CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187584 (2529505)

Formula C₂₀H₁₈F₃N₃OS₂

MW 437.5

InChIKey AOMNRRDVZVMFDB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.89

logP 6.1146

PSA 98.77

MR 114.491

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.14812

PM7_Total_Energy_ev -5304.15517

PM7_Electronic_Energy_ev -39189.9397

PM7_Dipole_Debye 2.54478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 410.08

PM7_COSMO_Volue_cubic_ang 469.78

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 3.1753011903213215

OPENEYE_Name 4-(1,3-benzothiazol-2-ylsulfanyl)-~{N}-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

SMILES c1ccc(c(c1)C(F)(F)F)NC(=O)N2CCC(CC2)Sc3nc4ccccc4s3

Canonical_SMILES O=C(N1CCC(CC1)Sc1nc2c(s1)cccc2)Nc1ccccc1C(F)(F)F

InChI 1/C20H18F3N3OS2/c21-20(22,23)14-5-1-2-6-15(14)24-18(27)26-11-9-13(10-12-26)28-19-25-16-7-3-4-8-17(16)29-19/h1-8,13H,9-12H2,(H,24,27)/f/h24H

InChI_3D 1S/C20H18F3N3OS2/c21-20(22,23)14-5-1-2-6-15(14)24-18(27)26-11-9-13(10-12-26)28-19-25-16-7-3-4-8-17(16)29-19/h1-8,13H,9-12H2,(H,24,27)

AuxInfo 1/1/N:1,3,2,4,5,7,6,8,15,16,17,18,19,9,11,10,12,14,13,20,25,26,27,23,21,22,24,29,28/E:(9,10)(11,12)(21,22,23)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOFFFSSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s15;s16;s15s16;s9;s10d13;s14s17s18;s11s14;d14;s20;s20;s20;s12s13;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;/rC:10.9889,5.068,0;;10.8192,4.0825,0;0,1.0058,0;10.2241,5.7122,0;.868,-.4978,0;9.8749,3.7377,0;.868,1.5138,0;9.2799,5.3675,0;1.736,-.0012,0;9.1005,4.3784,0;1.736,1.0058,0;3.2858,.5023,0;7.9885,3.0505,0;5.3305,3.0035,0;5.9256,1.3737,0;6.2747,3.3482,0;6.8698,1.7185,0;5.1607,2.018,0;7.9414,6.4949,0;2.6938,-.3125,0;7.0492,2.7075,0;8.1611,4.0355,0;8.7552,2.4085,0;7.2972,5.7301,0;8.5857,7.2597,0;7.1766,7.1392,0;2.6938,1.3169,0;4.2858,.5024,0;11.4586,5.2395,0;-.4327,-.2506,0;11.203,3.762,0;-.4337,1.2545,0;10.3111,6.2046,0;.8677,-.9978,0;9.7901,3.2449,0;.868,2.0138,0;4.8305,3.002,0;5.2427,3.4957,0;6.1756,.9407,0;5.5423,1.0527,0;6.0234,3.7805,0;6.6561,3.6715,0;7.3698,1.717,0;6.9562,1.226,0;4.6905,2.188,0;7.7778,4.3565,0;

Duplicates CHEMBL5187584

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187584.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187584.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187584.sdf

Formula	C₂₀H₁₈F₃N₃OS₂
MW	437.5
InChIKey	AOMNRRDVZVMFDB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.89
logP	6.1146
PSA	98.77
MR	114.491
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.14812
PM7_Total_Energy_ev	-5304.15517
PM7_Electronic_Energy_ev	-39189.9397
PM7_Dipole_Debye	2.54478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	410.08
PM7_COSMO_Volue_cubic_ang	469.78
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	3.1753011903213215
OPENEYE_Name	4-(1,3-benzothiazol-2-ylsulfanyl)-~{N}-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILES	c1ccc(c(c1)C(F)(F)F)NC(=O)N2CCC(CC2)Sc3nc4ccccc4s3
Canonical_SMILES	O=C(N1CCC(CC1)Sc1nc2c(s1)cccc2)Nc1ccccc1C(F)(F)F
InChI	1/C20H18F3N3OS2/c21-20(22,23)14-5-1-2-6-15(14)24-18(27)26-11-9-13(10-12-26)28-19-25-16-7-3-4-8-17(16)29-19/h1-8,13H,9-12H2,(H,24,27)/f/h24H
InChI_3D	1S/C20H18F3N3OS2/c21-20(22,23)14-5-1-2-6-15(14)24-18(27)26-11-9-13(10-12-26)28-19-25-16-7-3-4-8-17(16)29-19/h1-8,13H,9-12H2,(H,24,27)
AuxInfo	1/1/N:1,3,2,4,5,7,6,8,15,16,17,18,19,9,11,10,12,14,13,20,25,26,27,23,21,22,24,29,28/E:(9,10)(11,12)(21,22,23)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOFFFSSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s15;s16;s15s16;s9;s10d13;s14s17s18;s11s14;d14;s20;s20;s20;s12s13;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;/rC:10.9889,5.068,0;;10.8192,4.0825,0;0,1.0058,0;10.2241,5.7122,0;.868,-.4978,0;9.8749,3.7377,0;.868,1.5138,0;9.2799,5.3675,0;1.736,-.0012,0;9.1005,4.3784,0;1.736,1.0058,0;3.2858,.5023,0;7.9885,3.0505,0;5.3305,3.0035,0;5.9256,1.3737,0;6.2747,3.3482,0;6.8698,1.7185,0;5.1607,2.018,0;7.9414,6.4949,0;2.6938,-.3125,0;7.0492,2.7075,0;8.1611,4.0355,0;8.7552,2.4085,0;7.2972,5.7301,0;8.5857,7.2597,0;7.1766,7.1392,0;2.6938,1.3169,0;4.2858,.5024,0;11.4586,5.2395,0;-.4327,-.2506,0;11.203,3.762,0;-.4337,1.2545,0;10.3111,6.2046,0;.8677,-.9978,0;9.7901,3.2449,0;.868,2.0138,0;4.8305,3.002,0;5.2427,3.4957,0;6.1756,.9407,0;5.5423,1.0527,0;6.0234,3.7805,0;6.6561,3.6715,0;7.3698,1.717,0;6.9562,1.226,0;4.6905,2.188,0;7.7778,4.3565,0;
Duplicates	CHEMBL5187584
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187584.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187584.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187584.sdf