CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105138 (5340)

Formula C₃₂H₄₂F₄N₄O₈

MW 686.71

InChIKey SPTXJZHACPMACC-YOOLIYLNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 48

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 3.47

logP 2.7726

PSA 175.32

MR 163.56

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -491.28251

PM7_Total_Energy_ev -9467.43656

PM7_Electronic_Energy_ev -104773.87883

PM7_Dipole_Debye 9.23044

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.653

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 581.63

PM7_COSMO_Volue_cubic_ang 828.57

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 9.653

PM7_Energy_Gap_ev 9.004

PM7_Global_Hardness_ev 4.502

PM7_Global_Softness_ev 0.22212350066637052

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -1.1255

PM7_Electrophilicity_ev 2.946779320302088

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-2,5-bis[(2,6-difluorophenyl)methoxy]-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S})-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide

SMILES c1cc(c(c(c1)F)COC(C(=O)NC(C(=O)NC)C(C)C)C(C(C(C(=O)NC(C(=O)NC)C(C)C)OCc2c(cccc2F)F)O)O)F

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)OCc1c(F)cccc1F)O)O)OCc1c(F)cccc1F

InChI 1/C32H42F4N4O8/c1-15(2)23(29(43)37-5)39-31(45)27(47-13-17-19(33)9-7-10-20(17)34)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-21(35)11-8-12-22(18)36/h7-12,15-16,23-28,41-42H,13-14H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/f/h37-40H

InChI_3D 1S/C32H42F4N4O8/c1-15(2)23(29(43)37-5)39-31(45)27(47-13-17-19(33)9-7-10-20(17)34)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-21(35)11-8-12-22(18)36/h7-12,15-16,23-28,41-42H,13-14H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/t23-,24-,25+,26+,27+,28+/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,22,1,2,3,4,5,6,23,24,29,30,7,8,9,10,11,12,25,26,31,32,27,28,13,14,15,16,45,46,47,48,33,34,35,36,41,42,37,38,39,40,43,44/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)(47,48)/gE:(1,2)(3,4)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;s5d8;d6s8;;;;;;;;;;;s7;s8;s13;s14;s15;s16;s17s18s25;s19s20s26;s27;s28s31;s13s21;s14s22;s15s25;s16s26;d13;d14;d15;d16;s31;s32;s23s27;s24s28;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;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;6.9658,8.4681,0;;-.8675,1.5027,0;6.0983,8.9656,0;6.9658,7.4629,0;.8675,1.5027,0;5.2308,7.4629,0;.8675,.4975,0;0,2.0104,0;5.2308,8.4681,0;6.0983,6.9552,0;5.248,1.1327,0;1.5009,8.206,0;4.6181,2.5006,0;2.1308,6.8381,0;7.4804,1.2601,0;7.8505,2.6251,0;-.7315,8.0786,0;-1.1016,6.7137,0;6.1096,-.3698,0;.6393,9.7085,0;2.3856,2.3732,0;4.3633,6.9655,0;6.1155,1.6302,0;.6334,7.7085,0;4.1206,3.3681,0;2.6283,5.9706,0;6.983,2.1276,0;-.2341,7.2111,0;3.6232,4.2356,0;3.1257,5.1031,0;5.245,.1327,0;1.5039,9.206,0;5.6181,2.4977,0;1.1308,6.841,0;4.3835,1.6353,0;2.3654,7.7034,0;4.1155,1.6361,0;2.6334,7.7026,0;2.7557,3.7382,0;3.9932,5.6005,0;3.2531,2.8707,0;3.4958,6.468,0;1.7328,-.0038,0;0,3.0104,0;4.3655,8.9694,0;6.0983,5.9552,0;-1.3001,.2469,0;7.3984,8.7188,0;0,-.5,0;-1.3012,1.7514,0;6.0983,9.4656,0;7.3995,7.2142,0;7.9142,1.5088,0;7.0467,1.0114,0;7.7292,.8264,0;8.0992,2.1913,0;7.6018,3.0588,0;8.2842,2.8738,0;-.2978,8.3273,0;-1.1653,7.8299,0;-.9803,8.5123,0;-1.3503,7.1474,0;-.8529,6.2799,0;-1.5353,6.4649,0;5.8583,-.8021,0;6.3609,.0624,0;6.5419,-.6211,0;.8906,10.1408,0;.388,9.2763,0;.207,9.9598,0;2.1369,2.807,0;2.6343,1.9395,0;4.612,6.5317,0;4.1146,7.3992,0;6.3642,1.1964,0;.3847,8.1423,0;4.5544,3.6168,0;2.1945,5.7219,0;6.7343,2.5614,0;.0146,6.7774,0;4.0569,4.4843,0;2.692,4.8544,0;4.8113,-.116,0;1.9376,9.4547,0;5.8693,2.9299,0;.8796,6.4088,0;2.3234,3.9894,0;4.4255,5.3493,0;

Duplicates CHEMBL105138

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105138.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105138.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105138.sdf

Formula	C₃₂H₄₂F₄N₄O₈
MW	686.71
InChIKey	SPTXJZHACPMACC-YOOLIYLNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	48
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	3.47
logP	2.7726
PSA	175.32
MR	163.56
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-491.28251
PM7_Total_Energy_ev	-9467.43656
PM7_Electronic_Energy_ev	-104773.87883
PM7_Dipole_Debye	9.23044
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.653
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	581.63
PM7_COSMO_Volue_cubic_ang	828.57
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	9.653
PM7_Energy_Gap_ev	9.004
PM7_Global_Hardness_ev	4.502
PM7_Global_Softness_ev	0.22212350066637052
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-1.1255
PM7_Electrophilicity_ev	2.946779320302088
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2,5-bis[(2,6-difluorophenyl)methoxy]-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S})-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide
SMILES	c1cc(c(c(c1)F)COC(C(=O)NC(C(=O)NC)C(C)C)C(C(C(C(=O)NC(C(=O)NC)C(C)C)OCc2c(cccc2F)F)O)O)F
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)OCc1c(F)cccc1F)O)O)OCc1c(F)cccc1F
InChI	1/C32H42F4N4O8/c1-15(2)23(29(43)37-5)39-31(45)27(47-13-17-19(33)9-7-10-20(17)34)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-21(35)11-8-12-22(18)36/h7-12,15-16,23-28,41-42H,13-14H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/f/h37-40H
InChI_3D	1S/C32H42F4N4O8/c1-15(2)23(29(43)37-5)39-31(45)27(47-13-17-19(33)9-7-10-20(17)34)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-21(35)11-8-12-22(18)36/h7-12,15-16,23-28,41-42H,13-14H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/t23-,24-,25+,26+,27+,28+/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,22,1,2,3,4,5,6,23,24,29,30,7,8,9,10,11,12,25,26,31,32,27,28,13,14,15,16,45,46,47,48,33,34,35,36,41,42,37,38,39,40,43,44/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)(47,48)/gE:(1,2)(3,4)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;s5d8;d6s8;;;;;;;;;;;s7;s8;s13;s14;s15;s16;s17s18s25;s19s20s26;s27;s28s31;s13s21;s14s22;s15s25;s16s26;d13;d14;d15;d16;s31;s32;s23s27;s24s28;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;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;6.9658,8.4681,0;;-.8675,1.5027,0;6.0983,8.9656,0;6.9658,7.4629,0;.8675,1.5027,0;5.2308,7.4629,0;.8675,.4975,0;0,2.0104,0;5.2308,8.4681,0;6.0983,6.9552,0;5.248,1.1327,0;1.5009,8.206,0;4.6181,2.5006,0;2.1308,6.8381,0;7.4804,1.2601,0;7.8505,2.6251,0;-.7315,8.0786,0;-1.1016,6.7137,0;6.1096,-.3698,0;.6393,9.7085,0;2.3856,2.3732,0;4.3633,6.9655,0;6.1155,1.6302,0;.6334,7.7085,0;4.1206,3.3681,0;2.6283,5.9706,0;6.983,2.1276,0;-.2341,7.2111,0;3.6232,4.2356,0;3.1257,5.1031,0;5.245,.1327,0;1.5039,9.206,0;5.6181,2.4977,0;1.1308,6.841,0;4.3835,1.6353,0;2.3654,7.7034,0;4.1155,1.6361,0;2.6334,7.7026,0;2.7557,3.7382,0;3.9932,5.6005,0;3.2531,2.8707,0;3.4958,6.468,0;1.7328,-.0038,0;0,3.0104,0;4.3655,8.9694,0;6.0983,5.9552,0;-1.3001,.2469,0;7.3984,8.7188,0;0,-.5,0;-1.3012,1.7514,0;6.0983,9.4656,0;7.3995,7.2142,0;7.9142,1.5088,0;7.0467,1.0114,0;7.7292,.8264,0;8.0992,2.1913,0;7.6018,3.0588,0;8.2842,2.8738,0;-.2978,8.3273,0;-1.1653,7.8299,0;-.9803,8.5123,0;-1.3503,7.1474,0;-.8529,6.2799,0;-1.5353,6.4649,0;5.8583,-.8021,0;6.3609,.0624,0;6.5419,-.6211,0;.8906,10.1408,0;.388,9.2763,0;.207,9.9598,0;2.1369,2.807,0;2.6343,1.9395,0;4.612,6.5317,0;4.1146,7.3992,0;6.3642,1.1964,0;.3847,8.1423,0;4.5544,3.6168,0;2.1945,5.7219,0;6.7343,2.5614,0;.0146,6.7774,0;4.0569,4.4843,0;2.692,4.8544,0;4.8113,-.116,0;1.9376,9.4547,0;5.8693,2.9299,0;.8796,6.4088,0;2.3234,3.9894,0;4.4255,5.3493,0;
Duplicates	CHEMBL105138
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105138.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105138.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105138.sdf