2H3,(H2,17,19)(H,18,24)(H,26,27)/f/h18,26H,17H2

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/h6,9H,3-5H2,1-2H3,(H2,17,19)(H,18,24)(H,26,27)/b20-11-/t9-/m0/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:15,16,11,12,13,1,8,4,14,2,7,5,10,6,9,3,21,22,17,18,20,19,24,26,23,27,25,28,29/rA:47cCCCCCCCCCCCCCCCCNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s5;s7;s4;s11;;s6s13;s8;;s2d3;w7;s5s6;s12s13s19;s3;s10s14;d6;d8;d9;d10;s9;s16s18;s1s3;s1;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s21;s21;s22;s27;/rC:6.1832,3.2539,0;5.5151,2.5098,0;4.7044,3.9145,0;;.868,-.4979,0;2.6938,-.3126,0;5.7231,1.5316,0;-.8653,-.5012,0;.8674,-1.4979,0;4.98,.8625,0;0,1.0058,0;.868,1.5137,0;2.6938,1.3168,0;3.2858,.5022,0;-1.732,-.0024,0;7.8332,-.0644,0;4.6008,2.9182,0;6.6741,1.2227,0;1.736,-.0013,0;1.736,1.0058,0;3.9612,4.5835,0;4.0289,1.1714,0;3.0028,-1.2637,0;-.8639,-1.5012,0;.0011,-1.9974,0;5.188,-.1157,0;1.7332,-1.9984,0;6.8821,.2446,0;5.6871,4.1224,0;6.6803,3.2008,0;-.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;3.6574,.1676,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.1654,.247,0;7.6787,-.5399,0;7.9877,.4112,0;8.3088,-.2188,0;4.0651,5.0726,0;3.4857,4.429,0;3.9249,1.6605,0;1.7329,-2.4984,0;

Duplicates CHEMBL111426_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111426_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111426_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111426_s0_t0.sdf

Formula	C₁₆H₁₈N₆O₆S
MW	422.42
InChIKey	RMKCLLWHOHUQEI-YUAANGCGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.83
logP	-0.2009
PSA	195.76
MR	108.032
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.61442
PM7_Total_Energy_ev	-5270.73575
PM7_Electronic_Energy_ev	-41886.02593
PM7_Dipole_Debye	3.60339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	402.2
PM7_COSMO_Volue_cubic_ang	457.05
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-4.847
PM7_Electronigativity_ev	4.847
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	2.987462995930824
OPENEYE_Name	(2~{S},9~{R})-6-acetyl-2-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
SMILES	c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C(=C(CCN3C2)C(=O)C)C(=O)O
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)N[C@H]1CN2N(C1=O)C(=C(CC2)C(=O)C)C(=O)O
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/h6,9H,3-5H2,1-2H3,(H2,17,19)(H,18,24)(H,26,27)/f/h18,26H,17H2
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/h6,9H,3-5H2,1-2H3,(H2,17,19)(H,18,24)(H,26,27)/b20-11-/t9-/m0/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:15,16,11,12,13,1,8,4,14,2,7,5,10,6,9,3,21,22,17,18,20,19,24,26,23,27,25,28,29/rA:47cCCCCCCCCCCCCCCCCNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s5;s7;s4;s11;;s6s13;s8;;s2d3;w7;s5s6;s12s13s19;s3;s10s14;d6;d8;d9;d10;s9;s16s18;s1s3;s1;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s21;s21;s22;s27;/rC:6.1832,3.2539,0;5.5151,2.5098,0;4.7044,3.9145,0;;.868,-.4979,0;2.6938,-.3126,0;5.7231,1.5316,0;-.8653,-.5012,0;.8674,-1.4979,0;4.98,.8625,0;0,1.0058,0;.868,1.5137,0;2.6938,1.3168,0;3.2858,.5022,0;-1.732,-.0024,0;7.8332,-.0644,0;4.6008,2.9182,0;6.6741,1.2227,0;1.736,-.0013,0;1.736,1.0058,0;3.9612,4.5835,0;4.0289,1.1714,0;3.0028,-1.2637,0;-.8639,-1.5012,0;.0011,-1.9974,0;5.188,-.1157,0;1.7332,-1.9984,0;6.8821,.2446,0;5.6871,4.1224,0;6.6803,3.2008,0;-.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;3.6574,.1676,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.1654,.247,0;7.6787,-.5399,0;7.9877,.4112,0;8.3088,-.2188,0;4.0651,5.0726,0;3.4857,4.429,0;3.9249,1.6605,0;1.7329,-2.4984,0;
Duplicates	CHEMBL111426_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111426_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111426_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111426_s0_t0.sdf