CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102228 (2384)

Formula C₃₂H₄₄F₂N₄O₈

MW 650.72

InChIKey WQFIXFLIBHKDSR-OBHYMBMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 91

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 3.2

logP 2.4944

PSA 175.32

MR 163.644

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -412.21755

PM7_Total_Energy_ev -8563.60899

PM7_Electronic_Energy_ev -97098.71908

PM7_Dipole_Debye 7.85338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.836

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 554.06

PM7_COSMO_Volue_cubic_ang 813.42

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 9.836

PM7_Energy_Gap_ev 9.367

PM7_Global_Hardness_ev 4.6835

PM7_Global_Softness_ev 0.2135155332550443

PM7_Chemical_Potential_ev -5.1525

PM7_Electronigativity_ev 5.1525

PM7_Back_Donation_Energy_ev -1.170875

PM7_Electrophilicity_ev 2.834232545105156

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-2,5-bis[(3-fluorophenyl)methoxy]-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S})-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide

SMILES c1cc(cc(c1)F)COC(C(=O)NC(C(=O)NC)C(C)C)C(C(C(C(=O)NC(C(=O)NC)C(C)C)OCc2cccc(c2)F)O)O

Canonical_SMILES CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NC)C(C)C)OCc1cccc(c1)F)O)O)OCc1cccc(c1)F

InChI 1/C32H44F2N4O8/c1-17(2)23(29(41)35-5)37-31(43)27(45-15-19-9-7-11-21(33)13-19)25(39)26(40)28(46-16-20-10-8-12-22(34)14-20)32(44)38-24(18(3)4)30(42)36-6/h7-14,17-18,23-28,39-40H,15-16H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/f/h35-38H

InChI_3D 1S/C32H44F2N4O8/c1-17(2)23(29(41)35-5)37-31(43)27(45-15-19-9-7-11-21(33)13-19)25(39)26(40)28(46-16-20-10-8-12-22(34)14-20)32(44)38-24(18(3)4)30(42)36-6/h7-14,17-18,23-28,39-40H,15-16H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t23-,24-,25+,26+,27+,28+/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,22,1,2,3,4,5,6,7,8,23,24,29,30,9,10,11,12,25,26,31,32,27,28,13,14,15,16,45,46,33,34,35,36,41,42,37,38,39,40,43,44/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)/gE:(1,2)(3,4)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;;;;;;;;;;s9;s10;s13;s14;s15;s16;s17s18s25;s19s20s26;s27;s28s31;s13s21;s14s22;s15s25;s16s26;d13;d14;d15;d16;s31;s32;s23s27;s24s28;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s41;s42;/rC:-.8675,.4975,0;9.2981,.0859,0;;8.4306,.5834,0;-.8675,1.5027,0;9.2981,-.9193,0;.8675,1.5027,0;7.5631,-.9193,0;.8675,.4975,0;7.5631,.0859,0;0,2.0104,0;8.4306,-1.427,0;4.4594,-3.7398,0;4.6056,4.6882,0;2.9621,-1.8716,0;5.4684,2.4549,0;5.4623,-1.7412,0;6.4609,-2.7427,0;6.8375,4.551,0;7.2015,3.1845,0;3.5912,-5.2385,0;2.8736,4.6907,0;1.7328,-.0038,0;6.6978,.5871,0;4.4609,-2.7398,0;5.4709,4.187,0;3.4634,-1.0063,0;4.9672,1.5896,0;5.4609,-2.7412,0;6.3362,3.6857,0;3.9647,-.141,0;4.4659,.7243,0;3.5927,-4.2385,0;3.7389,4.1895,0;3.4609,-2.7383,0;4.9697,3.3217,0;5.3247,-4.241,0;4.6071,5.6882,0;1.9621,-1.8701,0;6.4684,2.4535,0;3.0994,.3603,0;5.3312,.2231,0;2.5981,-.505,0;5.8325,1.0884,0;0,3.0104,0;8.4306,-2.427,0;-1.3001,.2469,0;9.7307,.3365,0;0,-.5,0;8.4306,1.0834,0;-1.3012,1.7514,0;9.7318,-1.1681,0;1.3012,1.7514,0;7.1293,-1.1681,0;4.9623,-1.7405,0;5.9623,-1.7419,0;5.4631,-1.2412,0;6.4616,-2.2427,0;6.4602,-3.2427,0;6.9609,-2.7434,0;6.4048,4.8017,0;7.2701,4.3004,0;7.0881,4.9837,0;7.4522,3.6171,0;6.9509,2.7518,0;7.6342,2.9338,0;3.0912,-5.2378,0;3.5905,-5.7385,0;4.0912,-5.2392,0;2.623,4.2581,0;3.1242,5.1234,0;2.4409,4.9414,0;1.4822,-.4364,0;1.9834,.4289,0;6.4471,.1545,0;6.9484,1.0198,0;4.4616,-2.2398,0;5.7216,4.6196,0;3.896,-1.2569,0;4.5345,1.8403,0;5.4602,-3.2412,0;6.0856,3.2531,0;4.3973,-.3916,0;4.0333,.975,0;3.16,-3.9879,0;3.7382,3.6895,0;3.2103,-3.171,0;4.4697,3.3224,0;3.1001,.8603,0;5.3305,-.2769,0;

Duplicates CHEMBL102228

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102228.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102228.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102228.sdf

Formula	C₃₂H₄₄F₂N₄O₈
MW	650.72
InChIKey	WQFIXFLIBHKDSR-OBHYMBMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	91
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	3.2
logP	2.4944
PSA	175.32
MR	163.644
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-412.21755
PM7_Total_Energy_ev	-8563.60899
PM7_Electronic_Energy_ev	-97098.71908
PM7_Dipole_Debye	7.85338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.836
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	554.06
PM7_COSMO_Volue_cubic_ang	813.42
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	9.836
PM7_Energy_Gap_ev	9.367
PM7_Global_Hardness_ev	4.6835
PM7_Global_Softness_ev	0.2135155332550443
PM7_Chemical_Potential_ev	-5.1525
PM7_Electronigativity_ev	5.1525
PM7_Back_Donation_Energy_ev	-1.170875
PM7_Electrophilicity_ev	2.834232545105156
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2,5-bis[(3-fluorophenyl)methoxy]-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S})-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide
SMILES	c1cc(cc(c1)F)COC(C(=O)NC(C(=O)NC)C(C)C)C(C(C(C(=O)NC(C(=O)NC)C(C)C)OCc2cccc(c2)F)O)O
Canonical_SMILES	CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NC)C(C)C)OCc1cccc(c1)F)O)O)OCc1cccc(c1)F
InChI	1/C32H44F2N4O8/c1-17(2)23(29(41)35-5)37-31(43)27(45-15-19-9-7-11-21(33)13-19)25(39)26(40)28(46-16-20-10-8-12-22(34)14-20)32(44)38-24(18(3)4)30(42)36-6/h7-14,17-18,23-28,39-40H,15-16H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/f/h35-38H
InChI_3D	1S/C32H44F2N4O8/c1-17(2)23(29(41)35-5)37-31(43)27(45-15-19-9-7-11-21(33)13-19)25(39)26(40)28(46-16-20-10-8-12-22(34)14-20)32(44)38-24(18(3)4)30(42)36-6/h7-14,17-18,23-28,39-40H,15-16H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t23-,24-,25+,26+,27+,28+/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,22,1,2,3,4,5,6,7,8,23,24,29,30,9,10,11,12,25,26,31,32,27,28,13,14,15,16,45,46,33,34,35,36,41,42,37,38,39,40,43,44/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)/gE:(1,2)(3,4)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;;;;;;;;;;s9;s10;s13;s14;s15;s16;s17s18s25;s19s20s26;s27;s28s31;s13s21;s14s22;s15s25;s16s26;d13;d14;d15;d16;s31;s32;s23s27;s24s28;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s41;s42;/rC:-.8675,.4975,0;9.2981,.0859,0;;8.4306,.5834,0;-.8675,1.5027,0;9.2981,-.9193,0;.8675,1.5027,0;7.5631,-.9193,0;.8675,.4975,0;7.5631,.0859,0;0,2.0104,0;8.4306,-1.427,0;4.4594,-3.7398,0;4.6056,4.6882,0;2.9621,-1.8716,0;5.4684,2.4549,0;5.4623,-1.7412,0;6.4609,-2.7427,0;6.8375,4.551,0;7.2015,3.1845,0;3.5912,-5.2385,0;2.8736,4.6907,0;1.7328,-.0038,0;6.6978,.5871,0;4.4609,-2.7398,0;5.4709,4.187,0;3.4634,-1.0063,0;4.9672,1.5896,0;5.4609,-2.7412,0;6.3362,3.6857,0;3.9647,-.141,0;4.4659,.7243,0;3.5927,-4.2385,0;3.7389,4.1895,0;3.4609,-2.7383,0;4.9697,3.3217,0;5.3247,-4.241,0;4.6071,5.6882,0;1.9621,-1.8701,0;6.4684,2.4535,0;3.0994,.3603,0;5.3312,.2231,0;2.5981,-.505,0;5.8325,1.0884,0;0,3.0104,0;8.4306,-2.427,0;-1.3001,.2469,0;9.7307,.3365,0;0,-.5,0;8.4306,1.0834,0;-1.3012,1.7514,0;9.7318,-1.1681,0;1.3012,1.7514,0;7.1293,-1.1681,0;4.9623,-1.7405,0;5.9623,-1.7419,0;5.4631,-1.2412,0;6.4616,-2.2427,0;6.4602,-3.2427,0;6.9609,-2.7434,0;6.4048,4.8017,0;7.2701,4.3004,0;7.0881,4.9837,0;7.4522,3.6171,0;6.9509,2.7518,0;7.6342,2.9338,0;3.0912,-5.2378,0;3.5905,-5.7385,0;4.0912,-5.2392,0;2.623,4.2581,0;3.1242,5.1234,0;2.4409,4.9414,0;1.4822,-.4364,0;1.9834,.4289,0;6.4471,.1545,0;6.9484,1.0198,0;4.4616,-2.2398,0;5.7216,4.6196,0;3.896,-1.2569,0;4.5345,1.8403,0;5.4602,-3.2412,0;6.0856,3.2531,0;4.3973,-.3916,0;4.0333,.975,0;3.16,-3.9879,0;3.7382,3.6895,0;3.2103,-3.171,0;4.4697,3.3224,0;3.1001,.8603,0;5.3305,-.2769,0;
Duplicates	CHEMBL102228
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102228.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102228.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102228.sdf