CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198051_p0 (2540956)

Formula C₂₈H₃₈F₃N₅O₂S

MW 565.7

InChIKey VYIFTPPPAZOYTE-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.57

logP 6.4984

PSA 107.5

MR 149.99

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.81791

PM7_Total_Energy_ev -7047.31646

PM7_Electronic_Energy_ev -72173.84774

PM7_Dipole_Debye 11.44252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.277

PM7_LUMO_Energy_ev -1.486

PM7_COSMO_Area_square_ang 509.94

PM7_COSMO_Volue_cubic_ang 683.57

PM7_Electron_Affinity_ev 1.486

PM7_Ionization_Energy_ev 8.277

PM7_Energy_Gap_ev 6.791

PM7_Global_Hardness_ev 3.3955

PM7_Global_Softness_ev 0.2945074363127669

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -0.848875

PM7_Electrophilicity_ev 3.5089150714180533

OPENEYE_Name ~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-[2-(1-piperidyl)ethyl]propyl]-1-cyclopentyl-5-[2-(trifluoromethyl)-3-thienyl]pyrazole-3-carboxamide

SMILES c1csc(c1c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CCN5CCCCC5)C(F)(F)F

Canonical_SMILES O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ccsc1C(F)(F)F)CCN1CCCCC1

InChI 1/C28H38F3N5O2S/c29-28(30,31)26-22(12-16-39-26)24-18-23(34-36(24)21-9-2-3-10-21)27(38)33-20(11-15-35-13-4-1-5-14-35)17-25(37)32-19-7-6-8-19/h12,16,18-21H,1-11,13-15,17H2,(H,32,37)(H,33,38)/f/h32-33H

InChI_3D 1S/C28H38F3N5O2S/c29-28(30,31)26-22(12-16-39-26)24-18-23(34-36(24)21-9-2-3-10-21)27(38)33-20(11-15-35-13-4-1-5-14-35)17-25(37)32-19-7-6-8-19/h12,16,18-21H,1-11,13-15,17H2,(H,32,37)(H,33,38)/t20-/m0/s1

AuxInfo 1/1/N:12,10,11,14,15,13,18,19,16,17,25,1,20,21,26,3,24,2,23,27,22,4,6,5,9,7,8,28,36,37,38,33,32,29,31,30,35,34,39/E:(2,3)(4,5)(7,8)(9,10)(13,14)(29,30,31)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s4;s2;d4;s6;;;s10;;;s12;s12;s10;s11;s13;s13;s14;s15;s16s17;s18s19;s9;;s25;s24s25;s7;d6;s5s22s29;s20s21s26;s8s27;s9s23;d8;d9;s28;s28;s28;s3s7;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;/rC:6.4046,4.6529,0;3.0853,5.0657,0;6.9899,3.8422,0;5.452,4.3439,0;4.0379,5.3748,0;2.5,5.8764,0;5.4492,3.3423,0;1.5,5.8764,0;-2,5.0104,0;5.2919,9.0114,0;6.2716,8.803,0;;-5.25,3.1444,0;-.8675,.4975,0;.8675,.4975,0;4.7891,8.1454,0;6.3745,7.8039,0;-4.25,3.1444,0;-5.25,4.1444,0;-.8675,1.5027,0;.8675,1.5027,0;5.4584,7.4024,0;-4.25,4.1444,0;-1,5.0104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;4.6391,2.756,0;3.0856,6.6875,0;4.0407,6.3763,0;0,2.0104,0;1,5.0104,0;-2.5,4.1444,0;1,6.7425,0;-2.5,5.8764,0;5.2254,1.9459,0;4.0528,3.5661,0;3.829,2.1697,0;6.4044,3.0311,0;6.5599,5.1282,0;2.93,4.5904,0;7.4899,3.8422,0;5.4468,9.4868,0;4.8354,9.2156,0;6.7716,8.8023,0;6.3242,9.3002,0;.321,-.3833,0;-.321,-.3833,0;-5.75,3.1444,0;-5.25,2.6444,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.385,8.4399,0;4.4542,7.7741,0;6.5268,7.3276,0;6.8639,7.9062,0;-4.25,2.6444,0;-3.75,3.1444,0;-5.25,4.6444,0;-5.75,4.1444,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.7067,6.9684,0;-4.25,4.6444,0;-1,5.5104,0;-1,4.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;1.25,4.5774,0;-2.25,3.7114,0;

Duplicates CHEMBL5198051_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198051_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198051_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198051_p0.sdf

Formula	C₂₈H₃₈F₃N₅O₂S
MW	565.7
InChIKey	VYIFTPPPAZOYTE-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.57
logP	6.4984
PSA	107.5
MR	149.99
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.81791
PM7_Total_Energy_ev	-7047.31646
PM7_Electronic_Energy_ev	-72173.84774
PM7_Dipole_Debye	11.44252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.277
PM7_LUMO_Energy_ev	-1.486
PM7_COSMO_Area_square_ang	509.94
PM7_COSMO_Volue_cubic_ang	683.57
PM7_Electron_Affinity_ev	1.486
PM7_Ionization_Energy_ev	8.277
PM7_Energy_Gap_ev	6.791
PM7_Global_Hardness_ev	3.3955
PM7_Global_Softness_ev	0.2945074363127669
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-0.848875
PM7_Electrophilicity_ev	3.5089150714180533
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-[2-(1-piperidyl)ethyl]propyl]-1-cyclopentyl-5-[2-(trifluoromethyl)-3-thienyl]pyrazole-3-carboxamide
SMILES	c1csc(c1c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CCN5CCCCC5)C(F)(F)F
Canonical_SMILES	O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ccsc1C(F)(F)F)CCN1CCCCC1
InChI	1/C28H38F3N5O2S/c29-28(30,31)26-22(12-16-39-26)24-18-23(34-36(24)21-9-2-3-10-21)27(38)33-20(11-15-35-13-4-1-5-14-35)17-25(37)32-19-7-6-8-19/h12,16,18-21H,1-11,13-15,17H2,(H,32,37)(H,33,38)/f/h32-33H
InChI_3D	1S/C28H38F3N5O2S/c29-28(30,31)26-22(12-16-39-26)24-18-23(34-36(24)21-9-2-3-10-21)27(38)33-20(11-15-35-13-4-1-5-14-35)17-25(37)32-19-7-6-8-19/h12,16,18-21H,1-11,13-15,17H2,(H,32,37)(H,33,38)/t20-/m0/s1
AuxInfo	1/1/N:12,10,11,14,15,13,18,19,16,17,25,1,20,21,26,3,24,2,23,27,22,4,6,5,9,7,8,28,36,37,38,33,32,29,31,30,35,34,39/E:(2,3)(4,5)(7,8)(9,10)(13,14)(29,30,31)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s4;s2;d4;s6;;;s10;;;s12;s12;s10;s11;s13;s13;s14;s15;s16s17;s18s19;s9;;s25;s24s25;s7;d6;s5s22s29;s20s21s26;s8s27;s9s23;d8;d9;s28;s28;s28;s3s7;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;/rC:6.4046,4.6529,0;3.0853,5.0657,0;6.9899,3.8422,0;5.452,4.3439,0;4.0379,5.3748,0;2.5,5.8764,0;5.4492,3.3423,0;1.5,5.8764,0;-2,5.0104,0;5.2919,9.0114,0;6.2716,8.803,0;;-5.25,3.1444,0;-.8675,.4975,0;.8675,.4975,0;4.7891,8.1454,0;6.3745,7.8039,0;-4.25,3.1444,0;-5.25,4.1444,0;-.8675,1.5027,0;.8675,1.5027,0;5.4584,7.4024,0;-4.25,4.1444,0;-1,5.0104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;4.6391,2.756,0;3.0856,6.6875,0;4.0407,6.3763,0;0,2.0104,0;1,5.0104,0;-2.5,4.1444,0;1,6.7425,0;-2.5,5.8764,0;5.2254,1.9459,0;4.0528,3.5661,0;3.829,2.1697,0;6.4044,3.0311,0;6.5599,5.1282,0;2.93,4.5904,0;7.4899,3.8422,0;5.4468,9.4868,0;4.8354,9.2156,0;6.7716,8.8023,0;6.3242,9.3002,0;.321,-.3833,0;-.321,-.3833,0;-5.75,3.1444,0;-5.25,2.6444,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.385,8.4399,0;4.4542,7.7741,0;6.5268,7.3276,0;6.8639,7.9062,0;-4.25,2.6444,0;-3.75,3.1444,0;-5.25,4.6444,0;-5.75,4.1444,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.7067,6.9684,0;-4.25,4.6444,0;-1,5.5104,0;-1,4.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;1.25,4.5774,0;-2.25,3.7114,0;
Duplicates	CHEMBL5198051_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198051_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198051_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198051_p0.sdf