CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11712 (9416)

Formula C₂₆H₂₇F₃N₂O₆

MW 520.51

InChIKey MJUVRTYWUMPBTR-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.28

logP 3.4683

PSA 113.18

MR 127.913

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.11952

PM7_Total_Energy_ev -7097.74801

PM7_Electronic_Energy_ev -60354.55611

PM7_Dipole_Debye 5.96842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 488.72

PM7_COSMO_Volue_cubic_ang 585.96

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 2.648716649823143

OPENEYE_Name 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-~{N}-[1-[(2~{R})-2,3-dihydroxypropyl]-6-fluoro-2-(2-hydroxy-1,1-dimethyl-ethyl)indol-5-yl]cyclopropanecarboxamide

SMILES c1cc2c(cc1C3(CC3)C(=O)Nc4cc5cc(n(c5cc4F)CC(CO)O)C(C)(C)CO)OC(O2)(F)F

Canonical_SMILES OC[C@@H](Cn1c2cc(F)c(cc2cc1C(CO)(C)C)NC(=O)C1(CC1)c1ccc2c(c1)OC(O2)(F)F)O

InChI 1/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/f/h30H

InChI_3D 1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1

AuxInfo 1/1/N:20,21,1,2,16,17,3,4,5,6,22,23,24,7,8,25,13,10,9,11,12,14,15,26,18,19,35,36,37,28,27,32,33,34,29,30,31/E:(1,2)(5,6)(28,29)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1d5;d6s7;s3;s2;s5d11;s6d10;d4;;;s16;s8s15s16s17;;;;;;;s22s23;s14s20s21s24;s9s14s22;s10s15;d15;s11s19;s12s19;s23;s24;s25;s13;s19;s19;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s32;s33;s34;/rC:-2.4233,-4.7943,0;-2.0828,-5.7406,0;.868,-.4978,0;2.6938,-.3125,0;-.7931,-4.1969,0;.868,1.5138,0;1.736,-.0012,0;-1.7784,-4.0225,0;1.736,1.0058,0;;-1.0911,-5.9074,0;-.4454,-5.1345,0;0,1.0058,0;3.2858,.5023,0;-.8639,-1.5013,0;-3.3648,-2.5524,0;-3.0238,-1.6124,0;-2.3781,-2.3784,0;.4211,-6.5146,0;5.0357,1.5024,0;5.0359,-.4976,0;3.0028,2.268,0;3.6208,4.1701,0;6.0358,.5025,0;3.3118,3.219,0;5.0358,.5024,0;2.6938,1.3169,0;-.8653,-.5013,0;.0029,-2,0;-.5554,-6.7601,0;.4893,-5.5097,0;3.9298,5.1211,0;7.0358,.5025,0;2.3607,3.528,0;-.8675,1.5032,0;.5623,-7.5046,0;1.4205,-6.4776,0;-2.9156,-4.7071,0;-2.4034,-6.1243,0;.8677,-.9978,0;2.8483,-.788,0;-.4727,-3.813,0;.868,2.0138,0;-3.8573,-2.4659,0;-3.3646,-3.0524,0;-2.7031,-1.2287,0;-3.4572,-1.363,0;4.5357,1.5024,0;5.5357,1.5024,0;5.0357,2.0024,0;5.5359,-.4976,0;4.5359,-.4976,0;5.0359,-.9976,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1453,4.3246,0;4.0963,4.0156,0;6.0358,1.0025,0;6.0358,.0025,0;3.7873,3.0645,0;-1.2987,-.2519,0;3.5953,5.4927,0;7.2858,.9355,0;1.9892,3.1935,0;

Duplicates DB11712

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11712.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11712.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11712.sdf

Formula	C₂₆H₂₇F₃N₂O₆
MW	520.51
InChIKey	MJUVRTYWUMPBTR-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.28
logP	3.4683
PSA	113.18
MR	127.913
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.11952
PM7_Total_Energy_ev	-7097.74801
PM7_Electronic_Energy_ev	-60354.55611
PM7_Dipole_Debye	5.96842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	488.72
PM7_COSMO_Volue_cubic_ang	585.96
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	2.648716649823143
OPENEYE_Name	1-(2,2-difluoro-1,3-benzodioxol-5-yl)-~{N}-[1-[(2~{R})-2,3-dihydroxypropyl]-6-fluoro-2-(2-hydroxy-1,1-dimethyl-ethyl)indol-5-yl]cyclopropanecarboxamide
SMILES	c1cc2c(cc1C3(CC3)C(=O)Nc4cc5cc(n(c5cc4F)CC(CO)O)C(C)(C)CO)OC(O2)(F)F
Canonical_SMILES	OC[C@@H](Cn1c2cc(F)c(cc2cc1C(CO)(C)C)NC(=O)C1(CC1)c1ccc2c(c1)OC(O2)(F)F)O
InChI	1/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/f/h30H
InChI_3D	1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1
AuxInfo	1/1/N:20,21,1,2,16,17,3,4,5,6,22,23,24,7,8,25,13,10,9,11,12,14,15,26,18,19,35,36,37,28,27,32,33,34,29,30,31/E:(1,2)(5,6)(28,29)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1d5;d6s7;s3;s2;s5d11;s6d10;d4;;;s16;s8s15s16s17;;;;;;;s22s23;s14s20s21s24;s9s14s22;s10s15;d15;s11s19;s12s19;s23;s24;s25;s13;s19;s19;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s32;s33;s34;/rC:-2.4233,-4.7943,0;-2.0828,-5.7406,0;.868,-.4978,0;2.6938,-.3125,0;-.7931,-4.1969,0;.868,1.5138,0;1.736,-.0012,0;-1.7784,-4.0225,0;1.736,1.0058,0;;-1.0911,-5.9074,0;-.4454,-5.1345,0;0,1.0058,0;3.2858,.5023,0;-.8639,-1.5013,0;-3.3648,-2.5524,0;-3.0238,-1.6124,0;-2.3781,-2.3784,0;.4211,-6.5146,0;5.0357,1.5024,0;5.0359,-.4976,0;3.0028,2.268,0;3.6208,4.1701,0;6.0358,.5025,0;3.3118,3.219,0;5.0358,.5024,0;2.6938,1.3169,0;-.8653,-.5013,0;.0029,-2,0;-.5554,-6.7601,0;.4893,-5.5097,0;3.9298,5.1211,0;7.0358,.5025,0;2.3607,3.528,0;-.8675,1.5032,0;.5623,-7.5046,0;1.4205,-6.4776,0;-2.9156,-4.7071,0;-2.4034,-6.1243,0;.8677,-.9978,0;2.8483,-.788,0;-.4727,-3.813,0;.868,2.0138,0;-3.8573,-2.4659,0;-3.3646,-3.0524,0;-2.7031,-1.2287,0;-3.4572,-1.363,0;4.5357,1.5024,0;5.5357,1.5024,0;5.0357,2.0024,0;5.5359,-.4976,0;4.5359,-.4976,0;5.0359,-.9976,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1453,4.3246,0;4.0963,4.0156,0;6.0358,1.0025,0;6.0358,.0025,0;3.7873,3.0645,0;-1.2987,-.2519,0;3.5953,5.4927,0;7.2858,.9355,0;1.9892,3.1935,0;
Duplicates	DB11712
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11712.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11712.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11712.sdf