CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188328 (2530298)

Formula C₂₅H₂₃F₃N₂O₄S

MW 504.53

InChIKey APEVIMNVMJPHEE-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.76

logP 6.1048

PSA 115.9

MR 126.073

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.08193

PM7_Total_Energy_ev -6509.28021

PM7_Electronic_Energy_ev -56625.0624

PM7_Dipole_Debye 3.16654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 426.84

PM7_COSMO_Volue_cubic_ang 565.15

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 7.287

PM7_Global_Hardness_ev 3.6435

PM7_Global_Softness_ev 0.2744613695622341

PM7_Chemical_Potential_ev -4.8535

PM7_Electronigativity_ev 4.8535

PM7_Back_Donation_Energy_ev -0.910875

PM7_Electrophilicity_ev 3.2326694455880336

OPENEYE_Name 4-[(1~{S})-1-[[2-[[4-(trifluoromethyl)phenyl]methylamino]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid

SMILES c1cc(ccc1C(=O)O)C(C)NC(=O)c2c3c(sc2NCc4ccc(cc4)C(F)(F)F)COCC3

Canonical_SMILES C[C@@H](c1ccc(cc1)C(=O)O)NC(=O)c1c(NCc2ccc(cc2)C(F)(F)F)sc2c1CCOC2

InChI 1/C25H23F3N2O4S/c1-14(16-4-6-17(7-5-16)24(32)33)30-22(31)21-19-10-11-34-13-20(19)35-23(21)29-12-15-2-8-18(9-3-15)25(26,27)28/h2-9,14,29H,10-13H2,1H3,(H,30,31)(H,32,33)/f/h30,32H

InChI_3D 1S/C25H23F3N2O4S/c1-14(16-4-6-17(7-5-16)24(32)33)30-22(31)21-19-10-11-34-13-20(19)35-23(21)29-12-15-2-8-18(9-3-15)25(26,27)28/h2-9,14,29H,10-13H2,1H3,(H,30,31)(H,32,33)/t14-/m0/s1

AuxInfo 1/1/N:22,5,6,3,4,1,2,7,8,19,21,23,20,24,12,13,9,14,11,15,10,17,16,18,25,32,33,34,26,27,28,29,31,30,35/E:(2,3)(4,5)(6,7)(8,9)(26,27,28)(32,33)/F:22,5,6,3,4,1,2,7,8,19,21,23,20,24,12,13,9,14,11,15,10,17,16,18,25,32,33,34,26,27,28,31,29,30,35/E:(2,3)(4,5)(6,7)(8,9)(26,27,28)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;;s10;s5d6;s3d4;s7d8;d11;d10;s10;s9;s11;s15;s19;;s12;s13s22;s14;s16s23;s17s24;d17;d18;s20s21;s18;s25;s25;s25;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s26;s27;s31;/rC:7.1251,.5875,0;7.6613,2.2376,0;6.1691,.8982,0;6.7053,2.5483,0;4.7834,-3.1002,0;6.2859,-2.2326,0;5.2861,-3.9707,0;6.7886,-3.1031,0;7.8664,1.2588,0;2.6938,.311,0;1.736,0,0;5.2859,-2.2355,0;5.9544,1.8801,0;6.2912,-3.9765,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;8.8174,.9498,0;.868,.5079,0;.868,-1.5037,0;;3.339,2.73,0;4.7859,-1.3695,0;4.2901,2.421,0;6.7913,-4.8425,0;4.2858,-.5035,0;3.981,1.4699,0;2.3337,2.0052,0;9.5606,1.6189,0;0,-1.0058,0;9.0253,-.0284,0;5.9253,-5.3426,0;7.6572,-4.3425,0;7.2913,-5.7085,0;2.6938,-1.3184,0;7.2298,.0986,0;8.0334,2.5716,0;5.7985,.5625,0;6.6028,3.0376,0;4.2834,-3.0995,0;6.5353,-1.7992,0;5.0348,-4.4029,0;7.2886,-3.1016,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;3.1845,2.2545,0;3.4935,3.2055,0;2.8635,2.8845,0;5.2188,-1.1195,0;4.3529,-1.6196,0;4.4446,2.8965,0;4.5358,-.0705,0;4.3156,1.0983,0;9.5008,-.1829,0;

Duplicates CHEMBL5188328

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188328.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188328.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188328.sdf

Formula	C₂₅H₂₃F₃N₂O₄S
MW	504.53
InChIKey	APEVIMNVMJPHEE-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.76
logP	6.1048
PSA	115.9
MR	126.073
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.08193
PM7_Total_Energy_ev	-6509.28021
PM7_Electronic_Energy_ev	-56625.0624
PM7_Dipole_Debye	3.16654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	426.84
PM7_COSMO_Volue_cubic_ang	565.15
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	7.287
PM7_Global_Hardness_ev	3.6435
PM7_Global_Softness_ev	0.2744613695622341
PM7_Chemical_Potential_ev	-4.8535
PM7_Electronigativity_ev	4.8535
PM7_Back_Donation_Energy_ev	-0.910875
PM7_Electrophilicity_ev	3.2326694455880336
OPENEYE_Name	4-[(1~{S})-1-[[2-[[4-(trifluoromethyl)phenyl]methylamino]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)C(C)NC(=O)c2c3c(sc2NCc4ccc(cc4)C(F)(F)F)COCC3
Canonical_SMILES	C[C@@H](c1ccc(cc1)C(=O)O)NC(=O)c1c(NCc2ccc(cc2)C(F)(F)F)sc2c1CCOC2
InChI	1/C25H23F3N2O4S/c1-14(16-4-6-17(7-5-16)24(32)33)30-22(31)21-19-10-11-34-13-20(19)35-23(21)29-12-15-2-8-18(9-3-15)25(26,27)28/h2-9,14,29H,10-13H2,1H3,(H,30,31)(H,32,33)/f/h30,32H
InChI_3D	1S/C25H23F3N2O4S/c1-14(16-4-6-17(7-5-16)24(32)33)30-22(31)21-19-10-11-34-13-20(19)35-23(21)29-12-15-2-8-18(9-3-15)25(26,27)28/h2-9,14,29H,10-13H2,1H3,(H,30,31)(H,32,33)/t14-/m0/s1
AuxInfo	1/1/N:22,5,6,3,4,1,2,7,8,19,21,23,20,24,12,13,9,14,11,15,10,17,16,18,25,32,33,34,26,27,28,29,31,30,35/E:(2,3)(4,5)(6,7)(8,9)(26,27,28)(32,33)/F:22,5,6,3,4,1,2,7,8,19,21,23,20,24,12,13,9,14,11,15,10,17,16,18,25,32,33,34,26,27,28,31,29,30,35/E:(2,3)(4,5)(6,7)(8,9)(26,27,28)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;;s10;s5d6;s3d4;s7d8;d11;d10;s10;s9;s11;s15;s19;;s12;s13s22;s14;s16s23;s17s24;d17;d18;s20s21;s18;s25;s25;s25;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s26;s27;s31;/rC:7.1251,.5875,0;7.6613,2.2376,0;6.1691,.8982,0;6.7053,2.5483,0;4.7834,-3.1002,0;6.2859,-2.2326,0;5.2861,-3.9707,0;6.7886,-3.1031,0;7.8664,1.2588,0;2.6938,.311,0;1.736,0,0;5.2859,-2.2355,0;5.9544,1.8801,0;6.2912,-3.9765,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;8.8174,.9498,0;.868,.5079,0;.868,-1.5037,0;;3.339,2.73,0;4.7859,-1.3695,0;4.2901,2.421,0;6.7913,-4.8425,0;4.2858,-.5035,0;3.981,1.4699,0;2.3337,2.0052,0;9.5606,1.6189,0;0,-1.0058,0;9.0253,-.0284,0;5.9253,-5.3426,0;7.6572,-4.3425,0;7.2913,-5.7085,0;2.6938,-1.3184,0;7.2298,.0986,0;8.0334,2.5716,0;5.7985,.5625,0;6.6028,3.0376,0;4.2834,-3.0995,0;6.5353,-1.7992,0;5.0348,-4.4029,0;7.2886,-3.1016,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;3.1845,2.2545,0;3.4935,3.2055,0;2.8635,2.8845,0;5.2188,-1.1195,0;4.3529,-1.6196,0;4.4446,2.8965,0;4.5358,-.0705,0;4.3156,1.0983,0;9.5008,-.1829,0;
Duplicates	CHEMBL5188328
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188328.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188328.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188328.sdf