CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100746 (791)

Formula C₂₀H₂₃F₂NO₇

MW 427.4

InChIKey DZUFZTWIFVPYII-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 0.6464

PSA 117.48

MR 99.7731

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.45819

PM7_Total_Energy_ev -5950.01265

PM7_Electronic_Energy_ev -48731.45362

PM7_Dipole_Debye 3.97891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 393.93

PM7_COSMO_Volue_cubic_ang 477.22

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 3.074484472769409

OPENEYE_Name (~{Z})-~{N}-[(3~{a}~{S},4~{R},5~{R},6~{S},7~{R},7~{a}~{R})-4,6,7-trihydroxy-3~{a},4,5,6,7,7~{a}-hexahydro-1,3-benzodioxol-5-yl]-3-(4-allyloxy-3,5-difluoro-phenyl)-2-methyl-prop-2-enamide

SMILES c1c(cc(c(c1F)OCC=C)F)C=C(C(=O)NC2C(C3C(C(C2O)O)OCO3)O)C

Canonical_SMILES C=CCOc1c(F)cc(cc1F)/C=C(C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@H]([C@@H]1O)OCO2)/C

InChI 1/C20H23F2NO7/c1-3-4-28-17-11(21)6-10(7-12(17)22)5-9(2)20(27)23-13-14(24)16(26)19-18(15(13)25)29-8-30-19/h3,5-7,13-16,18-19,24-26H,1,4,8H2,2H3,(H,23,27)/f/h23H

InChI_3D 1S/C20H23F2NO7/c1-3-4-28-17-11(21)6-10(7-12(17)22)5-9(2)20(27)23-13-14(24)16(26)19-18(15(13)25)29-8-30-19/h3,5-7,13-16,18-19,24-26H,1,4,8H2,2H3,(H,23,27)/b9-5-/t13-,14+,15-,16-,18+,19-/m1/s1

AuxInfo 1/1/N:7,19,9,20,8,1,2,12,10,3,5,6,13,17,16,18,4,14,15,11,29,30,21,26,25,27,22,28,23,24/E:(6,7)(11,12)(21,22)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;d7;w8;s10;;;;s14;s13s14;s13;s15s17;s10;s9;s11s13;d11;s12s14;s12s15;s16;s17;s18;s4s20;s5;s6;s1;s2;s7;s7;s8;s9;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s25;s26;s27;/rC:-5.3216,-.07,0;-5.0196,-1.7787,0;-4.6762,-.8339,0;-6.6502,-1.186,0;-6.3069,-.2413,0;-6.0083,-1.9595,0;-9.3094,-3.4062,0;-2.9534,-.5267,0;-8.3241,-3.235,0;-2.6132,.4137,0;-1.6287,.5892,0;3.2858,-.5036,0;;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;0,-1.0058,0;.868,-1.5037,0;-3.2575,1.1785,0;-7.9798,-2.2961,0;-.9845,-.1756,0;-1.2885,1.5296,0;2.6938,.311,0;2.6938,-1.3184,0;-.2595,1.8463,0;-.5955,-2.6514,0;1.9906,-2.8462,0;-7.6355,-1.3573,0;-6.9489,.5254,0;-6.3499,-2.8994,0;-5.1508,.3999,0;-4.6969,-2.1606,0;-9.4815,-3.8756,0;-9.6298,-3.0224,0;-2.6313,-.9091,0;-8.0037,-3.6188,0;3.6573,-.169,0;3.6574,-.8382,0;-.1728,.4692,0;1.3023,-.2487,0;1.7873,-1.5045,0;1.1901,.8903,0;-.4925,-.9194,0;.5468,-1.8869,0;-3.6399,.8563,0;-2.8751,1.5006,0;-3.5796,1.5609,0;-8.4492,-2.1239,0;-7.5104,-2.4683,0;-1.1546,-.6457,0;-.0894,2.3165,0;-1.0877,-2.7391,0;1.8188,-3.3157,0;

Duplicates CHEMBL100746

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100746.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100746.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100746.sdf

Formula	C₂₀H₂₃F₂NO₇
MW	427.4
InChIKey	DZUFZTWIFVPYII-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	0.6464
PSA	117.48
MR	99.7731
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.45819
PM7_Total_Energy_ev	-5950.01265
PM7_Electronic_Energy_ev	-48731.45362
PM7_Dipole_Debye	3.97891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	393.93
PM7_COSMO_Volue_cubic_ang	477.22
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	3.074484472769409
OPENEYE_Name	(~{Z})-~{N}-[(3~{a}~{S},4~{R},5~{R},6~{S},7~{R},7~{a}~{R})-4,6,7-trihydroxy-3~{a},4,5,6,7,7~{a}-hexahydro-1,3-benzodioxol-5-yl]-3-(4-allyloxy-3,5-difluoro-phenyl)-2-methyl-prop-2-enamide
SMILES	c1c(cc(c(c1F)OCC=C)F)C=C(C(=O)NC2C(C3C(C(C2O)O)OCO3)O)C
Canonical_SMILES	C=CCOc1c(F)cc(cc1F)/C=C(C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@H]([C@@H]1O)OCO2)/C
InChI	1/C20H23F2NO7/c1-3-4-28-17-11(21)6-10(7-12(17)22)5-9(2)20(27)23-13-14(24)16(26)19-18(15(13)25)29-8-30-19/h3,5-7,13-16,18-19,24-26H,1,4,8H2,2H3,(H,23,27)/f/h23H
InChI_3D	1S/C20H23F2NO7/c1-3-4-28-17-11(21)6-10(7-12(17)22)5-9(2)20(27)23-13-14(24)16(26)19-18(15(13)25)29-8-30-19/h3,5-7,13-16,18-19,24-26H,1,4,8H2,2H3,(H,23,27)/b9-5-/t13-,14+,15-,16-,18+,19-/m1/s1
AuxInfo	1/1/N:7,19,9,20,8,1,2,12,10,3,5,6,13,17,16,18,4,14,15,11,29,30,21,26,25,27,22,28,23,24/E:(6,7)(11,12)(21,22)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;d7;w8;s10;;;;s14;s13s14;s13;s15s17;s10;s9;s11s13;d11;s12s14;s12s15;s16;s17;s18;s4s20;s5;s6;s1;s2;s7;s7;s8;s9;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s25;s26;s27;/rC:-5.3216,-.07,0;-5.0196,-1.7787,0;-4.6762,-.8339,0;-6.6502,-1.186,0;-6.3069,-.2413,0;-6.0083,-1.9595,0;-9.3094,-3.4062,0;-2.9534,-.5267,0;-8.3241,-3.235,0;-2.6132,.4137,0;-1.6287,.5892,0;3.2858,-.5036,0;;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;0,-1.0058,0;.868,-1.5037,0;-3.2575,1.1785,0;-7.9798,-2.2961,0;-.9845,-.1756,0;-1.2885,1.5296,0;2.6938,.311,0;2.6938,-1.3184,0;-.2595,1.8463,0;-.5955,-2.6514,0;1.9906,-2.8462,0;-7.6355,-1.3573,0;-6.9489,.5254,0;-6.3499,-2.8994,0;-5.1508,.3999,0;-4.6969,-2.1606,0;-9.4815,-3.8756,0;-9.6298,-3.0224,0;-2.6313,-.9091,0;-8.0037,-3.6188,0;3.6573,-.169,0;3.6574,-.8382,0;-.1728,.4692,0;1.3023,-.2487,0;1.7873,-1.5045,0;1.1901,.8903,0;-.4925,-.9194,0;.5468,-1.8869,0;-3.6399,.8563,0;-2.8751,1.5006,0;-3.5796,1.5609,0;-8.4492,-2.1239,0;-7.5104,-2.4683,0;-1.1546,-.6457,0;-.0894,2.3165,0;-1.0877,-2.7391,0;1.8188,-3.3157,0;
Duplicates	CHEMBL100746
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100746.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100746.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100746.sdf