CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199452 (2542415)

Formula C₂₆H₃₇F₃N₄O₆

MW 558.6

InChIKey PEYXLANBCVVLLN-MOEQYXSANA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 76

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.63

logP 3.3317

PSA 142.7

MR 136.224

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -420.09658

PM7_Total_Energy_ev -7608.86239

PM7_Electronic_Energy_ev -75049.15595

PM7_Dipole_Debye 3.55481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 506.21

PM7_COSMO_Volue_cubic_ang 697.65

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 9.212

PM7_Global_Hardness_ev 4.606

PM7_Global_Softness_ev 0.21710811984368214

PM7_Chemical_Potential_ev -5.13

PM7_Electronigativity_ev 5.13

PM7_Back_Donation_Energy_ev -1.1515

PM7_Electrophilicity_ev 2.8568063395570995

OPENEYE_Name (2~{S},3~{S})-2-acetamido-~{N}-[(1~{S},2~{R})-2-benzyloxy-1-[[(1~{S})-1-methyl-2-oxo-2-[[(1~{S})-3,3,3-trifluoro-1-methyl-2-oxo-propyl]amino]ethyl]carbamoyl]propyl]-3-methyl-pentanamide

SMILES c1ccc(cc1)COC(C)C(C(=O)NC(C(=O)NC(C(=O)C(F)(F)F)C)C)NC(=O)C(C(C)CC)NC(=O)C

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)C(F)(F)F)C)C)[C@H](OCc1ccccc1)C)NC(=O)C)C

InChI 1/C26H37F3N4O6/c1-7-14(2)20(32-18(6)34)24(37)33-21(17(5)39-13-19-11-9-8-10-12-19)25(38)31-16(4)23(36)30-15(3)22(35)26(27,28)29/h8-12,14-17,20-21H,7,13H2,1-6H3,(H,30,36)(H,31,38)(H,32,34)(H,33,37)/f/h30-33H

InChI_3D 1S/C26H37F3N4O6/c1-7-14(2)20(32-18(6)34)24(37)33-21(17(5)39-13-19-11-9-8-10-12-19)25(38)31-16(4)23(36)30-15(3)22(35)26(27,28)29/h8-12,14-17,20-21H,7,13H2,1-6H3,(H,30,36)(H,31,38)(H,32,34)(H,33,37)/t14-,15-,16-,17+,20-,21-/m0/s1

AuxInfo 1/1/N:13,16,14,15,17,12,19,1,2,3,4,5,18,24,20,21,25,8,6,22,23,7,9,10,11,26,37,38,39,27,29,28,30,32,31,33,34,35,36/E:(9,10)(11,12)(27,28,29)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;;;;;;s6;s13;s7s14;s9s15;s10;s11;s16s19s22;s17s23;s7;s9s20;s8s22;s11s21;s10s23;d7;d8;d9;d10;d11;s18s25;s26;s26;s26;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;7,5.0104,0;3.366,8.3764,0;4.5,4.1444,0;1.866,6.5104,0;2,5.0104,0;4.366,8.3764,0;1.866,10.5104,0;6,6.0104,0;3.5,3.1444,0;.866,8.5104,0;-1,5.0104,0;0,3.0104,0;1.866,9.5104,0;6,5.0104,0;3.5,4.1444,0;1.866,7.5104,0;1,5.0104,0;1.866,8.5104,0;0,5.0104,0;7.5,4.1444,0;5,5.0104,0;2.866,7.5104,0;2.5,4.1444,0;1,6.0104,0;7.5,5.8764,0;2.866,9.2425,0;5,3.2784,0;2.732,6.0104,0;2.5,5.8764,0;0,4.0104,0;6.634,3.6444,0;8.366,4.6444,0;8,3.2784,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.366,8.8764,0;4.366,7.8764,0;4.866,8.3764,0;1.366,10.5104,0;2.366,10.5104,0;1.866,11.0104,0;5.5,6.0104,0;6.5,6.0104,0;6,6.5104,0;4,3.1444,0;3,3.1444,0;3.5,2.6444,0;.866,8.0104,0;.366,8.5104,0;.866,9.0104,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;2.366,9.5104,0;1.366,9.5104,0;6,4.5104,0;3.5,4.6444,0;1.366,7.5104,0;1,4.5104,0;2.366,8.5104,0;0,5.5104,0;4.75,5.4434,0;3.116,7.0774,0;2.25,3.7114,0;.567,6.2604,0;

Duplicates CHEMBL5199452

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199452.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199452.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199452.sdf

Formula	C₂₆H₃₇F₃N₄O₆
MW	558.6
InChIKey	PEYXLANBCVVLLN-MOEQYXSANA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	76
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.63
logP	3.3317
PSA	142.7
MR	136.224
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-420.09658
PM7_Total_Energy_ev	-7608.86239
PM7_Electronic_Energy_ev	-75049.15595
PM7_Dipole_Debye	3.55481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	506.21
PM7_COSMO_Volue_cubic_ang	697.65
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	9.212
PM7_Global_Hardness_ev	4.606
PM7_Global_Softness_ev	0.21710811984368214
PM7_Chemical_Potential_ev	-5.13
PM7_Electronigativity_ev	5.13
PM7_Back_Donation_Energy_ev	-1.1515
PM7_Electrophilicity_ev	2.8568063395570995
OPENEYE_Name	(2~{S},3~{S})-2-acetamido-~{N}-[(1~{S},2~{R})-2-benzyloxy-1-[[(1~{S})-1-methyl-2-oxo-2-[[(1~{S})-3,3,3-trifluoro-1-methyl-2-oxo-propyl]amino]ethyl]carbamoyl]propyl]-3-methyl-pentanamide
SMILES	c1ccc(cc1)COC(C)C(C(=O)NC(C(=O)NC(C(=O)C(F)(F)F)C)C)NC(=O)C(C(C)CC)NC(=O)C
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)C(F)(F)F)C)C)[C@H](OCc1ccccc1)C)NC(=O)C)C
InChI	1/C26H37F3N4O6/c1-7-14(2)20(32-18(6)34)24(37)33-21(17(5)39-13-19-11-9-8-10-12-19)25(38)31-16(4)23(36)30-15(3)22(35)26(27,28)29/h8-12,14-17,20-21H,7,13H2,1-6H3,(H,30,36)(H,31,38)(H,32,34)(H,33,37)/f/h30-33H
InChI_3D	1S/C26H37F3N4O6/c1-7-14(2)20(32-18(6)34)24(37)33-21(17(5)39-13-19-11-9-8-10-12-19)25(38)31-16(4)23(36)30-15(3)22(35)26(27,28)29/h8-12,14-17,20-21H,7,13H2,1-6H3,(H,30,36)(H,31,38)(H,32,34)(H,33,37)/t14-,15-,16-,17+,20-,21-/m0/s1
AuxInfo	1/1/N:13,16,14,15,17,12,19,1,2,3,4,5,18,24,20,21,25,8,6,22,23,7,9,10,11,26,37,38,39,27,29,28,30,32,31,33,34,35,36/E:(9,10)(11,12)(27,28,29)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;;;;;;s6;s13;s7s14;s9s15;s10;s11;s16s19s22;s17s23;s7;s9s20;s8s22;s11s21;s10s23;d7;d8;d9;d10;d11;s18s25;s26;s26;s26;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;7,5.0104,0;3.366,8.3764,0;4.5,4.1444,0;1.866,6.5104,0;2,5.0104,0;4.366,8.3764,0;1.866,10.5104,0;6,6.0104,0;3.5,3.1444,0;.866,8.5104,0;-1,5.0104,0;0,3.0104,0;1.866,9.5104,0;6,5.0104,0;3.5,4.1444,0;1.866,7.5104,0;1,5.0104,0;1.866,8.5104,0;0,5.0104,0;7.5,4.1444,0;5,5.0104,0;2.866,7.5104,0;2.5,4.1444,0;1,6.0104,0;7.5,5.8764,0;2.866,9.2425,0;5,3.2784,0;2.732,6.0104,0;2.5,5.8764,0;0,4.0104,0;6.634,3.6444,0;8.366,4.6444,0;8,3.2784,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.366,8.8764,0;4.366,7.8764,0;4.866,8.3764,0;1.366,10.5104,0;2.366,10.5104,0;1.866,11.0104,0;5.5,6.0104,0;6.5,6.0104,0;6,6.5104,0;4,3.1444,0;3,3.1444,0;3.5,2.6444,0;.866,8.0104,0;.366,8.5104,0;.866,9.0104,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;2.366,9.5104,0;1.366,9.5104,0;6,4.5104,0;3.5,4.6444,0;1.366,7.5104,0;1,4.5104,0;2.366,8.5104,0;0,5.5104,0;4.75,5.4434,0;3.116,7.0774,0;2.25,3.7114,0;.567,6.2604,0;
Duplicates	CHEMBL5199452
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199452.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199452.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199452.sdf