CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103927 (4044)

Formula C₃₂H₄₂F₄N₄O₈

MW 686.71

InChIKey KDYPVPWYOGIVQF-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 -499.59999

PM7_Total_Energy_ev -9467.88168

PM7_Electronic_Energy_ev -101427.3276

PM7_Dipole_Debye 6.28862

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.065

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 612.6

PM7_COSMO_Volue_cubic_ang 828.42

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 10.065

PM7_Energy_Gap_ev 9.434

PM7_Global_Hardness_ev 4.717

PM7_Global_Softness_ev 0.21199915200339198

PM7_Chemical_Potential_ev -5.348

PM7_Electronigativity_ev 5.348

PM7_Back_Donation_Energy_ev -1.17925

PM7_Electrophilicity_ev 3.0317048971804113

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

SMILES c1c(cc(cc1F)F)COC(C(=O)NC(C(=O)NC)C(C)C)C(C(C(C(=O)NC(C(=O)NC)C(C)C)OCc2cc(cc(c2)F)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)OCc1cc(F)cc(c1)F)O)O)OCc1cc(F)cc(c1)F

InChI 1/C32H42F4N4O8/c1-15(2)23(29(43)37-5)39-31(45)27(47-13-17-7-19(33)11-20(34)8-17)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-9-21(35)12-22(36)10-18/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(47-13-17-7-19(33)11-20(34)8-17)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-9-21(35)12-22(36)10-18/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:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;;;;;;;;;;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:;-.8675,1.5027,0;-5.423,-4.6084,0;-4.5555,-6.1111,0;.8675,1.5027,0;-6.2905,-6.1111,0;-.8675,.4975,0;-4.5555,-5.1059,0;.8675,.4975,0;0,2.0104,0;-6.2905,-5.1059,0;-5.423,-6.6188,0;-6.3312,.2216,0;.9082,-4.8301,0;-3.9647,-.141,0;-1.4584,-4.4675,0;-5.1019,2.0894,0;-6.4684,2.4535,0;-.3212,-6.6979,0;1.0454,-7.0619,0;-8.0633,.2191,0;1.772,-3.3288,0;-1.7328,-.0038,0;-3.6902,-4.6047,0;-5.4659,.7229,0;.0429,-5.3313,0;-3.4634,-1.0063,0;-1.9596,-3.6022,0;-5.9672,1.5882,0;.5441,-6.1966,0;-2.9621,-1.8716,0;-2.4609,-2.7369,0;-7.198,.7204,0;.9067,-3.8301,0;-4.9647,-.1424,0;-.4584,-4.466,0;-6.3298,-.7784,0;1.7749,-5.3288,0;-3.4659,.7258,0;-1.9571,-5.3342,0;-2.0968,-1.3703,0;-3.3262,-3.2381,0;-2.5981,-.505,0;-2.8249,-4.1034,0;1.7328,-.0038,0;0,3.0104,0;-7.1558,-4.6047,0;-5.423,-7.6188,0;0,-.5,0;-1.3012,1.7514,0;-5.423,-4.1084,0;-4.1218,-6.3599,0;1.3012,1.7514,0;-6.7243,-6.3599,0;-4.8512,1.6568,0;-5.3525,2.5221,0;-4.6692,2.3401,0;-6.0358,2.7041,0;-6.9011,2.2028,0;-6.719,2.8861,0;-.5718,-6.2652,0;-.0705,-7.1305,0;-.7538,-6.9485,0;.6127,-7.3125,0;1.478,-6.8113,0;1.296,-7.4946,0;-8.3139,.6518,0;-7.8126,-.2135,0;-8.4959,-.0315,0;2.0227,-3.7615,0;1.5214,-2.8962,0;2.2047,-3.0782,0;-1.4822,-.4364,0;-1.9834,.4289,0;-3.9409,-4.172,0;-3.4396,-5.0373,0;-5.0333,.9735,0;-.3898,-5.5819,0;-3.896,-1.2569,0;-1.527,-3.3515,0;-6.3998,1.3375,0;.9768,-5.946,0;-3.3948,-2.1222,0;-2.0282,-2.4862,0;-7.1987,1.2204,0;.4734,-3.5807,0;-5.214,-.5758,0;-.209,-4.0326,0;-1.6635,-1.6197,0;-3.7596,-2.9888,0;

Duplicates CHEMBL103927

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103927.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103927.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103927.sdf

Formula	C₃₂H₄₂F₄N₄O₈
MW	686.71
InChIKey	KDYPVPWYOGIVQF-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	-499.59999
PM7_Total_Energy_ev	-9467.88168
PM7_Electronic_Energy_ev	-101427.3276
PM7_Dipole_Debye	6.28862
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.065
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	612.6
PM7_COSMO_Volue_cubic_ang	828.42
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	10.065
PM7_Energy_Gap_ev	9.434
PM7_Global_Hardness_ev	4.717
PM7_Global_Softness_ev	0.21199915200339198
PM7_Chemical_Potential_ev	-5.348
PM7_Electronigativity_ev	5.348
PM7_Back_Donation_Energy_ev	-1.17925
PM7_Electrophilicity_ev	3.0317048971804113
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2,5-bis[(3,5-difluorophenyl)methoxy]-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S})-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide
SMILES	c1c(cc(cc1F)F)COC(C(=O)NC(C(=O)NC)C(C)C)C(C(C(C(=O)NC(C(=O)NC)C(C)C)OCc2cc(cc(c2)F)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)OCc1cc(F)cc(c1)F)O)O)OCc1cc(F)cc(c1)F
InChI	1/C32H42F4N4O8/c1-15(2)23(29(43)37-5)39-31(45)27(47-13-17-7-19(33)11-20(34)8-17)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-9-21(35)12-22(36)10-18/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(47-13-17-7-19(33)11-20(34)8-17)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-9-21(35)12-22(36)10-18/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:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;;;;;;;;;;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:;-.8675,1.5027,0;-5.423,-4.6084,0;-4.5555,-6.1111,0;.8675,1.5027,0;-6.2905,-6.1111,0;-.8675,.4975,0;-4.5555,-5.1059,0;.8675,.4975,0;0,2.0104,0;-6.2905,-5.1059,0;-5.423,-6.6188,0;-6.3312,.2216,0;.9082,-4.8301,0;-3.9647,-.141,0;-1.4584,-4.4675,0;-5.1019,2.0894,0;-6.4684,2.4535,0;-.3212,-6.6979,0;1.0454,-7.0619,0;-8.0633,.2191,0;1.772,-3.3288,0;-1.7328,-.0038,0;-3.6902,-4.6047,0;-5.4659,.7229,0;.0429,-5.3313,0;-3.4634,-1.0063,0;-1.9596,-3.6022,0;-5.9672,1.5882,0;.5441,-6.1966,0;-2.9621,-1.8716,0;-2.4609,-2.7369,0;-7.198,.7204,0;.9067,-3.8301,0;-4.9647,-.1424,0;-.4584,-4.466,0;-6.3298,-.7784,0;1.7749,-5.3288,0;-3.4659,.7258,0;-1.9571,-5.3342,0;-2.0968,-1.3703,0;-3.3262,-3.2381,0;-2.5981,-.505,0;-2.8249,-4.1034,0;1.7328,-.0038,0;0,3.0104,0;-7.1558,-4.6047,0;-5.423,-7.6188,0;0,-.5,0;-1.3012,1.7514,0;-5.423,-4.1084,0;-4.1218,-6.3599,0;1.3012,1.7514,0;-6.7243,-6.3599,0;-4.8512,1.6568,0;-5.3525,2.5221,0;-4.6692,2.3401,0;-6.0358,2.7041,0;-6.9011,2.2028,0;-6.719,2.8861,0;-.5718,-6.2652,0;-.0705,-7.1305,0;-.7538,-6.9485,0;.6127,-7.3125,0;1.478,-6.8113,0;1.296,-7.4946,0;-8.3139,.6518,0;-7.8126,-.2135,0;-8.4959,-.0315,0;2.0227,-3.7615,0;1.5214,-2.8962,0;2.2047,-3.0782,0;-1.4822,-.4364,0;-1.9834,.4289,0;-3.9409,-4.172,0;-3.4396,-5.0373,0;-5.0333,.9735,0;-.3898,-5.5819,0;-3.896,-1.2569,0;-1.527,-3.3515,0;-6.3998,1.3375,0;.9768,-5.946,0;-3.3948,-2.1222,0;-2.0282,-2.4862,0;-7.1987,1.2204,0;.4734,-3.5807,0;-5.214,-.5758,0;-.209,-4.0326,0;-1.6635,-1.6197,0;-3.7596,-2.9888,0;
Duplicates	CHEMBL103927
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103927.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103927.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103927.sdf