CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109217_s0_t1 (9895)

Formula C₂₃H₂₃F₃N₅O₄S₂

MW 554.59

InChIKey DGKBEGGOUVKHQT-GREDWMBVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 63

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 3.37

logP 4.2701

PSA 180.56

MR 138.033

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.4546

PM7_Total_Energy_ev -6990.24398

PM7_Electronic_Energy_ev -64134.44725

PM7_Dipole_Debye 15.87709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.012

PM7_LUMO_Energy_ev -6.422

PM7_COSMO_Area_square_ang 441.29

PM7_COSMO_Volue_cubic_ang 596.39

PM7_Electron_Affinity_ev 6.422

PM7_Ionization_Energy_ev 11.012

PM7_Energy_Gap_ev 4.59

PM7_Global_Hardness_ev 2.295

PM7_Global_Softness_ev 0.4357298474945534

PM7_Chemical_Potential_ev -8.717

PM7_Electronigativity_ev 8.717

PM7_Back_Donation_Energy_ev -0.57375

PM7_Electrophilicity_ev 16.55470348583878

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

SMILES c1cc(cc(c1)C(F)(F)F)CS(=O)(=O)N=C2C=CC(=[N+](C2=O)CC(=O)NC3Cc4c(nc(s4)N)CC3)C

Canonical_SMILES O=C(C[N]1=C(C)C=C/C(=NS(=O)(=O)Cc2cccc(c2)C(F)(F)F)/C1=O)N[C@@H]1CCc2c(C1)sc(n2)N

InChI 1/C23H22F3N5O4S2/c1-13-5-7-18(30-37(34,35)12-14-3-2-4-15(9-14)23(24,25)26)21(33)31(13)11-20(32)28-16-6-8-17-19(10-16)36-22(27)29-17/h2-5,7,9,16H,6,8,10-12H2,1H3,(H2-,27,28,29,32)/p+1/fC23H23F3N5O4S2/h28H,27H2/q+1

InChI_3D 1S/C23H23F3N5O4S2/c1-13-5-7-18(30-37(34,35)12-14-3-2-4-15(9-14)23(24,25)26)21(33)31(13)11-20(32)28-16-6-8-17-19(10-16)36-22(27)29-17/h2-5,7,9,16H,6,8,10-12H2,1H3,(H2,27,29)(H,28,32)/b30-18-/t16-/m1/s1

AuxInfo 1/6/N:20,1,2,3,10,18,11,16,4,17,22,21,12,5,6,19,7,14,8,15,13,9,23,33,34,35,26,28,24,27,25,30,29,31,32,36,37/E:(24,25,26)(34,35)/F:m/E:m/CRV:31+1,32-1,37.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOFFFSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;;d10;s10;;s11s13;;s7;s8;s16;s17s18;s12;s5;s15;s6;s7d9;d12s13s22;s9;w14;s15s19;d13;d15;;;s23;s23;s23;s8s9;s21s27d31d32;s1;s2;s3;s4;s10;s11;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s26;s26;s28;/rC:-10.1164,-1.4482,0;-9.1309,-1.2783,0;-10.4611,-2.3924,0;-8.8313,-2.9874,0;-8.4866,-2.0431,0;-9.8203,-3.1668,0;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;-10.1632,-4.1062,0;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;-11.1025,-3.7633,0;-9.2238,-4.4491,0;-10.5061,-5.0456,0;2.6938,1.3169,0;-6.5172,-1.6948,0;-10.4369,-1.0644,0;-8.9595,-.8086,0;-10.9538,-2.4773,0;-8.5091,-3.3697,0;-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 CHEMBL109217_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109217_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109217_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109217_s0_t1.sdf

Formula	C₂₃H₂₃F₃N₅O₄S₂
MW	554.59
InChIKey	DGKBEGGOUVKHQT-GREDWMBVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	63
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	3.37
logP	4.2701
PSA	180.56
MR	138.033
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.4546
PM7_Total_Energy_ev	-6990.24398
PM7_Electronic_Energy_ev	-64134.44725
PM7_Dipole_Debye	15.87709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.012
PM7_LUMO_Energy_ev	-6.422
PM7_COSMO_Area_square_ang	441.29
PM7_COSMO_Volue_cubic_ang	596.39
PM7_Electron_Affinity_ev	6.422
PM7_Ionization_Energy_ev	11.012
PM7_Energy_Gap_ev	4.59
PM7_Global_Hardness_ev	2.295
PM7_Global_Softness_ev	0.4357298474945534
PM7_Chemical_Potential_ev	-8.717
PM7_Electronigativity_ev	8.717
PM7_Back_Donation_Energy_ev	-0.57375
PM7_Electrophilicity_ev	16.55470348583878
OPENEYE_Name	~{N}-[(6~{R})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-[(3~{Z})-6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylimino]pyridin-1-ium-1-yl]acetamide
SMILES	c1cc(cc(c1)C(F)(F)F)CS(=O)(=O)N=C2C=CC(=[N+](C2=O)CC(=O)NC3Cc4c(nc(s4)N)CC3)C
Canonical_SMILES	O=C(C[N]1=C(C)C=C/C(=NS(=O)(=O)Cc2cccc(c2)C(F)(F)F)/C1=O)N[C@@H]1CCc2c(C1)sc(n2)N
InChI	1/C23H22F3N5O4S2/c1-13-5-7-18(30-37(34,35)12-14-3-2-4-15(9-14)23(24,25)26)21(33)31(13)11-20(32)28-16-6-8-17-19(10-16)36-22(27)29-17/h2-5,7,9,16H,6,8,10-12H2,1H3,(H2-,27,28,29,32)/p+1/fC23H23F3N5O4S2/h28H,27H2/q+1
InChI_3D	1S/C23H23F3N5O4S2/c1-13-5-7-18(30-37(34,35)12-14-3-2-4-15(9-14)23(24,25)26)21(33)31(13)11-20(32)28-16-6-8-17-19(10-16)36-22(27)29-17/h2-5,7,9,16H,6,8,10-12H2,1H3,(H2,27,29)(H,28,32)/b30-18-/t16-/m1/s1
AuxInfo	1/6/N:20,1,2,3,10,18,11,16,4,17,22,21,12,5,6,19,7,14,8,15,13,9,23,33,34,35,26,28,24,27,25,30,29,31,32,36,37/E:(24,25,26)(34,35)/F:m/E:m/CRV:31+1,32-1,37.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOFFFSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;;d10;s10;;s11s13;;s7;s8;s16;s17s18;s12;s5;s15;s6;s7d9;d12s13s22;s9;w14;s15s19;d13;d15;;;s23;s23;s23;s8s9;s21s27d31d32;s1;s2;s3;s4;s10;s11;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s26;s26;s28;/rC:-10.1164,-1.4482,0;-9.1309,-1.2783,0;-10.4611,-2.3924,0;-8.8313,-2.9874,0;-8.4866,-2.0431,0;-9.8203,-3.1668,0;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;-10.1632,-4.1062,0;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;-11.1025,-3.7633,0;-9.2238,-4.4491,0;-10.5061,-5.0456,0;2.6938,1.3169,0;-6.5172,-1.6948,0;-10.4369,-1.0644,0;-8.9595,-.8086,0;-10.9538,-2.4773,0;-8.5091,-3.3697,0;-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	CHEMBL109217_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109217_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109217_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109217_s0_t1.sdf