CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192568 (2534968)

Formula C₂₃H₂₈F₃N₃O₃S

MW 483.55

InChIKey ZANQYVSMGGHBCW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.4803

PSA 110.77

MR 124.162

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.13657

PM7_Total_Energy_ev -6223.00047

PM7_Electronic_Energy_ev -53269.47953

PM7_Dipole_Debye 6.33634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 452.21

PM7_COSMO_Volue_cubic_ang 562.72

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 2.976240253297537

OPENEYE_Name (2~{S},4~{R})-1-(3,3-dimethylbutanoyl)-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(cc(c1c2c(ncs2)C)C(F)(F)F)CNC(=O)C3CC(CN3C(=O)CC(C)(C)C)O

Canonical_SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(C)(C)C)C(=O)NCc1ccc(c(c1)C(F)(F)F)c1scnc1C

InChI 1/C23H28F3N3O3S/c1-13-20(33-12-28-13)16-6-5-14(7-17(16)23(24,25)26)10-27-21(32)18-8-15(30)11-29(18)19(31)9-22(2,3)4/h5-7,12,15,18,30H,8-11H2,1-4H3,(H,27,32)/f/h27H

InChI_3D 1S/C23H28F3N3O3S/c1-13-20(33-12-28-13)16-6-5-14(7-17(16)23(24,25)26)10-27-21(32)18-8-15(30)11-29(18)19(31)9-22(2,3)4/h5-7,12,15,18,30H,8-11H2,1-4H3,(H,27,32)/t15-,18+/m1/s1

AuxInfo 1/1/N:16,17,18,19,2,1,3,12,21,20,13,4,9,6,15,5,7,14,11,8,10,23,22,30,31,32,26,24,25,29,28,27,33/E:(2,3,4)(24,25,26)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s5;d8;;;;;s10s12;s12s13;s9;;;;s6;s11;s7;s17s18s19s21;d4s9;s11s13s14;s10s20;d10;d11;s15;s22;s22;s22;s4s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s29;/rC:-2.1775,2.4758,0;-3.1287,2.7845,0;-3.6691,1.1357,0;1.3131,.9519,0;-1.9711,1.492,0;-3.8755,2.1194,0;-2.7158,.817,0;-.3065,.9519,0;;-5.9791,3.7241,0;-8.602,5.7738,0;-7.8511,3.2939,0;-9.253,4.1097,0;-7.6413,4.2715,0;-8.8476,3.1938,0;-1.0305,-1.4144,0;-11.3351,7.0109,0;-10.0117,7.5096,0;-10.8364,5.6875,0;-4.8253,2.4323,0;-9.513,6.1862,0;-2.5104,-.1617,0;-10.4241,6.5985,0;1.0014,0,0;-8.5036,4.7787,0;-5.7751,2.7451,0;-5.2333,4.3902,0;-7.7894,6.3566,0;-10.5136,2.658,0;-1.5317,.0437,0;-3.4891,-.3671,0;-2.305,-1.1404,0;.5007,1.5426,0;-1.8056,2.81,0;-3.2314,3.2738,0;-4.0425,.8032,0;1.7888,1.1058,0;-7.853,2.7939,0;-7.354,3.2402,0;-9.5454,4.5152,0;-9.6867,3.8609,0;-7.4352,4.7271,0;-8.7455,2.7043,0;-.6264,-1.7088,0;-1.4346,-1.12,0;-1.3249,-1.8185,0;-11.5413,6.5554,0;-11.1289,7.4664,0;-11.7906,7.217,0;-10.4672,7.7157,0;-9.5562,7.3034,0;-9.8056,7.9651,0;-10.3809,5.4813,0;-11.2919,5.8937,0;-11.0426,5.232,0;-4.6689,2.9072,0;-4.9818,1.9574,0;-9.3069,6.6417,0;-9.7192,5.7307,0;-6.1481,2.412,0;-10.619,2.1693,0;

Duplicates CHEMBL5192568

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192568.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192568.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192568.sdf

Formula	C₂₃H₂₈F₃N₃O₃S
MW	483.55
InChIKey	ZANQYVSMGGHBCW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.4803
PSA	110.77
MR	124.162
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.13657
PM7_Total_Energy_ev	-6223.00047
PM7_Electronic_Energy_ev	-53269.47953
PM7_Dipole_Debye	6.33634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	452.21
PM7_COSMO_Volue_cubic_ang	562.72
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	2.976240253297537
OPENEYE_Name	(2~{S},4~{R})-1-(3,3-dimethylbutanoyl)-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc(c1c2c(ncs2)C)C(F)(F)F)CNC(=O)C3CC(CN3C(=O)CC(C)(C)C)O
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)C(=O)CC(C)(C)C)C(=O)NCc1ccc(c(c1)C(F)(F)F)c1scnc1C
InChI	1/C23H28F3N3O3S/c1-13-20(33-12-28-13)16-6-5-14(7-17(16)23(24,25)26)10-27-21(32)18-8-15(30)11-29(18)19(31)9-22(2,3)4/h5-7,12,15,18,30H,8-11H2,1-4H3,(H,27,32)/f/h27H
InChI_3D	1S/C23H28F3N3O3S/c1-13-20(33-12-28-13)16-6-5-14(7-17(16)23(24,25)26)10-27-21(32)18-8-15(30)11-29(18)19(31)9-22(2,3)4/h5-7,12,15,18,30H,8-11H2,1-4H3,(H,27,32)/t15-,18+/m1/s1
AuxInfo	1/1/N:16,17,18,19,2,1,3,12,21,20,13,4,9,6,15,5,7,14,11,8,10,23,22,30,31,32,26,24,25,29,28,27,33/E:(2,3,4)(24,25,26)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s5;d8;;;;;s10s12;s12s13;s9;;;;s6;s11;s7;s17s18s19s21;d4s9;s11s13s14;s10s20;d10;d11;s15;s22;s22;s22;s4s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s29;/rC:-2.1775,2.4758,0;-3.1287,2.7845,0;-3.6691,1.1357,0;1.3131,.9519,0;-1.9711,1.492,0;-3.8755,2.1194,0;-2.7158,.817,0;-.3065,.9519,0;;-5.9791,3.7241,0;-8.602,5.7738,0;-7.8511,3.2939,0;-9.253,4.1097,0;-7.6413,4.2715,0;-8.8476,3.1938,0;-1.0305,-1.4144,0;-11.3351,7.0109,0;-10.0117,7.5096,0;-10.8364,5.6875,0;-4.8253,2.4323,0;-9.513,6.1862,0;-2.5104,-.1617,0;-10.4241,6.5985,0;1.0014,0,0;-8.5036,4.7787,0;-5.7751,2.7451,0;-5.2333,4.3902,0;-7.7894,6.3566,0;-10.5136,2.658,0;-1.5317,.0437,0;-3.4891,-.3671,0;-2.305,-1.1404,0;.5007,1.5426,0;-1.8056,2.81,0;-3.2314,3.2738,0;-4.0425,.8032,0;1.7888,1.1058,0;-7.853,2.7939,0;-7.354,3.2402,0;-9.5454,4.5152,0;-9.6867,3.8609,0;-7.4352,4.7271,0;-8.7455,2.7043,0;-.6264,-1.7088,0;-1.4346,-1.12,0;-1.3249,-1.8185,0;-11.5413,6.5554,0;-11.1289,7.4664,0;-11.7906,7.217,0;-10.4672,7.7157,0;-9.5562,7.3034,0;-9.8056,7.9651,0;-10.3809,5.4813,0;-11.2919,5.8937,0;-11.0426,5.232,0;-4.6689,2.9072,0;-4.9818,1.9574,0;-9.3069,6.6417,0;-9.7192,5.7307,0;-6.1481,2.412,0;-10.619,2.1693,0;
Duplicates	CHEMBL5192568
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192568.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192568.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192568.sdf