CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110241_s0 (11061)

Formula C₂₀H₃₂F₃N₃O₅

MW 451.49

InChIKey WVJZQOHMHCMBCP-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.1285

PSA 104.81

MR 111.019

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.86145

PM7_Total_Energy_ev -6323.23005

PM7_Electronic_Energy_ev -55093.3743

PM7_Dipole_Debye 4.12259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.613

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 431.09

PM7_COSMO_Volue_cubic_ang 543.39

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 9.613

PM7_Energy_Gap_ev 8.993

PM7_Global_Hardness_ev 4.4965

PM7_Global_Softness_ev 0.2223951962637607

PM7_Chemical_Potential_ev -5.1165

PM7_Electronigativity_ev 5.1165

PM7_Back_Donation_Energy_ev -1.124125

PM7_Electrophilicity_ev 2.9109943567218948

OPENEYE_Name isopropyl ~{N}-[(1~{S})-2-methyl-1-[(2~{S})-2-[[(1~{R})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]carbamate

SMILES C(=O)(C1CCCN1C(=O)C(C(C)C)NC(=O)OC(C)C)NC(C(=O)C(F)(F)F)C(C)C

Canonical_SMILES CC(OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)C(C)C)C

InChI 1/C20H32F3N3O5/c1-10(2)14(16(27)20(21,22)23)24-17(28)13-8-7-9-26(13)18(29)15(11(3)4)25-19(30)31-12(5)6/h10-15H,7-9H2,1-6H3,(H,24,28)(H,25,30)/f/h24-25H

InChI_3D 1S/C20H32F3N3O5/c1-10(2)14(16(27)20(21,22)23)24-17(28)13-8-7-9-26(13)18(29)15(11(3)4)25-19(30)31-12(5)6/h10-15H,7-9H2,1-6H3,(H,24,28)(H,25,30)/t13-,14+,15-/m0/s1

AuxInfo 1/1/N:9,10,11,12,13,14,5,6,7,17,18,19,8,15,16,2,1,3,4,20,29,30,31,22,23,21,25,24,26,27,28/E:(1,2)(3,4)(5,6)(21,22,23)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;;;;;;;s2;s3;s9s10s15;s11s12s16;s13s14;s2;s3s7s8;s1s15;s4s16;d1;d2;d3;d4;s4s19;s20;s20;s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s22;s23;/rC:2.2261,.5435,0;2.8334,-1.7724,0;.4993,2.5426,0;1.3619,4.776,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.5629,-.355,0;5.0674,-1.6762,0;2.7311,2.68,0;3.0951,4.0466,0;.4924,7.0067,0;2.226,6.0093,0;3.2418,-.8596,0;1.3645,3.0439,0;4.1546,-1.2679,0;2.2298,3.5452,0;1.3592,6.508,0;1.8387,-1.8752,0;.5008,1.5426,0;2.3289,-.4512,0;.8632,3.9092,0;3.0362,1.1299,0;3.4198,-2.5824,0;-.3675,3.0413,0;2.3619,4.7775,0;.8606,5.6412,0;1.7359,-.8805,0;1.9415,-2.8699,0;.844,-1.978,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;4.1065,-.1509,0;5.0194,-.5592,0;4.7671,.1014,0;4.8633,-2.1326,0;5.2716,-1.2198,0;5.5239,-1.8804,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;.7418,7.4401,0;.2431,6.5733,0;.0591,7.256,0;1.9767,5.5759,0;2.4754,6.4427,0;2.6594,5.76,0;3.4459,-.4031,0;1.6152,2.6113,0;3.9504,-1.7243,0;1.9791,3.9779,0;1.6086,6.9414,0;1.9239,-.7444,0;.3632,3.9084,0;

Duplicates CHEMBL110241_s0;CHEMBL321817

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110241_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110241_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110241_s0.sdf

Formula	C₂₀H₃₂F₃N₃O₅
MW	451.49
InChIKey	WVJZQOHMHCMBCP-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.1285
PSA	104.81
MR	111.019
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.86145
PM7_Total_Energy_ev	-6323.23005
PM7_Electronic_Energy_ev	-55093.3743
PM7_Dipole_Debye	4.12259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.613
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	431.09
PM7_COSMO_Volue_cubic_ang	543.39
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	9.613
PM7_Energy_Gap_ev	8.993
PM7_Global_Hardness_ev	4.4965
PM7_Global_Softness_ev	0.2223951962637607
PM7_Chemical_Potential_ev	-5.1165
PM7_Electronigativity_ev	5.1165
PM7_Back_Donation_Energy_ev	-1.124125
PM7_Electrophilicity_ev	2.9109943567218948
OPENEYE_Name	isopropyl ~{N}-[(1~{S})-2-methyl-1-[(2~{S})-2-[[(1~{R})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]carbamate
SMILES	C(=O)(C1CCCN1C(=O)C(C(C)C)NC(=O)OC(C)C)NC(C(=O)C(F)(F)F)C(C)C
Canonical_SMILES	CC(OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)C(C)C)C
InChI	1/C20H32F3N3O5/c1-10(2)14(16(27)20(21,22)23)24-17(28)13-8-7-9-26(13)18(29)15(11(3)4)25-19(30)31-12(5)6/h10-15H,7-9H2,1-6H3,(H,24,28)(H,25,30)/f/h24-25H
InChI_3D	1S/C20H32F3N3O5/c1-10(2)14(16(27)20(21,22)23)24-17(28)13-8-7-9-26(13)18(29)15(11(3)4)25-19(30)31-12(5)6/h10-15H,7-9H2,1-6H3,(H,24,28)(H,25,30)/t13-,14+,15-/m0/s1
AuxInfo	1/1/N:9,10,11,12,13,14,5,6,7,17,18,19,8,15,16,2,1,3,4,20,29,30,31,22,23,21,25,24,26,27,28/E:(1,2)(3,4)(5,6)(21,22,23)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;;;;;;;s2;s3;s9s10s15;s11s12s16;s13s14;s2;s3s7s8;s1s15;s4s16;d1;d2;d3;d4;s4s19;s20;s20;s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s22;s23;/rC:2.2261,.5435,0;2.8334,-1.7724,0;.4993,2.5426,0;1.3619,4.776,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.5629,-.355,0;5.0674,-1.6762,0;2.7311,2.68,0;3.0951,4.0466,0;.4924,7.0067,0;2.226,6.0093,0;3.2418,-.8596,0;1.3645,3.0439,0;4.1546,-1.2679,0;2.2298,3.5452,0;1.3592,6.508,0;1.8387,-1.8752,0;.5008,1.5426,0;2.3289,-.4512,0;.8632,3.9092,0;3.0362,1.1299,0;3.4198,-2.5824,0;-.3675,3.0413,0;2.3619,4.7775,0;.8606,5.6412,0;1.7359,-.8805,0;1.9415,-2.8699,0;.844,-1.978,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;4.1065,-.1509,0;5.0194,-.5592,0;4.7671,.1014,0;4.8633,-2.1326,0;5.2716,-1.2198,0;5.5239,-1.8804,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;.7418,7.4401,0;.2431,6.5733,0;.0591,7.256,0;1.9767,5.5759,0;2.4754,6.4427,0;2.6594,5.76,0;3.4459,-.4031,0;1.6152,2.6113,0;3.9504,-1.7243,0;1.9791,3.9779,0;1.6086,6.9414,0;1.9239,-.7444,0;.3632,3.9084,0;
Duplicates	CHEMBL110241_s0;CHEMBL321817
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110241_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110241_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110241_s0.sdf