CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109396_s0_t1 (10087)

Formula C₁₉H₂₀F₃N₄O₅S

MW 473.45

InChIKey DTXXUOGJOOVAIX-XLDKNTOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 2.6321

PSA 156.5

MR 113.521

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.026

PM7_Total_Energy_ev -6389.95627

PM7_Electronic_Energy_ev -52352.63787

PM7_Dipole_Debye 12.88769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.013

PM7_LUMO_Energy_ev -6.226

PM7_COSMO_Area_square_ang 411.92

PM7_COSMO_Volue_cubic_ang 509.79

PM7_Electron_Affinity_ev 6.226

PM7_Ionization_Energy_ev 13.013

PM7_Energy_Gap_ev 6.787

PM7_Global_Hardness_ev 3.3935

PM7_Global_Softness_ev 0.2946810078090467

PM7_Chemical_Potential_ev -9.6195

PM7_Electronigativity_ev 9.6195

PM7_Back_Donation_Energy_ev -0.848375

PM7_Electrophilicity_ev 13.634121150729335

OPENEYE_Name 2-[(3~{Z})-2-oxo-6-phenyl-3-sulfamoylimino-pyridin-1-ium-1-yl]-~{N}-[(1~{R})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]acetamide

SMILES c1ccc(cc1)C2=[N+](C(=O)C(=NS(=O)(=O)N)C=C2)CC(=O)NC(C(=O)C(F)(F)F)C(C)C

Canonical_SMILES O=C(C[N]1=C(C=C/C(=N/S(=O)(=O)N)/C1=O)c1ccccc1)N[C@@H](C(=O)C(F)(F)F)C(C)C

InChI 1/C19H19F3N4O5S/c1-11(2)16(17(28)19(20,21)22)24-15(27)10-26-14(12-6-4-3-5-7-12)9-8-13(18(26)29)25-32(23,30)31/h3-9,11,16H,10H2,1-2H3,(H2-,23,24,27,30,31)/p+1/fC19H20F3N4O5S/h24H,23H2/q+1

InChI_3D 1S/C19H20F3N4O5S/c1-11(2)16(17(28)19(20,21)22)24-15(27)10-26-14(12-6-4-3-5-7-12)9-8-13(18(26)29)25-32(23,30)31/h3-9,11,16H,10H2,1-2H3,(H,24,27)(H2,23,30,31)/b25-13-/t16-/m1/s1

AuxInfo 1/6/N:14,15,1,2,3,4,5,8,7,16,18,6,11,9,13,17,12,10,19,29,30,31,21,23,22,20,26,25,24,27,28,32/E:(1,2)(4,5)(6,7)(20,21,22)(30,31)/F:m/E:m/CRV:26+1,27-1,32.6/rA:52cCCCCCCCCCCCCCCCCCCCN+NNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6s7;;s8s10;;;;;s13;s12;s14s15s17;s12;d9s10s16;;w11;s13s17;d10;d12;d13;;;s19;s19;s19;s21s22d27d28;s1;s2;s3;s4;s5;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s21;s21;s23;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;.134,6.2604,0;0,4.7604,0;-1.866,7.2604,0;-2.866,6.2604,0;0,3.7604,0;-.866,6.2604,0;-1.866,6.2604,0;.634,7.1264,0;0,2.0104,0;2.3789,-2.3797,0;2.3818,-.3797,0;-.866,5.2604,0;1.735,2.0001,0;.634,5.3944,0;.866,5.2604,0;3.3803,-1.3811,0;1.3803,-1.3782,0;-.2321,7.6264,0;1.5,6.6264,0;1.134,7.9925,0;2.3803,-1.3797,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;-1.3001,.2469,0;0,-.5,0;-2.366,7.2604,0;-1.366,7.2604,0;-1.866,7.7604,0;-2.866,6.7604,0;-2.866,5.7604,0;-3.366,6.2604,0;.5,3.7604,0;-.5,3.7604,0;-.866,6.7604,0;-1.866,5.7604,0;1.9455,-2.6291,0;2.8115,-2.6303,0;-1.299,5.0104,0;

Duplicates CHEMBL109396_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109396_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109396_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109396_s0_t1.sdf

Formula	C₁₉H₂₀F₃N₄O₅S
MW	473.45
InChIKey	DTXXUOGJOOVAIX-XLDKNTOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	2.6321
PSA	156.5
MR	113.521
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.026
PM7_Total_Energy_ev	-6389.95627
PM7_Electronic_Energy_ev	-52352.63787
PM7_Dipole_Debye	12.88769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.013
PM7_LUMO_Energy_ev	-6.226
PM7_COSMO_Area_square_ang	411.92
PM7_COSMO_Volue_cubic_ang	509.79
PM7_Electron_Affinity_ev	6.226
PM7_Ionization_Energy_ev	13.013
PM7_Energy_Gap_ev	6.787
PM7_Global_Hardness_ev	3.3935
PM7_Global_Softness_ev	0.2946810078090467
PM7_Chemical_Potential_ev	-9.6195
PM7_Electronigativity_ev	9.6195
PM7_Back_Donation_Energy_ev	-0.848375
PM7_Electrophilicity_ev	13.634121150729335
OPENEYE_Name	2-[(3~{Z})-2-oxo-6-phenyl-3-sulfamoylimino-pyridin-1-ium-1-yl]-~{N}-[(1~{R})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]acetamide
SMILES	c1ccc(cc1)C2=[N+](C(=O)C(=NS(=O)(=O)N)C=C2)CC(=O)NC(C(=O)C(F)(F)F)C(C)C
Canonical_SMILES	O=C(C[N]1=C(C=C/C(=N/S(=O)(=O)N)/C1=O)c1ccccc1)N[C@@H](C(=O)C(F)(F)F)C(C)C
InChI	1/C19H19F3N4O5S/c1-11(2)16(17(28)19(20,21)22)24-15(27)10-26-14(12-6-4-3-5-7-12)9-8-13(18(26)29)25-32(23,30)31/h3-9,11,16H,10H2,1-2H3,(H2-,23,24,27,30,31)/p+1/fC19H20F3N4O5S/h24H,23H2/q+1
InChI_3D	1S/C19H20F3N4O5S/c1-11(2)16(17(28)19(20,21)22)24-15(27)10-26-14(12-6-4-3-5-7-12)9-8-13(18(26)29)25-32(23,30)31/h3-9,11,16H,10H2,1-2H3,(H,24,27)(H2,23,30,31)/b25-13-/t16-/m1/s1
AuxInfo	1/6/N:14,15,1,2,3,4,5,8,7,16,18,6,11,9,13,17,12,10,19,29,30,31,21,23,22,20,26,25,24,27,28,32/E:(1,2)(4,5)(6,7)(20,21,22)(30,31)/F:m/E:m/CRV:26+1,27-1,32.6/rA:52cCCCCCCCCCCCCCCCCCCCN+NNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6s7;;s8s10;;;;;s13;s12;s14s15s17;s12;d9s10s16;;w11;s13s17;d10;d12;d13;;;s19;s19;s19;s21s22d27d28;s1;s2;s3;s4;s5;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s21;s21;s23;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;.134,6.2604,0;0,4.7604,0;-1.866,7.2604,0;-2.866,6.2604,0;0,3.7604,0;-.866,6.2604,0;-1.866,6.2604,0;.634,7.1264,0;0,2.0104,0;2.3789,-2.3797,0;2.3818,-.3797,0;-.866,5.2604,0;1.735,2.0001,0;.634,5.3944,0;.866,5.2604,0;3.3803,-1.3811,0;1.3803,-1.3782,0;-.2321,7.6264,0;1.5,6.6264,0;1.134,7.9925,0;2.3803,-1.3797,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;-1.3001,.2469,0;0,-.5,0;-2.366,7.2604,0;-1.366,7.2604,0;-1.866,7.7604,0;-2.866,6.7604,0;-2.866,5.7604,0;-3.366,6.2604,0;.5,3.7604,0;-.5,3.7604,0;-.866,6.7604,0;-1.866,5.7604,0;1.9455,-2.6291,0;2.8115,-2.6303,0;-1.299,5.0104,0;
Duplicates	CHEMBL109396_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109396_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109396_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109396_s0_t1.sdf