CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108458_s0_t1 (9050)

Formula C₂₃H₂₅N₅O₄S

MW 467.54

InChIKey VDKFNXVBRCMCKH-MOLMSLGSNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 2.4676

PSA 134.69

MR 129.495

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 375.89424

PM7_Total_Energy_ev -5431.50326

PM7_Electronic_Energy_ev -50577.44252

PM7_Dipole_Debye 18.16015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.794

PM7_LUMO_Energy_ev -8.388

PM7_COSMO_Area_square_ang 432.77

PM7_COSMO_Volue_cubic_ang 550.2

PM7_Electron_Affinity_ev 8.388

PM7_Ionization_Energy_ev 13.794

PM7_Energy_Gap_ev 5.406

PM7_Global_Hardness_ev 2.703

PM7_Global_Softness_ev 0.3699593044765076

PM7_Chemical_Potential_ev -11.091

PM7_Electronigativity_ev 11.091

PM7_Back_Donation_Energy_ev -0.67575

PM7_Electrophilicity_ev 22.754399001109878

OPENEYE_Name 2-[(3~{Z})-3-benzylsulfonylimino-6-methyl-2-oxo-pyridin-1-ium-1-yl]-~{N}-[(5~{R})-2-methylene-4,5,6,7-tetrahydroindazol-2-ium-5-yl]acetamide

SMILES c1ccc(cc1)CS(=O)(=O)N=C2C=CC(=[N+](C2=O)CC(=O)NC3CC4=C[N+](=C)N=C4CC3)C

Canonical_SMILES O=C(C[N]1=C(C)C=C/C(=N/S(=O)(=O)Cc2ccccc2)/C1=O)N[C@@H]1CCc2c(C1)cn(=C)n2

InChI 1/C23H24N5O4S/c1-16-8-10-21(26-33(31,32)15-17-6-4-3-5-7-17)23(30)28(16)14-22(29)24-19-9-11-20-18(12-19)13-27(2)25-20/h3-8,10,13,19H,2,9,11-12,14-15H2,1H3/q+1/p+1/fC23H25N5O4S/h24H/q+2

InChI_3D 1S/C23H25N5O4S/c1-16-8-10-21(26-33(31,32)15-17-6-4-3-5-7-17)23(30)28(16)14-22(29)24-19-9-11-20-18(12-19)13-27(2)25-20/h3-8,10,13,19H,2,9,11-12,14-15H2,1H3,(H,24,29)/b26-21-/t19-/m1/s1

AuxInfo 1/5/N:20,21,1,2,3,4,5,7,18,8,17,16,9,23,22,11,6,10,19,14,13,15,12,28,24,27,25,26,30,29,31,32,33/E:(4,5)(6,7)(31,32)/F:m/E:m/CRV:27+1,28+1,29-1,33.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s7;;s8s12;s10;;s10;s14;s17;s16s18;s11;;s6;s15;d14;s9d21s24;d11s12s23;w13;s15s19;d12;d15;;;s22s27d31d32;s1;s2;s3;s4;s5;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:-7.0114,-9.8527,0;-7.659,-9.0906,0;-6.0266,-9.6786,0;-7.3183,-8.1449,0;-5.686,-8.7329,0;-6.3301,-7.9612,0;-1.9595,-5.4195,0;-2.9445,-5.5922,0;2.6938,-.3126,0;1.736,-.0013,0;-1.6175,-4.4743,0;-3.249,-3.884,0;-3.591,-4.8292,0;1.736,1.0058,0;-1.5799,-1.8211,0;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;;-.6325,-4.3017,0;4.2858,.5023,0;-5.9912,-7.0204,0;-1.9202,-2.7614,0;2.6938,1.3168,0;3.2858,.5022,0;-2.2605,-3.7017,0;-5.3134,-5.1388,0;-.5955,-1.6456,0;-3.8954,-3.121,0;-2.2242,-1.0562,0;-6.5931,-5.7407,0;-4.7115,-6.4185,0;-5.6523,-6.0796,0;-7.1808,-10.3231,0;-8.1509,-9.1798,0;-5.7045,-10.061,0;-7.6421,-7.7639,0;-5.1936,-8.6459,0;-1.638,-5.8024,0;-3.1147,-6.0623,0;2.8483,-.7881,0;1.1887,-.8815,0;.5468,-.8811,0;.5459,1.8961,0;1.1901,1.8961,0;-.4922,.918,0;-.1728,1.475,0;-.4925,.0864,0;-.5462,-4.7942,0;-.14,-4.2154,0;-.7188,-3.8092,0;4.5358,.9353,0;4.5358,.0693,0;-6.4616,-6.851,0;-5.5208,-7.1899,0;-2.3904,-2.5913,0;-1.45,-2.9315,0;-.2734,-2.028,0;

Duplicates CHEMBL108458_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108458_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108458_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108458_s0_t1.sdf

Formula	C₂₃H₂₅N₅O₄S
MW	467.54
InChIKey	VDKFNXVBRCMCKH-MOLMSLGSNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	2.4676
PSA	134.69
MR	129.495
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	375.89424
PM7_Total_Energy_ev	-5431.50326
PM7_Electronic_Energy_ev	-50577.44252
PM7_Dipole_Debye	18.16015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.794
PM7_LUMO_Energy_ev	-8.388
PM7_COSMO_Area_square_ang	432.77
PM7_COSMO_Volue_cubic_ang	550.2
PM7_Electron_Affinity_ev	8.388
PM7_Ionization_Energy_ev	13.794
PM7_Energy_Gap_ev	5.406
PM7_Global_Hardness_ev	2.703
PM7_Global_Softness_ev	0.3699593044765076
PM7_Chemical_Potential_ev	-11.091
PM7_Electronigativity_ev	11.091
PM7_Back_Donation_Energy_ev	-0.67575
PM7_Electrophilicity_ev	22.754399001109878
OPENEYE_Name	2-[(3~{Z})-3-benzylsulfonylimino-6-methyl-2-oxo-pyridin-1-ium-1-yl]-~{N}-[(5~{R})-2-methylene-4,5,6,7-tetrahydroindazol-2-ium-5-yl]acetamide
SMILES	c1ccc(cc1)CS(=O)(=O)N=C2C=CC(=[N+](C2=O)CC(=O)NC3CC4=C[N+](=C)N=C4CC3)C
Canonical_SMILES	O=C(C[N]1=C(C)C=C/C(=N/S(=O)(=O)Cc2ccccc2)/C1=O)N[C@@H]1CCc2c(C1)cn(=C)n2
InChI	1/C23H24N5O4S/c1-16-8-10-21(26-33(31,32)15-17-6-4-3-5-7-17)23(30)28(16)14-22(29)24-19-9-11-20-18(12-19)13-27(2)25-20/h3-8,10,13,19H,2,9,11-12,14-15H2,1H3/q+1/p+1/fC23H25N5O4S/h24H/q+2
InChI_3D	1S/C23H25N5O4S/c1-16-8-10-21(26-33(31,32)15-17-6-4-3-5-7-17)23(30)28(16)14-22(29)24-19-9-11-20-18(12-19)13-27(2)25-20/h3-8,10,13,19H,2,9,11-12,14-15H2,1H3,(H,24,29)/b26-21-/t19-/m1/s1
AuxInfo	1/5/N:20,21,1,2,3,4,5,7,18,8,17,16,9,23,22,11,6,10,19,14,13,15,12,28,24,27,25,26,30,29,31,32,33/E:(4,5)(6,7)(31,32)/F:m/E:m/CRV:27+1,28+1,29-1,33.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s7;;s8s12;s10;;s10;s14;s17;s16s18;s11;;s6;s15;d14;s9d21s24;d11s12s23;w13;s15s19;d12;d15;;;s22s27d31d32;s1;s2;s3;s4;s5;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:-7.0114,-9.8527,0;-7.659,-9.0906,0;-6.0266,-9.6786,0;-7.3183,-8.1449,0;-5.686,-8.7329,0;-6.3301,-7.9612,0;-1.9595,-5.4195,0;-2.9445,-5.5922,0;2.6938,-.3126,0;1.736,-.0013,0;-1.6175,-4.4743,0;-3.249,-3.884,0;-3.591,-4.8292,0;1.736,1.0058,0;-1.5799,-1.8211,0;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;;-.6325,-4.3017,0;4.2858,.5023,0;-5.9912,-7.0204,0;-1.9202,-2.7614,0;2.6938,1.3168,0;3.2858,.5022,0;-2.2605,-3.7017,0;-5.3134,-5.1388,0;-.5955,-1.6456,0;-3.8954,-3.121,0;-2.2242,-1.0562,0;-6.5931,-5.7407,0;-4.7115,-6.4185,0;-5.6523,-6.0796,0;-7.1808,-10.3231,0;-8.1509,-9.1798,0;-5.7045,-10.061,0;-7.6421,-7.7639,0;-5.1936,-8.6459,0;-1.638,-5.8024,0;-3.1147,-6.0623,0;2.8483,-.7881,0;1.1887,-.8815,0;.5468,-.8811,0;.5459,1.8961,0;1.1901,1.8961,0;-.4922,.918,0;-.1728,1.475,0;-.4925,.0864,0;-.5462,-4.7942,0;-.14,-4.2154,0;-.7188,-3.8092,0;4.5358,.9353,0;4.5358,.0693,0;-6.4616,-6.851,0;-5.5208,-7.1899,0;-2.3904,-2.5913,0;-1.45,-2.9315,0;-.2734,-2.028,0;
Duplicates	CHEMBL108458_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108458_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108458_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108458_s0_t1.sdf