CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111720 (12797)

Formula C₂₅H₂₈BrF₃N₂O₄

MW 557.41

InChIKey HNRLJKSYVDQMAQ-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.42

logP 5.1633

PSA 87.66

MR 127.511

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.30785

PM7_Total_Energy_ev -6622.07957

PM7_Electronic_Energy_ev -55396.84891

PM7_Dipole_Debye 3.19411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 509.78

PM7_COSMO_Volue_cubic_ang 589.68

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -5.3255

PM7_Electronigativity_ev 5.3255

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 3.506113271108913

OPENEYE_Name ~{N}-[(1~{S},2~{S})-1-[(4-bromophenyl)methoxymethyl]-4-(cyclohexylamino)-2-hydroxy-4-oxo-butyl]-2,4,6-trifluoro-benzamide

SMILES c1cc(ccc1COCC(C(CC(=O)NC2CCCCC2)O)NC(=O)c3c(cc(cc3F)F)F)Br

Canonical_SMILES O=C(C[C@@H]([C@@H](NC(=O)c1c(F)cc(cc1F)F)COCc1ccc(cc1)Br)O)NC1CCCCC1

InChI 1/C25H28BrF3N2O4/c26-16-8-6-15(7-9-16)13-35-14-21(22(32)12-23(33)30-18-4-2-1-3-5-18)31-25(34)24-19(28)10-17(27)11-20(24)29/h6-11,18,21-22,32H,1-5,12-14H2,(H,30,33)(H,31,34)/f/h30-31H

InChI_3D 1S/C25H28BrF3N2O4/c26-16-8-6-15(7-9-16)13-35-14-21(22(32)12-23(33)30-18-4-2-1-3-5-18)31-25(34)24-19(28)10-17(27)11-20(24)29/h6-11,18,21-22,32H,1-5,12-14H2,(H,30,33)(H,31,34)/t21-,22-/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,1,2,3,4,5,6,22,21,23,8,12,9,20,10,11,24,25,14,7,13,35,32,33,34,27,26,30,29,28,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(19,20)(28,29)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;s7;;;s15;s15;s16;s17;s18s19;s8;s14;;s23;s22s24;s13s24;s14s20;d13;d14;s25;s21s23;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.0001,-2.2619,0;4.0051,-3.997,0;2.5,-3.134,0;;4.5051,-3.125,0;3,-2.262,0;3,-4.0059,0;0,2.0104,0;1.5,-3.134,0;0,-7,0;2.1613,-10.7875,0;2.5042,-9.8481,0;1.1773,-10.966,0;1.8566,-9.0794,0;.5297,-10.1972,0;.866,-9.25,0;0,-1,0;0,-6,0;0,-3,0;0,-4,0;0,-5,0;1,-4,0;.866,-7.5,0;1,-2.2679,0;-.866,-7.5,0;-1,-5,0;0,-2,0;5.5051,-3.1206,0;2.4987,-1.3967,0;2.5026,-4.8734,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2488,-1.8282,0;4.2577,-4.4286,0;2.1628,-11.2875,0;2.6538,-10.8738,0;2.9372,-10.0981,0;2.8252,-9.4648,0;.7451,-11.2172,0;1.3502,-11.4351,0;2.2896,-8.8294,0;1.6865,-8.6092,0;.0952,-9.9498,0;.2098,-10.5815,0;.3733,-9.1651,0;.5,-1,0;-.5,-1,0;-.5,-6,0;.5,-6,0;-.5,-3,0;.5,-3,0;-.5,-4,0;.5,-5,0;1.25,-4.433,0;1.299,-7.25,0;-1.25,-5.433,0;

Duplicates CHEMBL111720

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111720.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111720.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111720.sdf

Formula	C₂₅H₂₈BrF₃N₂O₄
MW	557.41
InChIKey	HNRLJKSYVDQMAQ-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.42
logP	5.1633
PSA	87.66
MR	127.511
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.30785
PM7_Total_Energy_ev	-6622.07957
PM7_Electronic_Energy_ev	-55396.84891
PM7_Dipole_Debye	3.19411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	509.78
PM7_COSMO_Volue_cubic_ang	589.68
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-5.3255
PM7_Electronigativity_ev	5.3255
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	3.506113271108913
OPENEYE_Name	~{N}-[(1~{S},2~{S})-1-[(4-bromophenyl)methoxymethyl]-4-(cyclohexylamino)-2-hydroxy-4-oxo-butyl]-2,4,6-trifluoro-benzamide
SMILES	c1cc(ccc1COCC(C(CC(=O)NC2CCCCC2)O)NC(=O)c3c(cc(cc3F)F)F)Br
Canonical_SMILES	O=C(C[C@@H]([C@@H](NC(=O)c1c(F)cc(cc1F)F)COCc1ccc(cc1)Br)O)NC1CCCCC1
InChI	1/C25H28BrF3N2O4/c26-16-8-6-15(7-9-16)13-35-14-21(22(32)12-23(33)30-18-4-2-1-3-5-18)31-25(34)24-19(28)10-17(27)11-20(24)29/h6-11,18,21-22,32H,1-5,12-14H2,(H,30,33)(H,31,34)/f/h30-31H
InChI_3D	1S/C25H28BrF3N2O4/c26-16-8-6-15(7-9-16)13-35-14-21(22(32)12-23(33)30-18-4-2-1-3-5-18)31-25(34)24-19(28)10-17(27)11-20(24)29/h6-11,18,21-22,32H,1-5,12-14H2,(H,30,33)(H,31,34)/t21-,22-/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,1,2,3,4,5,6,22,21,23,8,12,9,20,10,11,24,25,14,7,13,35,32,33,34,27,26,30,29,28,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(19,20)(28,29)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;s7;;;s15;s15;s16;s17;s18s19;s8;s14;;s23;s22s24;s13s24;s14s20;d13;d14;s25;s21s23;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.0001,-2.2619,0;4.0051,-3.997,0;2.5,-3.134,0;;4.5051,-3.125,0;3,-2.262,0;3,-4.0059,0;0,2.0104,0;1.5,-3.134,0;0,-7,0;2.1613,-10.7875,0;2.5042,-9.8481,0;1.1773,-10.966,0;1.8566,-9.0794,0;.5297,-10.1972,0;.866,-9.25,0;0,-1,0;0,-6,0;0,-3,0;0,-4,0;0,-5,0;1,-4,0;.866,-7.5,0;1,-2.2679,0;-.866,-7.5,0;-1,-5,0;0,-2,0;5.5051,-3.1206,0;2.4987,-1.3967,0;2.5026,-4.8734,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2488,-1.8282,0;4.2577,-4.4286,0;2.1628,-11.2875,0;2.6538,-10.8738,0;2.9372,-10.0981,0;2.8252,-9.4648,0;.7451,-11.2172,0;1.3502,-11.4351,0;2.2896,-8.8294,0;1.6865,-8.6092,0;.0952,-9.9498,0;.2098,-10.5815,0;.3733,-9.1651,0;.5,-1,0;-.5,-1,0;-.5,-6,0;.5,-6,0;-.5,-3,0;.5,-3,0;-.5,-4,0;.5,-5,0;1.25,-4.433,0;1.299,-7.25,0;-1.25,-5.433,0;
Duplicates	CHEMBL111720
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111720.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111720.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111720.sdf