CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108214_p0 (8779)

Formula C₃₀H₃₇F₂N₅O₅S

MW 617.71

InChIKey YSQLDUFOARIQAL-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 2.5

logP 5.6402

PSA 151.41

MR 165.211

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.15344

PM7_Total_Energy_ev -7699.9398

PM7_Electronic_Energy_ev -67399.23668

PM7_Dipole_Debye 9.33119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.103

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 617.21

PM7_COSMO_Volue_cubic_ang 713.2

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 8.103

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -4.362

PM7_Electronigativity_ev 4.362

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 2.5430425020048117

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

SMILES c1cc(ccc1CCNCC(c2ccc(c(c2)NS(=O)(=O)C)O)O)NC3CCN(CC3)C(=O)NCc4cc(ccc4F)F

Canonical_SMILES Fc1ccc(c(c1)CNC(=O)N1CCC(CC1)Nc1ccc(cc1)CCNC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)F

InChI 1/C30H37F2N5O5S/c1-43(41,42)36-27-17-21(4-9-28(27)38)29(39)19-33-13-10-20-2-6-24(7-3-20)35-25-11-14-37(15-12-25)30(40)34-18-22-16-23(31)5-8-26(22)32/h2-9,16-17,25,29,33,35-36,38-39H,10-15,18-19H2,1H3,(H,34,40)/f/h34H

InChI_3D 1S/C30H37F2N5O5S/c1-43(41,42)36-27-17-21(4-9-28(27)38)29(39)19-33-13-10-20-2-6-24(7-3-20)35-25-11-14-37(15-12-25)30(40)34-18-22-16-23(31)5-8-26(22)32/h2-9,16-17,25,29,33,35-36,38-39H,10-15,18-19H2,1H3,(H,34,40)/t29-/m0/s1

AuxInfo 1/1/N:25,1,2,3,7,4,5,8,6,26,20,21,28,22,23,10,9,27,29,11,12,13,17,14,24,18,15,16,30,19,41,42,35,34,32,33,31,39,40,36,37,38,43/E:(2,3)(6,7)(11,12)(14,15)(41,42)/F:m/E:m/CRV:43.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;d7;;;s1d2;s3d9;s10;s4d5;s9;s6d15;s7d10;s8d13;;;;s20;s21;s20s21;;s11;s13;s26;;s12s29;s19s22s23;s14s24;s15;s19s27;s28s29;d19;;;s16;s30;s17;s18;s25s33d37d38;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;s32;s33;s34;s35;s39;s40;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;.6429,-10.226,0;-.2083,-2.4604,0;1.4214,-3.0554,0;1.2883,-10.9966,0;-.875,7.5155,0;-.003,7.0155,0;1.9731,-9.112,0;-1.738,6.0104,0;.0912,-4.1695,0;.9886,-9.2876,0;-.866,5.5104,0;.7807,-2.281,0;2.6185,-9.8827,0;2.2793,-10.8289,0;-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;;5.6299,-11.1049,0;-.2517,-5.1089,0;-.866,4.5104,0;-.5946,-6.0482,0;-.2955,-7.7543,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;4.3413,-9.5754,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;5.7503,-9.6959,0;4.2208,-10.9845,0;2.9214,-11.5956,0;-.4201,-9.163,0;-2.6056,7.5079,0;.8734,5.513,0;4.9856,-10.3402,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;.1503,-10.3116,0;-.5305,-2.0781,0;1.9142,-2.9705,0;1.1154,-11.4658,0;-.8772,8.0155,0;.4286,7.2681,0;2.1439,-8.6421,0;-2.1707,5.7598,0;-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;5.2475,-11.4271,0;6.0123,-10.7828,0;5.952,-11.4873,0;.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;-.6788,-8.0753,0;.0878,-7.4332,0;.7299,-8.1999,0;1.6161,-1.2553,0;4.5113,-9.1052,0;-1.299,3.2604,0;-1.43,-7.0739,0;2.7499,-12.0653,0;-.8898,-8.9915,0;

Duplicates CHEMBL108214_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108214_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108214_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108214_p0.sdf

Formula	C₃₀H₃₇F₂N₅O₅S
MW	617.71
InChIKey	YSQLDUFOARIQAL-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	2.5
logP	5.6402
PSA	151.41
MR	165.211
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.15344
PM7_Total_Energy_ev	-7699.9398
PM7_Electronic_Energy_ev	-67399.23668
PM7_Dipole_Debye	9.33119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.103
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	617.21
PM7_COSMO_Volue_cubic_ang	713.2
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	8.103
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-4.362
PM7_Electronigativity_ev	4.362
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	2.5430425020048117
OPENEYE_Name	~{N}-[(2,5-difluorophenyl)methyl]-4-[4-[2-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]anilino]piperidine-1-carboxamide
SMILES	c1cc(ccc1CCNCC(c2ccc(c(c2)NS(=O)(=O)C)O)O)NC3CCN(CC3)C(=O)NCc4cc(ccc4F)F
Canonical_SMILES	Fc1ccc(c(c1)CNC(=O)N1CCC(CC1)Nc1ccc(cc1)CCNC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)F
InChI	1/C30H37F2N5O5S/c1-43(41,42)36-27-17-21(4-9-28(27)38)29(39)19-33-13-10-20-2-6-24(7-3-20)35-25-11-14-37(15-12-25)30(40)34-18-22-16-23(31)5-8-26(22)32/h2-9,16-17,25,29,33,35-36,38-39H,10-15,18-19H2,1H3,(H,34,40)/f/h34H
InChI_3D	1S/C30H37F2N5O5S/c1-43(41,42)36-27-17-21(4-9-28(27)38)29(39)19-33-13-10-20-2-6-24(7-3-20)35-25-11-14-37(15-12-25)30(40)34-18-22-16-23(31)5-8-26(22)32/h2-9,16-17,25,29,33,35-36,38-39H,10-15,18-19H2,1H3,(H,34,40)/t29-/m0/s1
AuxInfo	1/1/N:25,1,2,3,7,4,5,8,6,26,20,21,28,22,23,10,9,27,29,11,12,13,17,14,24,18,15,16,30,19,41,42,35,34,32,33,31,39,40,36,37,38,43/E:(2,3)(6,7)(11,12)(14,15)(41,42)/F:m/E:m/CRV:43.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;d7;;;s1d2;s3d9;s10;s4d5;s9;s6d15;s7d10;s8d13;;;;s20;s21;s20s21;;s11;s13;s26;;s12s29;s19s22s23;s14s24;s15;s19s27;s28s29;d19;;;s16;s30;s17;s18;s25s33d37d38;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;s32;s33;s34;s35;s39;s40;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;.6429,-10.226,0;-.2083,-2.4604,0;1.4214,-3.0554,0;1.2883,-10.9966,0;-.875,7.5155,0;-.003,7.0155,0;1.9731,-9.112,0;-1.738,6.0104,0;.0912,-4.1695,0;.9886,-9.2876,0;-.866,5.5104,0;.7807,-2.281,0;2.6185,-9.8827,0;2.2793,-10.8289,0;-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;;5.6299,-11.1049,0;-.2517,-5.1089,0;-.866,4.5104,0;-.5946,-6.0482,0;-.2955,-7.7543,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;4.3413,-9.5754,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;5.7503,-9.6959,0;4.2208,-10.9845,0;2.9214,-11.5956,0;-.4201,-9.163,0;-2.6056,7.5079,0;.8734,5.513,0;4.9856,-10.3402,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;.1503,-10.3116,0;-.5305,-2.0781,0;1.9142,-2.9705,0;1.1154,-11.4658,0;-.8772,8.0155,0;.4286,7.2681,0;2.1439,-8.6421,0;-2.1707,5.7598,0;-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;5.2475,-11.4271,0;6.0123,-10.7828,0;5.952,-11.4873,0;.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;-.6788,-8.0753,0;.0878,-7.4332,0;.7299,-8.1999,0;1.6161,-1.2553,0;4.5113,-9.1052,0;-1.299,3.2604,0;-1.43,-7.0739,0;2.7499,-12.0653,0;-.8898,-8.9915,0;
Duplicates	CHEMBL108214_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108214_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108214_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108214_p0.sdf