CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104324 (4486)

Formula C₃₂H₄₂F₄N₄O₈

MW 686.71

InChIKey JCRRNSCPFUQUFN-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 -492.28818

PM7_Total_Energy_ev -9467.50598

PM7_Electronic_Energy_ev -103012.10799

PM7_Dipole_Debye 10.43869

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.891

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 590.32

PM7_COSMO_Volue_cubic_ang 818.72

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 9.891

PM7_Energy_Gap_ev 9.257

PM7_Global_Hardness_ev 4.6285

PM7_Global_Softness_ev 0.21605271686291455

PM7_Chemical_Potential_ev -5.2625

PM7_Electronigativity_ev 5.2625

PM7_Back_Donation_Energy_ev -1.157125

PM7_Electrophilicity_ev 2.9916718429296747

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

SMILES c1cc(c(cc1F)COC(C(=O)NC(C(=O)NC)C(C)C)C(C(C(C(=O)NC(C(=O)NC)C(C)C)OCc2cc(ccc2F)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)OCc1cc(F)ccc1F)O)O)OCc1cc(F)ccc1F

InChI 1/C32H42F4N4O8/c1-15(2)23(29(43)37-5)39-31(45)27(47-13-17-11-19(33)7-9-21(17)35)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-12-20(34)8-10-22(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(47-13-17-11-19(33)7-9-21(17)35)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-12-20(34)8-10-22(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;d2;;;s5;s6;s1d5;s2d6;s3d7;s4d8;;;;;;;;;;;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;6.3152,8.095,0;-.8675,1.5027,0;6.3152,7.0898,0;.8675,.4975,0;4.5802,8.095,0;.8675,1.5027,0;4.5802,7.0898,0;;5.4477,8.5925,0;0,2.0104,0;5.4477,6.5821,0;4.5974,.7596,0;-.8847,6.838,0;3.9674,2.1275,0;1.4802,6.465,0;6.8298,.887,0;7.1999,2.252,0;.3528,8.7004,0;1.7178,8.3303,0;5.459,-.7429,0;-1.7463,8.3406,0;1.735,2.0001,0;3.7127,6.5924,0;5.4649,1.2571,0;-.0172,7.3355,0;3.47,2.995,0;1.9777,5.5975,0;6.3324,1.7545,0;.8503,7.8329,0;2.9725,3.8625,0;2.4751,4.73,0;4.5944,-.2404,0;-1.7493,7.3406,0;4.9674,2.1246,0;.4802,6.468,0;3.7328,1.2622,0;-.8877,5.838,0;3.4649,1.263,0;1.9828,7.3296,0;2.1051,3.3651,0;3.3426,5.2275,0;2.6025,2.4976,0;2.8452,6.095,0;0,-1,0;5.4477,9.5925,0;0,3.0104,0;5.4477,5.5821,0;-1.3001,.2469,0;6.7478,8.3457,0;-1.3012,1.7514,0;6.7489,6.8411,0;1.3001,.2469,0;4.1475,8.3457,0;6.3961,.6383,0;7.2636,1.1357,0;7.0785,.4533,0;7.4486,1.8182,0;6.9511,2.6857,0;7.6336,2.5007,0;.7866,8.9491,0;-.0809,8.4517,0;.1041,9.1342,0;1.4691,8.7641,0;2.1515,8.5791,0;1.9665,7.8966,0;5.2077,-1.1752,0;5.7102,-.3106,0;5.8912,-.9942,0;-2.2463,8.342,0;-1.2463,8.3391,0;-1.7448,8.8406,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9614,6.1587,0;3.4639,7.0262,0;5.7136,.8233,0;-.2659,7.7692,0;3.9037,3.2437,0;1.5439,5.3488,0;6.0836,2.1883,0;1.099,7.3992,0;3.4063,4.1112,0;2.0414,4.4813,0;4.1607,-.4891,0;-2.183,7.0919,0;5.2187,2.5569,0;.2289,6.0357,0;1.6728,3.6164,0;3.7749,4.9762,0;

Duplicates CHEMBL104324

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104324.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104324.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104324.sdf

Formula	C₃₂H₄₂F₄N₄O₈
MW	686.71
InChIKey	JCRRNSCPFUQUFN-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	-492.28818
PM7_Total_Energy_ev	-9467.50598
PM7_Electronic_Energy_ev	-103012.10799
PM7_Dipole_Debye	10.43869
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.891
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	590.32
PM7_COSMO_Volue_cubic_ang	818.72
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	9.891
PM7_Energy_Gap_ev	9.257
PM7_Global_Hardness_ev	4.6285
PM7_Global_Softness_ev	0.21605271686291455
PM7_Chemical_Potential_ev	-5.2625
PM7_Electronigativity_ev	5.2625
PM7_Back_Donation_Energy_ev	-1.157125
PM7_Electrophilicity_ev	2.9916718429296747
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2,5-bis[(2,5-difluorophenyl)methoxy]-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S})-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide
SMILES	c1cc(c(cc1F)COC(C(=O)NC(C(=O)NC)C(C)C)C(C(C(C(=O)NC(C(=O)NC)C(C)C)OCc2cc(ccc2F)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)OCc1cc(F)ccc1F)O)O)OCc1cc(F)ccc1F
InChI	1/C32H42F4N4O8/c1-15(2)23(29(43)37-5)39-31(45)27(47-13-17-11-19(33)7-9-21(17)35)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-12-20(34)8-10-22(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(47-13-17-11-19(33)7-9-21(17)35)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-12-20(34)8-10-22(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;d2;;;s5;s6;s1d5;s2d6;s3d7;s4d8;;;;;;;;;;;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;6.3152,8.095,0;-.8675,1.5027,0;6.3152,7.0898,0;.8675,.4975,0;4.5802,8.095,0;.8675,1.5027,0;4.5802,7.0898,0;;5.4477,8.5925,0;0,2.0104,0;5.4477,6.5821,0;4.5974,.7596,0;-.8847,6.838,0;3.9674,2.1275,0;1.4802,6.465,0;6.8298,.887,0;7.1999,2.252,0;.3528,8.7004,0;1.7178,8.3303,0;5.459,-.7429,0;-1.7463,8.3406,0;1.735,2.0001,0;3.7127,6.5924,0;5.4649,1.2571,0;-.0172,7.3355,0;3.47,2.995,0;1.9777,5.5975,0;6.3324,1.7545,0;.8503,7.8329,0;2.9725,3.8625,0;2.4751,4.73,0;4.5944,-.2404,0;-1.7493,7.3406,0;4.9674,2.1246,0;.4802,6.468,0;3.7328,1.2622,0;-.8877,5.838,0;3.4649,1.263,0;1.9828,7.3296,0;2.1051,3.3651,0;3.3426,5.2275,0;2.6025,2.4976,0;2.8452,6.095,0;0,-1,0;5.4477,9.5925,0;0,3.0104,0;5.4477,5.5821,0;-1.3001,.2469,0;6.7478,8.3457,0;-1.3012,1.7514,0;6.7489,6.8411,0;1.3001,.2469,0;4.1475,8.3457,0;6.3961,.6383,0;7.2636,1.1357,0;7.0785,.4533,0;7.4486,1.8182,0;6.9511,2.6857,0;7.6336,2.5007,0;.7866,8.9491,0;-.0809,8.4517,0;.1041,9.1342,0;1.4691,8.7641,0;2.1515,8.5791,0;1.9665,7.8966,0;5.2077,-1.1752,0;5.7102,-.3106,0;5.8912,-.9942,0;-2.2463,8.342,0;-1.2463,8.3391,0;-1.7448,8.8406,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9614,6.1587,0;3.4639,7.0262,0;5.7136,.8233,0;-.2659,7.7692,0;3.9037,3.2437,0;1.5439,5.3488,0;6.0836,2.1883,0;1.099,7.3992,0;3.4063,4.1112,0;2.0414,4.4813,0;4.1607,-.4891,0;-2.183,7.0919,0;5.2187,2.5569,0;.2289,6.0357,0;1.6728,3.6164,0;3.7749,4.9762,0;
Duplicates	CHEMBL104324
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104324.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104324.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104324.sdf