CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110201_s0_t1 (11014)

Formula C₂₂H₂₃FN₅O₄S₂

MW 504.57

InChIKey FFCBYGPTSQMCPY-FARMDXGRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

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 1

XLogP3 0

XLogP 2.6

logP 3.3904

PSA 180.56

MR 132.989

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.70719

PM7_Total_Energy_ev -5935.42406

PM7_Electronic_Energy_ev -55602.87198

PM7_Dipole_Debye 11.65831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.932

PM7_LUMO_Energy_ev -6.361

PM7_COSMO_Area_square_ang 411

PM7_COSMO_Volue_cubic_ang 556.55

PM7_Electron_Affinity_ev 6.361

PM7_Ionization_Energy_ev 10.932

PM7_Energy_Gap_ev 4.571

PM7_Global_Hardness_ev 2.2855

PM7_Global_Softness_ev 0.4375410194705754

PM7_Chemical_Potential_ev -8.6465

PM7_Electronigativity_ev 8.6465

PM7_Back_Donation_Energy_ev -0.571375

PM7_Electrophilicity_ev 16.355712590242835

OPENEYE_Name ~{N}-[(6~{R})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-[(3~{Z})-3-[(4-fluorophenyl)methylsulfonylimino]-6-methyl-2-oxo-pyridin-1-ium-1-yl]acetamide

SMILES c1cc(ccc1CS(=O)(=O)N=C2C=CC(=[N+](C2=O)CC(=O)NC3Cc4c(nc(s4)N)CC3)C)F

Canonical_SMILES O=C(C[N]1=C(C)C=C/C(=NS(=O)(=O)Cc2ccc(cc2)F)/C1=O)N[C@@H]1CCc2c(C1)sc(n2)N

InChI 1/C22H22FN5O4S2/c1-13-2-8-18(27-34(31,32)12-14-3-5-15(23)6-4-14)21(30)28(13)11-20(29)25-16-7-9-17-19(10-16)33-22(24)26-17/h2-6,8,16H,7,9-12H2,1H3,(H2-,24,25,26,29)/p+1/fC22H23FN5O4S2/h25H,24H2/q+1

InChI_3D 1S/C22H23FN5O4S2/c1-13-2-8-18(27-34(31,32)12-14-3-5-15(23)6-4-14)21(30)28(13)11-20(29)25-16-7-9-17-19(10-16)33-22(24)26-17/h2-6,8,16H,7,9-12H2,1H3,(H2,24,26)(H,25,29)/b27-18-/t16-/m1/s1

AuxInfo 1/6/N:20,10,1,2,3,4,18,11,16,17,22,21,12,5,6,19,7,14,8,15,13,9,32,25,27,23,26,24,29,28,30,31,33,34/E:(3,4)(5,6)(31,32)/F:m/E:m/CRV:28+1,29-1,34.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOFSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;d10;s10;;s11s13;;s7;s8;s16;s17s18;s12;s5;s15;s7d9;d12s13s22;s9;w14;s15s19;d13;d15;;;s6;s8s9;s21s26d30d31;s1;s2;s3;s4;s10;s11;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;s25;s27;/rC:-9.1276,-1.2755,0;-8.8254,-2.984,0;-10.1174,-1.4506,0;-9.8153,-3.159,0;-8.4866,-2.0431,0;-10.4663,-2.3932,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-5.2394,1.8322,0;-5.5769,.8908,0;-4.2498,2.0087,0;-3.9452,.3006,0;-4.9348,.1241,0;-1.6288,1.595,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-3.9124,2.9501,0;-7.5019,-1.8689,0;-2.6132,1.4194,0;2.6938,-.3125,0;-3.5977,1.2438,0;4.2858,.5024,0;-5.5324,-1.5206,0;-.9845,.8302,0;-3.3031,-.466,0;-1.2886,2.5354,0;-6.343,-2.6795,0;-6.6913,-.7101,0;-11.451,-2.5674,0;2.6938,1.3169,0;-6.5172,-1.6948,0;-8.9561,-.8058,0;-8.5033,-3.3664,0;-10.4379,-1.0668,0;-9.9846,-3.6295,0;-5.5621,2.2141,0;-6.0691,.803,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;-4.3831,3.1188,0;-3.4417,2.7814,0;-3.7437,3.4207,0;-7.4148,-2.3613,0;-7.589,-1.3766,0;-2.5254,.9272,0;-2.701,1.9116,0;4.5358,.9354,0;4.5358,.0694,0;-1.1545,.36,0;

Duplicates CHEMBL110201_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110201_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110201_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110201_s0_t1.sdf

Formula	C₂₂H₂₃FN₅O₄S₂
MW	504.57
InChIKey	FFCBYGPTSQMCPY-FARMDXGRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
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	1
XLogP3	0
XLogP	2.6
logP	3.3904
PSA	180.56
MR	132.989
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.70719
PM7_Total_Energy_ev	-5935.42406
PM7_Electronic_Energy_ev	-55602.87198
PM7_Dipole_Debye	11.65831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.932
PM7_LUMO_Energy_ev	-6.361
PM7_COSMO_Area_square_ang	411
PM7_COSMO_Volue_cubic_ang	556.55
PM7_Electron_Affinity_ev	6.361
PM7_Ionization_Energy_ev	10.932
PM7_Energy_Gap_ev	4.571
PM7_Global_Hardness_ev	2.2855
PM7_Global_Softness_ev	0.4375410194705754
PM7_Chemical_Potential_ev	-8.6465
PM7_Electronigativity_ev	8.6465
PM7_Back_Donation_Energy_ev	-0.571375
PM7_Electrophilicity_ev	16.355712590242835
OPENEYE_Name	~{N}-[(6~{R})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-[(3~{Z})-3-[(4-fluorophenyl)methylsulfonylimino]-6-methyl-2-oxo-pyridin-1-ium-1-yl]acetamide
SMILES	c1cc(ccc1CS(=O)(=O)N=C2C=CC(=[N+](C2=O)CC(=O)NC3Cc4c(nc(s4)N)CC3)C)F
Canonical_SMILES	O=C(C[N]1=C(C)C=C/C(=NS(=O)(=O)Cc2ccc(cc2)F)/C1=O)N[C@@H]1CCc2c(C1)sc(n2)N
InChI	1/C22H22FN5O4S2/c1-13-2-8-18(27-34(31,32)12-14-3-5-15(23)6-4-14)21(30)28(13)11-20(29)25-16-7-9-17-19(10-16)33-22(24)26-17/h2-6,8,16H,7,9-12H2,1H3,(H2-,24,25,26,29)/p+1/fC22H23FN5O4S2/h25H,24H2/q+1
InChI_3D	1S/C22H23FN5O4S2/c1-13-2-8-18(27-34(31,32)12-14-3-5-15(23)6-4-14)21(30)28(13)11-20(29)25-16-7-9-17-19(10-16)33-22(24)26-17/h2-6,8,16H,7,9-12H2,1H3,(H2,24,26)(H,25,29)/b27-18-/t16-/m1/s1
AuxInfo	1/6/N:20,10,1,2,3,4,18,11,16,17,22,21,12,5,6,19,7,14,8,15,13,9,32,25,27,23,26,24,29,28,30,31,33,34/E:(3,4)(5,6)(31,32)/F:m/E:m/CRV:28+1,29-1,34.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOFSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;d10;s10;;s11s13;;s7;s8;s16;s17s18;s12;s5;s15;s7d9;d12s13s22;s9;w14;s15s19;d13;d15;;;s6;s8s9;s21s26d30d31;s1;s2;s3;s4;s10;s11;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;s25;s27;/rC:-9.1276,-1.2755,0;-8.8254,-2.984,0;-10.1174,-1.4506,0;-9.8153,-3.159,0;-8.4866,-2.0431,0;-10.4663,-2.3932,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-5.2394,1.8322,0;-5.5769,.8908,0;-4.2498,2.0087,0;-3.9452,.3006,0;-4.9348,.1241,0;-1.6288,1.595,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-3.9124,2.9501,0;-7.5019,-1.8689,0;-2.6132,1.4194,0;2.6938,-.3125,0;-3.5977,1.2438,0;4.2858,.5024,0;-5.5324,-1.5206,0;-.9845,.8302,0;-3.3031,-.466,0;-1.2886,2.5354,0;-6.343,-2.6795,0;-6.6913,-.7101,0;-11.451,-2.5674,0;2.6938,1.3169,0;-6.5172,-1.6948,0;-8.9561,-.8058,0;-8.5033,-3.3664,0;-10.4379,-1.0668,0;-9.9846,-3.6295,0;-5.5621,2.2141,0;-6.0691,.803,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;-4.3831,3.1188,0;-3.4417,2.7814,0;-3.7437,3.4207,0;-7.4148,-2.3613,0;-7.589,-1.3766,0;-2.5254,.9272,0;-2.701,1.9116,0;4.5358,.9354,0;4.5358,.0694,0;-1.1545,.36,0;
Duplicates	CHEMBL110201_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110201_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110201_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110201_s0_t1.sdf