CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111955_s0_t1 (13069)

Formula C₂₀H₂₁F₃N₃O₅S

MW 472.46

InChIKey HGPGOLNSFBCDHN-FMSCWRDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 2.6879

PSA 130.48

MR 115.621

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.05583

PM7_Total_Energy_ev -6340.42613

PM7_Electronic_Energy_ev -52066.94582

PM7_Dipole_Debye 10.23393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.95

PM7_LUMO_Energy_ev -6.094

PM7_COSMO_Area_square_ang 420.93

PM7_COSMO_Volue_cubic_ang 515.34

PM7_Electron_Affinity_ev 6.094

PM7_Ionization_Energy_ev 12.95

PM7_Energy_Gap_ev 6.856

PM7_Global_Hardness_ev 3.428

PM7_Global_Softness_ev 0.29171528588098017

PM7_Chemical_Potential_ev -9.522

PM7_Electronigativity_ev 9.522

PM7_Back_Donation_Energy_ev -0.857

PM7_Electrophilicity_ev 13.224691365227537

OPENEYE_Name 2-[(3~{Z})-3-methylsulfonylimino-2-oxo-6-phenyl-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)C)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)C)/C1=O)c1ccccc1)N[C@@H](C(=O)C(F)(F)F)C(C)C

InChI 1/C20H20F3N3O5S/c1-12(2)17(18(28)20(21,22)23)24-16(27)11-26-15(13-7-5-4-6-8-13)10-9-14(19(26)29)25-32(3,30)31/h4-10,12,17H,11H2,1-3H3/p+1/fC20H21F3N3O5S/h24H/q+1

InChI_3D 1S/C20H21F3N3O5S/c1-12(2)17(18(28)20(21,22)23)24-16(27)11-26-15(13-7-5-4-6-8-13)10-9-14(19(26)29)25-32(3,30)31/h4-10,12,17H,11H2,1-3H3,(H,24,27)/b25-14-/t17-/m1/s1

AuxInfo 1/5/N:14,15,16,1,2,3,4,5,8,7,17,19,6,11,9,13,18,12,10,20,29,30,31,23,22,21,26,25,24,27,28,32/E:(1,2)(5,6)(7,8)(21,22,23)(30,31)/F:m/E:m/CRV:26+1,27-1,32.6/rA:53cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6s7;;s8s10;;;;;;s13;s12;s14s15s18;s12;d9s10s17;w11;s13s18;d10;d12;d13;;;s20;s20;s20;s16s22d27d28;s1;s2;s3;s4;s5;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;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;2.3789,-2.3797,0;0,3.7604,0;-.866,6.2604,0;-1.866,6.2604,0;.634,7.1264,0;0,2.0104,0;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;1.8789,-2.379,0;2.8789,-2.3804,0;2.3781,-2.8797,0;.5,3.7604,0;-.5,3.7604,0;-.866,6.7604,0;-1.866,5.7604,0;-1.299,5.0104,0;

Duplicates CHEMBL111955_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111955_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111955_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111955_s0_t1.sdf

Formula	C₂₀H₂₁F₃N₃O₅S
MW	472.46
InChIKey	HGPGOLNSFBCDHN-FMSCWRDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	2.6879
PSA	130.48
MR	115.621
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.05583
PM7_Total_Energy_ev	-6340.42613
PM7_Electronic_Energy_ev	-52066.94582
PM7_Dipole_Debye	10.23393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.95
PM7_LUMO_Energy_ev	-6.094
PM7_COSMO_Area_square_ang	420.93
PM7_COSMO_Volue_cubic_ang	515.34
PM7_Electron_Affinity_ev	6.094
PM7_Ionization_Energy_ev	12.95
PM7_Energy_Gap_ev	6.856
PM7_Global_Hardness_ev	3.428
PM7_Global_Softness_ev	0.29171528588098017
PM7_Chemical_Potential_ev	-9.522
PM7_Electronigativity_ev	9.522
PM7_Back_Donation_Energy_ev	-0.857
PM7_Electrophilicity_ev	13.224691365227537
OPENEYE_Name	2-[(3~{Z})-3-methylsulfonylimino-2-oxo-6-phenyl-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)C)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)C)/C1=O)c1ccccc1)N[C@@H](C(=O)C(F)(F)F)C(C)C
InChI	1/C20H20F3N3O5S/c1-12(2)17(18(28)20(21,22)23)24-16(27)11-26-15(13-7-5-4-6-8-13)10-9-14(19(26)29)25-32(3,30)31/h4-10,12,17H,11H2,1-3H3/p+1/fC20H21F3N3O5S/h24H/q+1
InChI_3D	1S/C20H21F3N3O5S/c1-12(2)17(18(28)20(21,22)23)24-16(27)11-26-15(13-7-5-4-6-8-13)10-9-14(19(26)29)25-32(3,30)31/h4-10,12,17H,11H2,1-3H3,(H,24,27)/b25-14-/t17-/m1/s1
AuxInfo	1/5/N:14,15,16,1,2,3,4,5,8,7,17,19,6,11,9,13,18,12,10,20,29,30,31,23,22,21,26,25,24,27,28,32/E:(1,2)(5,6)(7,8)(21,22,23)(30,31)/F:m/E:m/CRV:26+1,27-1,32.6/rA:53cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6s7;;s8s10;;;;;;s13;s12;s14s15s18;s12;d9s10s17;w11;s13s18;d10;d12;d13;;;s20;s20;s20;s16s22d27d28;s1;s2;s3;s4;s5;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;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;2.3789,-2.3797,0;0,3.7604,0;-.866,6.2604,0;-1.866,6.2604,0;.634,7.1264,0;0,2.0104,0;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;1.8789,-2.379,0;2.8789,-2.3804,0;2.3781,-2.8797,0;.5,3.7604,0;-.5,3.7604,0;-.866,6.7604,0;-1.866,5.7604,0;-1.299,5.0104,0;
Duplicates	CHEMBL111955_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111955_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111955_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111955_s0_t1.sdf