CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191536_s0 (2533874)

Formula C₂₃H₂₄F₃NO₅S

MW 483.51

InChIKey DMRVIUSTUAUIHY-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 5.5384

PSA 118

MR 118.617

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.77698

PM7_Total_Energy_ev -6387.03227

PM7_Electronic_Energy_ev -53045.56733

PM7_Dipole_Debye 3.93175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -1.269

PM7_COSMO_Area_square_ang 431.95

PM7_COSMO_Volue_cubic_ang 563.53

PM7_Electron_Affinity_ev 1.269

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 7.683

PM7_Global_Hardness_ev 3.8415

PM7_Global_Softness_ev 0.2603149811271639

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -0.960375

PM7_Electrophilicity_ev 3.39935054666146

OPENEYE_Name (2~{S})-2-(~{tert}-butoxycarbonylamino)-3-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]propanoic acid

SMILES c1cc(ccc1C(=O)c2ccc(cc2)C(F)(F)F)CSCC(C(=O)O)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)N[C@@H](C(=O)O)CSCc1ccc(cc1)C(=O)c1ccc(cc1)C(F)(F)F

InChI 1/C23H24F3NO5S/c1-22(2,3)32-21(31)27-18(20(29)30)13-33-12-14-4-6-15(7-5-14)19(28)16-8-10-17(11-9-16)23(24,25)26/h4-11,18H,12-13H2,1-3H3,(H,27,31)(H,29,30)/f/h27,29H

InChI_3D 1S/C23H24F3NO5S/c1-22(2,3)32-21(31)27-18(20(29)30)13-33-12-14-4-6-15(7-5-14)19(28)16-8-10-17(11-9-16)23(24,25)26/h4-11,18H,12-13H2,1-3H3,(H,27,31)(H,29,30)/t18-/m1/s1

AuxInfo 1/1/N:16,17,18,5,6,1,2,3,4,7,8,19,20,11,9,10,12,21,13,14,15,23,22,30,31,32,24,25,26,28,27,29,33/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(24,25,26)(29,30)/F:16,17,18,5,6,1,2,3,4,7,8,19,20,11,9,10,12,21,13,14,15,23,22,30,31,32,24,25,28,26,27,29,33/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(24,25,26)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;;;;;;s11;;s14s20;s12;s16s17s18;s15s21;d13;d14;d15;s14;s15s23;s22;s22;s22;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s28;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-1,6.0104,0;1.5,6.8764,0;3.5,8.6085,0;2.134,8.2425,0;3.866,7.2425,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;3.4731,-3.7552,0;3,7.7425,0;1,6.0104,0;-.866,-2.25,0;-1.5,5.1444,0;1,7.7425,0;-1.5,6.8764,0;2.5,6.8764,0;3.9731,-2.8892,0;2.9731,-4.6212,0;4.3391,-4.2552,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;3.933,8.3585,0;3.067,8.8585,0;3.75,9.0415,0;2.384,8.6755,0;1.701,8.4925,0;1.884,7.8094,0;3.616,6.8094,0;4.116,7.6755,0;4.299,6.9925,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;0,6.5104,0;1.25,5.5774,0;-2,6.8764,0;

Duplicates CHEMBL5191536_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191536_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191536_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191536_s0.sdf

Formula	C₂₃H₂₄F₃NO₅S
MW	483.51
InChIKey	DMRVIUSTUAUIHY-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	5.5384
PSA	118
MR	118.617
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.77698
PM7_Total_Energy_ev	-6387.03227
PM7_Electronic_Energy_ev	-53045.56733
PM7_Dipole_Debye	3.93175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-1.269
PM7_COSMO_Area_square_ang	431.95
PM7_COSMO_Volue_cubic_ang	563.53
PM7_Electron_Affinity_ev	1.269
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	7.683
PM7_Global_Hardness_ev	3.8415
PM7_Global_Softness_ev	0.2603149811271639
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-0.960375
PM7_Electrophilicity_ev	3.39935054666146
OPENEYE_Name	(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]propanoic acid
SMILES	c1cc(ccc1C(=O)c2ccc(cc2)C(F)(F)F)CSCC(C(=O)O)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)N[C@@H](C(=O)O)CSCc1ccc(cc1)C(=O)c1ccc(cc1)C(F)(F)F
InChI	1/C23H24F3NO5S/c1-22(2,3)32-21(31)27-18(20(29)30)13-33-12-14-4-6-15(7-5-14)19(28)16-8-10-17(11-9-16)23(24,25)26/h4-11,18H,12-13H2,1-3H3,(H,27,31)(H,29,30)/f/h27,29H
InChI_3D	1S/C23H24F3NO5S/c1-22(2,3)32-21(31)27-18(20(29)30)13-33-12-14-4-6-15(7-5-14)19(28)16-8-10-17(11-9-16)23(24,25)26/h4-11,18H,12-13H2,1-3H3,(H,27,31)(H,29,30)/t18-/m1/s1
AuxInfo	1/1/N:16,17,18,5,6,1,2,3,4,7,8,19,20,11,9,10,12,21,13,14,15,23,22,30,31,32,24,25,26,28,27,29,33/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(24,25,26)(29,30)/F:16,17,18,5,6,1,2,3,4,7,8,19,20,11,9,10,12,21,13,14,15,23,22,30,31,32,24,25,28,26,27,29,33/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(24,25,26)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;;;;;;s11;;s14s20;s12;s16s17s18;s15s21;d13;d14;d15;s14;s15s23;s22;s22;s22;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s28;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-1,6.0104,0;1.5,6.8764,0;3.5,8.6085,0;2.134,8.2425,0;3.866,7.2425,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;3.4731,-3.7552,0;3,7.7425,0;1,6.0104,0;-.866,-2.25,0;-1.5,5.1444,0;1,7.7425,0;-1.5,6.8764,0;2.5,6.8764,0;3.9731,-2.8892,0;2.9731,-4.6212,0;4.3391,-4.2552,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;3.933,8.3585,0;3.067,8.8585,0;3.75,9.0415,0;2.384,8.6755,0;1.701,8.4925,0;1.884,7.8094,0;3.616,6.8094,0;4.116,7.6755,0;4.299,6.9925,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;0,6.5104,0;1.25,5.5774,0;-2,6.8764,0;
Duplicates	CHEMBL5191536_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191536_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191536_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191536_s0.sdf