CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190756 (2533014)

Formula C₂₄H₂₈F₃N₅O₄

MW 507.52

InChIKey FCDZYLKQOXGNEL-XUATVXSENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.43

logP 4.24628

PSA 136.11

MR 128.022

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.35405

PM7_Total_Energy_ev -6836.54872

PM7_Electronic_Energy_ev -62306.95394

PM7_Dipole_Debye 5.28257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 458.89

PM7_COSMO_Volue_cubic_ang 577.64

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -5.1165

PM7_Electronigativity_ev 5.1165

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 3.327643606203127

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S})-1-cyano-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]carbamoyl]-3-methyl-butyl]-4-(trifluoromethoxy)-1~{H}-indole-2-carboxamide

SMILES C(#N)C(CC1C(=O)NCCC1)NC(=O)C(CC(C)C)NC(=O)c2cc3c([nH]2)cccc3OC(F)(F)F

Canonical_SMILES N#C[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c2c(c1)c(ccc2)OC(F)(F)F)CC(C)C)C[C@@H]1CCCNC1=O

InChI 1/C24H28F3N5O4/c1-13(2)9-18(22(34)30-15(12-28)10-14-5-4-8-29-21(14)33)32-23(35)19-11-16-17(31-19)6-3-7-20(16)36-24(25,26)27/h3,6-7,11,13-15,18,31H,4-5,8-10H2,1-2H3,(H,29,33)(H,30,34)(H,32,35)/f/h29-30,32H

InChI_3D 1S/C24H28F3N5O4/c1-13(2)9-18(22(34)30-15(12-28)10-14-5-4-8-29-21(14)33)32-23(35)19-11-16-17(31-19)6-3-7-20(16)36-24(25,26)27/h3,6-7,11,13-15,18,31H,4-5,8-10H2,1-2H3,(H,29,33)(H,30,34)(H,32,35)/t14-,15-,18-/m0/s1

AuxInfo 1/1/N:17,18,2,13,14,3,4,15,20,19,5,1,23,16,21,6,7,22,9,8,10,12,11,24,34,35,36,25,27,29,26,28,30,32,31,33/E:(1,2)(25,26,27)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s3d6;d4s6;d5;;s9;;;s13;s13;s10s14;;;s16;;s1s19;s12s20;s17s18s20;;t1;s7s9;s10s15;s11s22;s12s21;d10;d11;d12;s8s24;s24;s24;s24;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s27;s28;s29;/rC:8.2857,1.5026,0;0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;10.8623,-.4874,0;4.2858,.5024,0;6.7859,-.3635,0;12.7448,.2032,0;11.9762,.843,0;12.5712,-.7869,0;11.0358,.5028,0;4.786,-2.3636,0;5.786,-3.3636,0;9.2858,.5026,0;5.7859,-1.3636,0;8.2858,.5026,0;5.7859,-.3636,0;5.786,-2.3636,0;.0008,-2.7473,0;8.2857,2.5026,0;2.6938,1.3169,0;11.6291,-1.1372,0;4.7859,-.3636,0;7.2858,.5025,0;9.9219,-.8276,0;4.7857,1.3684,0;7.2859,-1.2295,0;.8671,-2.2478,0;-.4987,-1.8811,0;.5004,-3.6136,0;-.8655,-3.2469,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;13.2149,.0332,0;12.9935,.637,0;12.3585,1.1652,0;11.7261,1.276,0;12.6605,-1.2789,0;13.0712,-.7854,0;10.9494,.9952,0;4.786,-2.8636,0;4.7859,-1.8636,0;4.286,-2.3637,0;6.286,-3.3636,0;5.286,-3.3636,0;5.7861,-3.8636,0;9.2858,.0026,0;9.2858,1.0026,0;5.2859,-1.3636,0;6.2859,-1.3636,0;8.2858,.0026,0;5.7858,.1364,0;6.286,-2.3636,0;2.8483,1.7924,0;11.5428,-1.6297,0;4.5359,-.7967,0;7.0358,.9355,0;

Duplicates CHEMBL5190756

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190756.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190756.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190756.sdf

Formula	C₂₄H₂₈F₃N₅O₄
MW	507.52
InChIKey	FCDZYLKQOXGNEL-XUATVXSENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.43
logP	4.24628
PSA	136.11
MR	128.022
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.35405
PM7_Total_Energy_ev	-6836.54872
PM7_Electronic_Energy_ev	-62306.95394
PM7_Dipole_Debye	5.28257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	458.89
PM7_COSMO_Volue_cubic_ang	577.64
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-5.1165
PM7_Electronigativity_ev	5.1165
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	3.327643606203127
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S})-1-cyano-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]carbamoyl]-3-methyl-butyl]-4-(trifluoromethoxy)-1~{H}-indole-2-carboxamide
SMILES	C(#N)C(CC1C(=O)NCCC1)NC(=O)C(CC(C)C)NC(=O)c2cc3c([nH]2)cccc3OC(F)(F)F
Canonical_SMILES	N#C[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c2c(c1)c(ccc2)OC(F)(F)F)CC(C)C)C[C@@H]1CCCNC1=O
InChI	1/C24H28F3N5O4/c1-13(2)9-18(22(34)30-15(12-28)10-14-5-4-8-29-21(14)33)32-23(35)19-11-16-17(31-19)6-3-7-20(16)36-24(25,26)27/h3,6-7,11,13-15,18,31H,4-5,8-10H2,1-2H3,(H,29,33)(H,30,34)(H,32,35)/f/h29-30,32H
InChI_3D	1S/C24H28F3N5O4/c1-13(2)9-18(22(34)30-15(12-28)10-14-5-4-8-29-21(14)33)32-23(35)19-11-16-17(31-19)6-3-7-20(16)36-24(25,26)27/h3,6-7,11,13-15,18,31H,4-5,8-10H2,1-2H3,(H,29,33)(H,30,34)(H,32,35)/t14-,15-,18-/m0/s1
AuxInfo	1/1/N:17,18,2,13,14,3,4,15,20,19,5,1,23,16,21,6,7,22,9,8,10,12,11,24,34,35,36,25,27,29,26,28,30,32,31,33/E:(1,2)(25,26,27)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s3d6;d4s6;d5;;s9;;;s13;s13;s10s14;;;s16;;s1s19;s12s20;s17s18s20;;t1;s7s9;s10s15;s11s22;s12s21;d10;d11;d12;s8s24;s24;s24;s24;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s27;s28;s29;/rC:8.2857,1.5026,0;0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;10.8623,-.4874,0;4.2858,.5024,0;6.7859,-.3635,0;12.7448,.2032,0;11.9762,.843,0;12.5712,-.7869,0;11.0358,.5028,0;4.786,-2.3636,0;5.786,-3.3636,0;9.2858,.5026,0;5.7859,-1.3636,0;8.2858,.5026,0;5.7859,-.3636,0;5.786,-2.3636,0;.0008,-2.7473,0;8.2857,2.5026,0;2.6938,1.3169,0;11.6291,-1.1372,0;4.7859,-.3636,0;7.2858,.5025,0;9.9219,-.8276,0;4.7857,1.3684,0;7.2859,-1.2295,0;.8671,-2.2478,0;-.4987,-1.8811,0;.5004,-3.6136,0;-.8655,-3.2469,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;13.2149,.0332,0;12.9935,.637,0;12.3585,1.1652,0;11.7261,1.276,0;12.6605,-1.2789,0;13.0712,-.7854,0;10.9494,.9952,0;4.786,-2.8636,0;4.7859,-1.8636,0;4.286,-2.3637,0;6.286,-3.3636,0;5.286,-3.3636,0;5.7861,-3.8636,0;9.2858,.0026,0;9.2858,1.0026,0;5.2859,-1.3636,0;6.2859,-1.3636,0;8.2858,.0026,0;5.7858,.1364,0;6.286,-2.3636,0;2.8483,1.7924,0;11.5428,-1.6297,0;4.5359,-.7967,0;7.0358,.9355,0;
Duplicates	CHEMBL5190756
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190756.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190756.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190756.sdf