CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107965 (8524)

Formula C₃₂H₄₂F₄N₄O₈

MW 686.71

InChIKey QZBGFQPYINAGJE-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 -493.61935

PM7_Total_Energy_ev -9467.56757

PM7_Electronic_Energy_ev -102486.54954

PM7_Dipole_Debye 9.04155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.924

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 588.27

PM7_COSMO_Volue_cubic_ang 820.65

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 9.924

PM7_Energy_Gap_ev 9.385

PM7_Global_Hardness_ev 4.6925

PM7_Global_Softness_ev 0.21310602024507191

PM7_Chemical_Potential_ev -5.2315

PM7_Electronigativity_ev 5.2315

PM7_Back_Donation_Energy_ev -1.173125

PM7_Electrophilicity_ev 2.9162058870538092

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

SMILES c1cc(cc(c1COC(C(=O)NC(C(=O)NC)C(C)C)C(C(C(C(=O)NC(C(=O)NC)C(C)C)OCc2ccc(cc2F)F)O)O)F)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)OCc1ccc(cc1F)F)O)O)OCc1ccc(cc1F)F

InChI 1/C32H42F4N4O8/c1-15(2)23(29(43)37-5)39-31(45)27(47-13-17-7-9-19(33)11-21(17)35)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-8-10-20(34)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(47-13-17-7-9-19(33)11-21(17)35)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-8-10-20(34)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;d2;;;s1;s2;s3d5;s4d6;s5d7;s6d8;;;;;;;;;;;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;-5.4477,6.5821,0;;-6.3153,7.0795,0;.8675,1.5027,0;-5.4565,8.5873,0;-.8675,1.5027,0;-4.5802,7.0898,0;.8675,.4975,0;-6.3241,8.0795,0;0,2.0104,0;-4.5802,8.095,0;-3.0948,-.102,0;.8847,6.838,0;-3.9674,2.1275,0;-1.4802,6.465,0;-5.3273,.0254,0;-5.6973,1.3904,0;-.3528,8.7004,0;-1.7178,8.3303,0;-2.2244,-1.5994,0;1.7463,8.3406,0;-1.735,2.0001,0;-3.7127,6.5924,0;-3.9623,.3955,0;.0172,7.3355,0;-3.47,2.995,0;-1.9777,5.5975,0;-4.8298,.8929,0;-.8503,7.8329,0;-2.9725,3.8625,0;-2.4751,4.73,0;-3.0919,-1.102,0;1.7493,7.3406,0;-3.4649,1.263,0;-.4802,6.468,0;-2.2303,.4006,0;.8877,5.838,0;-4.9674,2.1246,0;-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;1.7328,-.0038,0;-7.1937,8.5731,0;0,3.0104,0;-3.7171,8.6001,0;-1.3001,.2469,0;-5.4455,6.0821,0;0,-.5,0;-6.7468,6.827,0;1.3012,1.7514,0;-5.4609,9.0872,0;-5.761,.2742,0;-4.8935,-.2233,0;-5.576,-.4083,0;-5.946,.9566,0;-5.4486,1.8241,0;-6.1311,1.6391,0;-.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;-2.4731,-2.0331,0;-1.9757,-1.1656,0;-1.7906,-1.8481,0;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;-4.211,-.0383,0;.2659,7.7692,0;-3.9037,3.2437,0;-1.5439,5.3488,0;-4.5811,1.3267,0;-1.099,7.3992,0;-3.4063,4.1112,0;-2.0414,4.4813,0;-3.5241,-1.3532,0;2.183,7.0919,0;-2.9649,1.2645,0;-.2289,6.0357,0;-1.6728,3.6164,0;-3.7749,4.9762,0;

Duplicates CHEMBL107965

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107965.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107965.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107965.sdf

Formula	C₃₂H₄₂F₄N₄O₈
MW	686.71
InChIKey	QZBGFQPYINAGJE-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	-493.61935
PM7_Total_Energy_ev	-9467.56757
PM7_Electronic_Energy_ev	-102486.54954
PM7_Dipole_Debye	9.04155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.924
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	588.27
PM7_COSMO_Volue_cubic_ang	820.65
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	9.924
PM7_Energy_Gap_ev	9.385
PM7_Global_Hardness_ev	4.6925
PM7_Global_Softness_ev	0.21310602024507191
PM7_Chemical_Potential_ev	-5.2315
PM7_Electronigativity_ev	5.2315
PM7_Back_Donation_Energy_ev	-1.173125
PM7_Electrophilicity_ev	2.9162058870538092
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2,5-bis[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S})-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide
SMILES	c1cc(cc(c1COC(C(=O)NC(C(=O)NC)C(C)C)C(C(C(C(=O)NC(C(=O)NC)C(C)C)OCc2ccc(cc2F)F)O)O)F)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)OCc1ccc(cc1F)F)O)O)OCc1ccc(cc1F)F
InChI	1/C32H42F4N4O8/c1-15(2)23(29(43)37-5)39-31(45)27(47-13-17-7-9-19(33)11-21(17)35)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-8-10-20(34)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(47-13-17-7-9-19(33)11-21(17)35)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-8-10-20(34)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;d2;;;s1;s2;s3d5;s4d6;s5d7;s6d8;;;;;;;;;;;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;-5.4477,6.5821,0;;-6.3153,7.0795,0;.8675,1.5027,0;-5.4565,8.5873,0;-.8675,1.5027,0;-4.5802,7.0898,0;.8675,.4975,0;-6.3241,8.0795,0;0,2.0104,0;-4.5802,8.095,0;-3.0948,-.102,0;.8847,6.838,0;-3.9674,2.1275,0;-1.4802,6.465,0;-5.3273,.0254,0;-5.6973,1.3904,0;-.3528,8.7004,0;-1.7178,8.3303,0;-2.2244,-1.5994,0;1.7463,8.3406,0;-1.735,2.0001,0;-3.7127,6.5924,0;-3.9623,.3955,0;.0172,7.3355,0;-3.47,2.995,0;-1.9777,5.5975,0;-4.8298,.8929,0;-.8503,7.8329,0;-2.9725,3.8625,0;-2.4751,4.73,0;-3.0919,-1.102,0;1.7493,7.3406,0;-3.4649,1.263,0;-.4802,6.468,0;-2.2303,.4006,0;.8877,5.838,0;-4.9674,2.1246,0;-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;1.7328,-.0038,0;-7.1937,8.5731,0;0,3.0104,0;-3.7171,8.6001,0;-1.3001,.2469,0;-5.4455,6.0821,0;0,-.5,0;-6.7468,6.827,0;1.3012,1.7514,0;-5.4609,9.0872,0;-5.761,.2742,0;-4.8935,-.2233,0;-5.576,-.4083,0;-5.946,.9566,0;-5.4486,1.8241,0;-6.1311,1.6391,0;-.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;-2.4731,-2.0331,0;-1.9757,-1.1656,0;-1.7906,-1.8481,0;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;-4.211,-.0383,0;.2659,7.7692,0;-3.9037,3.2437,0;-1.5439,5.3488,0;-4.5811,1.3267,0;-1.099,7.3992,0;-3.4063,4.1112,0;-2.0414,4.4813,0;-3.5241,-1.3532,0;2.183,7.0919,0;-2.9649,1.2645,0;-.2289,6.0357,0;-1.6728,3.6164,0;-3.7749,4.9762,0;
Duplicates	CHEMBL107965
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107965.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107965.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107965.sdf