CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191358 (2533672)

Formula C₂₁H₁₉F₃N₄O₄S

MW 480.47

InChIKey ZZFYALNZOQZXOM-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 5.274

PSA 113.78

MR 115.969

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.50232

PM7_Total_Energy_ev -6334.26326

PM7_Electronic_Energy_ev -46794.28166

PM7_Dipole_Debye 7.29117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.691

PM7_LUMO_Energy_ev -1.72

PM7_COSMO_Area_square_ang 445.15

PM7_COSMO_Volue_cubic_ang 505.43

PM7_Electron_Affinity_ev 1.72

PM7_Ionization_Energy_ev 9.691

PM7_Energy_Gap_ev 7.971

PM7_Global_Hardness_ev 3.9855

PM7_Global_Softness_ev 0.25090954710826746

PM7_Chemical_Potential_ev -5.7055

PM7_Electronigativity_ev 5.7055

PM7_Back_Donation_Energy_ev -0.996375

PM7_Electrophilicity_ev 4.0838954020825495

OPENEYE_Name 4-(1-piperidylsulfonyl)-~{N}-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide

SMILES c1cc(ccc1c2nnc(o2)NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCCC4)C(F)(F)F

Canonical_SMILES O=C(c1ccc(cc1)S(=O)(=O)N1CCCCC1)Nc1nnc(o1)c1ccc(cc1)C(F)(F)F

InChI 1/C21H19F3N4O4S/c22-21(23,24)16-8-4-15(5-9-16)19-26-27-20(32-19)25-18(29)14-6-10-17(11-7-14)33(30,31)28-12-2-1-3-13-28/h4-11H,1-3,12-13H2,(H,25,27,29)/f/h25H

InChI_3D 1S/C21H19F3N4O4S/c22-21(23,24)16-8-4-15(5-9-16)19-26-27-20(32-19)25-18(29)14-6-10-17(11-7-14)33(30,31)28-12-2-1-3-13-28/h4-11H,1-3,12-13H2,(H,25,27,29)

AuxInfo 1/1/N:16,17,18,1,2,3,4,5,6,7,8,19,20,10,9,11,12,15,13,14,21,30,31,32,25,22,23,24,26,27,28,29,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23,24)(30,31)/F:m/E:m/CRV:33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s10;;s16;s16;s17;s18;s11;d13;d14s22;s19s20;s14s15;d15;;;s13s14;s21;s21;s21;s12s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:-2.9467,10.766,0;-1.5412,11.7833,0;.8675,5.5233,0;-.8675,5.5233,0;-3.5361,11.5803,0;-2.1306,12.5975,0;.8675,4.5181,0;-.8675,4.5181,0;-1.9523,10.8716,0;0,6.0208,0;-3.131,12.5002,0;0,4.0104,0;-1.3659,10.0615,0;-.866,8.5208,0;0,7.0208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7173,13.3103,0;-.3644,10.0587,0;-.0553,9.1061,0;0,2.0104,0;-.866,7.5208,0;.866,7.5208,0;1,3.0104,0;-1,3.0104,0;-1.6771,9.1064,0;-4.5274,12.724,0;-2.9072,13.8966,0;-4.3036,14.1204,0;0,3.0104,0;-3.1502,10.3093,0;-1.0438,11.8339,0;1.3001,5.7739,0;-1.3002,5.7739,0;-4.0333,11.5275,0;-1.925,13.0533,0;1.3012,4.2694,0;-1.3012,4.2694,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.299,7.2708,0;

Duplicates CHEMBL5191358

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191358.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191358.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191358.sdf

Formula	C₂₁H₁₉F₃N₄O₄S
MW	480.47
InChIKey	ZZFYALNZOQZXOM-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	5.274
PSA	113.78
MR	115.969
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.50232
PM7_Total_Energy_ev	-6334.26326
PM7_Electronic_Energy_ev	-46794.28166
PM7_Dipole_Debye	7.29117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.691
PM7_LUMO_Energy_ev	-1.72
PM7_COSMO_Area_square_ang	445.15
PM7_COSMO_Volue_cubic_ang	505.43
PM7_Electron_Affinity_ev	1.72
PM7_Ionization_Energy_ev	9.691
PM7_Energy_Gap_ev	7.971
PM7_Global_Hardness_ev	3.9855
PM7_Global_Softness_ev	0.25090954710826746
PM7_Chemical_Potential_ev	-5.7055
PM7_Electronigativity_ev	5.7055
PM7_Back_Donation_Energy_ev	-0.996375
PM7_Electrophilicity_ev	4.0838954020825495
OPENEYE_Name	4-(1-piperidylsulfonyl)-~{N}-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILES	c1cc(ccc1c2nnc(o2)NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCCC4)C(F)(F)F
Canonical_SMILES	O=C(c1ccc(cc1)S(=O)(=O)N1CCCCC1)Nc1nnc(o1)c1ccc(cc1)C(F)(F)F
InChI	1/C21H19F3N4O4S/c22-21(23,24)16-8-4-15(5-9-16)19-26-27-20(32-19)25-18(29)14-6-10-17(11-7-14)33(30,31)28-12-2-1-3-13-28/h4-11H,1-3,12-13H2,(H,25,27,29)/f/h25H
InChI_3D	1S/C21H19F3N4O4S/c22-21(23,24)16-8-4-15(5-9-16)19-26-27-20(32-19)25-18(29)14-6-10-17(11-7-14)33(30,31)28-12-2-1-3-13-28/h4-11H,1-3,12-13H2,(H,25,27,29)
AuxInfo	1/1/N:16,17,18,1,2,3,4,5,6,7,8,19,20,10,9,11,12,15,13,14,21,30,31,32,25,22,23,24,26,27,28,29,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23,24)(30,31)/F:m/E:m/CRV:33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s10;;s16;s16;s17;s18;s11;d13;d14s22;s19s20;s14s15;d15;;;s13s14;s21;s21;s21;s12s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:-2.9467,10.766,0;-1.5412,11.7833,0;.8675,5.5233,0;-.8675,5.5233,0;-3.5361,11.5803,0;-2.1306,12.5975,0;.8675,4.5181,0;-.8675,4.5181,0;-1.9523,10.8716,0;0,6.0208,0;-3.131,12.5002,0;0,4.0104,0;-1.3659,10.0615,0;-.866,8.5208,0;0,7.0208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7173,13.3103,0;-.3644,10.0587,0;-.0553,9.1061,0;0,2.0104,0;-.866,7.5208,0;.866,7.5208,0;1,3.0104,0;-1,3.0104,0;-1.6771,9.1064,0;-4.5274,12.724,0;-2.9072,13.8966,0;-4.3036,14.1204,0;0,3.0104,0;-3.1502,10.3093,0;-1.0438,11.8339,0;1.3001,5.7739,0;-1.3002,5.7739,0;-4.0333,11.5275,0;-1.925,13.0533,0;1.3012,4.2694,0;-1.3012,4.2694,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.299,7.2708,0;
Duplicates	CHEMBL5191358
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191358.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191358.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191358.sdf