CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106511_p0 (6873)

Formula C₃₁H₃₉F₂N₅O₆S

MW 647.74

InChIKey HTTMLQPEHHEAOV-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 2.41

logP 5.3465

PSA 160.64

MR 171.544

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.91795

PM7_Total_Energy_ev -8144.61139

PM7_Electronic_Energy_ev -73730.80386

PM7_Dipole_Debye 9.48292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.238

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 648.26

PM7_COSMO_Volue_cubic_ang 760.1

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 8.238

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 2.6222505946874586

OPENEYE_Name ~{N}-[(2,5-difluorophenyl)methyl]-4-[4-[2-[[(2~{S})-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide

SMILES c1cc(ccc1CCNCC(COc2ccc(c(c2)NS(=O)(=O)C)O)O)NC3CCN(CC3)C(=O)NCc4cc(ccc4F)F

Canonical_SMILES O[C@H](COc1ccc(c(c1)NS(=O)(=O)C)O)CNCCc1ccc(cc1)NC1CCN(CC1)C(=O)NCc1cc(F)ccc1F

InChI 1/C31H39F2N5O6S/c1-45(42,43)37-29-17-27(7-9-30(29)40)44-20-26(39)19-34-13-10-21-2-5-24(6-3-21)36-25-11-14-38(15-12-25)31(41)35-18-22-16-23(32)4-8-28(22)33/h2-9,16-17,25-26,34,36-37,39-40H,10-15,18-20H2,1H3,(H,35,41)/f/h35H

InChI_3D 1S/C31H39F2N5O6S/c1-45(42,43)37-29-17-27(7-9-30(29)40)44-20-26(39)19-34-13-10-21-2-5-24(6-3-21)36-25-11-14-38(15-12-25)31(41)35-18-22-16-23(32)4-8-28(22)33/h2-9,16-17,25-26,34,36-37,39-40H,10-15,18-20H2,1H3,(H,35,41)/t26-/m0/s1

AuxInfo 1/1/N:25,1,2,7,3,4,5,8,6,26,20,21,28,22,23,9,10,27,29,30,11,12,17,13,24,31,15,18,14,16,19,43,44,36,35,33,34,32,41,40,37,38,39,42,45/E:(2,3)(5,6)(11,12)(14,15)(42,43)/F:m/E:m/CRV:45.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;;;s1d2;s9;s3d4;s10;s5d10;s6d14;s7d9;s8d12;;;;s20;s21;s20s21;;s11;s12;s26;;;s29s30;s19s22s23;s13s24;s14;s19s27;s28s29;d19;;;s16;s31;s15s30;s17;s18;s25s34d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s34;s35;s36;s40;s41;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;3.2554,-10.6501,0;4.2455,-10.4765,0;-.875,7.5155,0;-.003,7.0155,0;-1.738,6.0104,0;2.9558,-8.9412,0;.0912,-4.1695,0;-.866,5.5104,0;.7807,-2.281,0;3.9459,-8.7676,0;2.6156,-9.8816,0;4.5958,-9.5344,0;-1.7381,7.0105,0;.0059,6.0104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.2526,-5.5924,0;-.2517,-5.1089,0;-.866,4.5104,0;-.5946,-6.0482,0;-.2955,-7.7543,0;.9886,-9.2876,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;4.5412,-7.122,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;4.6616,-5.7129,0;3.1321,-7.0015,0;5.5808,-9.3617,0;-.4201,-9.163,0;1.6306,-10.0543,0;-2.6056,7.5079,0;.8734,5.513,0;3.8969,-6.3572,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;3.0833,-11.1196,0;4.5654,-10.8608,0;-.8772,8.0155,0;.4286,7.2681,0;-2.1707,5.7598,0;2.6342,-8.5583,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.8702,-5.9146,0;3.635,-5.2703,0;2.9304,-5.21,0;.218,-5.2803,0;-.7214,-4.9374,0;-.366,4.5104,0;-1.366,4.5104,0;-.125,-6.2197,0;-1.0643,-5.8768,0;.0878,-7.4332,0;-.6788,-8.0753,0;.6052,-9.6086,0;1.3719,-8.9666,0;.7299,-8.1999,0;1.6161,-1.2553,0;5.0334,-7.0342,0;-1.299,3.2604,0;-1.43,-7.0739,0;5.9018,-9.745,0;-.8898,-8.9915,0;

Duplicates CHEMBL106511_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106511_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106511_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106511_p0.sdf

Formula	C₃₁H₃₉F₂N₅O₆S
MW	647.74
InChIKey	HTTMLQPEHHEAOV-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	2.41
logP	5.3465
PSA	160.64
MR	171.544
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.91795
PM7_Total_Energy_ev	-8144.61139
PM7_Electronic_Energy_ev	-73730.80386
PM7_Dipole_Debye	9.48292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.238
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	648.26
PM7_COSMO_Volue_cubic_ang	760.1
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	8.238
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	2.6222505946874586
OPENEYE_Name	~{N}-[(2,5-difluorophenyl)methyl]-4-[4-[2-[[(2~{S})-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]ethyl]anilino]piperidine-1-carboxamide
SMILES	c1cc(ccc1CCNCC(COc2ccc(c(c2)NS(=O)(=O)C)O)O)NC3CCN(CC3)C(=O)NCc4cc(ccc4F)F
Canonical_SMILES	O[C@H](COc1ccc(c(c1)NS(=O)(=O)C)O)CNCCc1ccc(cc1)NC1CCN(CC1)C(=O)NCc1cc(F)ccc1F
InChI	1/C31H39F2N5O6S/c1-45(42,43)37-29-17-27(7-9-30(29)40)44-20-26(39)19-34-13-10-21-2-5-24(6-3-21)36-25-11-14-38(15-12-25)31(41)35-18-22-16-23(32)4-8-28(22)33/h2-9,16-17,25-26,34,36-37,39-40H,10-15,18-20H2,1H3,(H,35,41)/f/h35H
InChI_3D	1S/C31H39F2N5O6S/c1-45(42,43)37-29-17-27(7-9-30(29)40)44-20-26(39)19-34-13-10-21-2-5-24(6-3-21)36-25-11-14-38(15-12-25)31(41)35-18-22-16-23(32)4-8-28(22)33/h2-9,16-17,25-26,34,36-37,39-40H,10-15,18-20H2,1H3,(H,35,41)/t26-/m0/s1
AuxInfo	1/1/N:25,1,2,7,3,4,5,8,6,26,20,21,28,22,23,9,10,27,29,30,11,12,17,13,24,31,15,18,14,16,19,43,44,36,35,33,34,32,41,40,37,38,39,42,45/E:(2,3)(5,6)(11,12)(14,15)(42,43)/F:m/E:m/CRV:45.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;;;s1d2;s9;s3d4;s10;s5d10;s6d14;s7d9;s8d12;;;;s20;s21;s20s21;;s11;s12;s26;;;s29s30;s19s22s23;s13s24;s14;s19s27;s28s29;d19;;;s16;s31;s15s30;s17;s18;s25s34d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s34;s35;s36;s40;s41;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;3.2554,-10.6501,0;4.2455,-10.4765,0;-.875,7.5155,0;-.003,7.0155,0;-1.738,6.0104,0;2.9558,-8.9412,0;.0912,-4.1695,0;-.866,5.5104,0;.7807,-2.281,0;3.9459,-8.7676,0;2.6156,-9.8816,0;4.5958,-9.5344,0;-1.7381,7.0105,0;.0059,6.0104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.2526,-5.5924,0;-.2517,-5.1089,0;-.866,4.5104,0;-.5946,-6.0482,0;-.2955,-7.7543,0;.9886,-9.2876,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;4.5412,-7.122,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;4.6616,-5.7129,0;3.1321,-7.0015,0;5.5808,-9.3617,0;-.4201,-9.163,0;1.6306,-10.0543,0;-2.6056,7.5079,0;.8734,5.513,0;3.8969,-6.3572,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;3.0833,-11.1196,0;4.5654,-10.8608,0;-.8772,8.0155,0;.4286,7.2681,0;-2.1707,5.7598,0;2.6342,-8.5583,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.8702,-5.9146,0;3.635,-5.2703,0;2.9304,-5.21,0;.218,-5.2803,0;-.7214,-4.9374,0;-.366,4.5104,0;-1.366,4.5104,0;-.125,-6.2197,0;-1.0643,-5.8768,0;.0878,-7.4332,0;-.6788,-8.0753,0;.6052,-9.6086,0;1.3719,-8.9666,0;.7299,-8.1999,0;1.6161,-1.2553,0;5.0334,-7.0342,0;-1.299,3.2604,0;-1.43,-7.0739,0;5.9018,-9.745,0;-.8898,-8.9915,0;
Duplicates	CHEMBL106511_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106511_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106511_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106511_p0.sdf