CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199565 (2542543)

Formula C₃₂H₂₉ClFN₃O₅

MW 590.05

InChIKey FWFYLCZASISOAF-QQYWGXKINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.52

logP 7.3406

PSA 100.13

MR 161.597

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.74345

PM7_Total_Energy_ev -7088.93449

PM7_Electronic_Energy_ev -65610.15448

PM7_Dipole_Debye 3.07538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 562.7

PM7_COSMO_Volue_cubic_ang 669.81

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 2.8619002566495566

OPENEYE_Name 4-(4-chlorophenyl)-~{N}-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxy-piperidine-1-carboxamide

SMILES c1cc(ccc1C(=O)NC)Oc2cc(cc(c2)Oc3ccc(cc3)F)NC(=O)N4CCC(CC4)(c5ccc(cc5)Cl)O

Canonical_SMILES CNC(=O)c1ccc(cc1)Oc1cc(Oc2ccc(cc2)F)cc(c1)NC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl

InChI 1/C32H29ClFN3O5/c1-35-30(38)21-2-10-26(11-3-21)41-28-18-25(19-29(20-28)42-27-12-8-24(34)9-13-27)36-31(39)37-16-14-32(40,15-17-37)22-4-6-23(33)7-5-22/h2-13,18-20,40H,14-17H2,1H3,(H,35,38)(H,36,39)/f/h35-36H

InChI_3D 1S/C32H29ClFN3O5/c1-35-30(38)21-2-10-26(11-3-21)41-28-18-25(19-29(20-28)42-27-12-8-24(34)9-13-27)36-31(39)37-16-14-32(40,15-17-37)22-4-6-23(33)7-5-22/h2-13,18-20,40H,14-17H2,1H3,(H,35,38)(H,36,39)

AuxInfo 1/1/N:32,1,2,3,4,11,12,9,10,5,6,7,8,27,28,29,30,13,14,15,16,17,24,23,18,19,20,21,22,25,26,31,42,41,35,34,33,36,37,38,39,40/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;;d7;s8;d3;s4;;;;s1d2;s3d4;d13s14;s5d6;s7d8;s13d15;d14s15;s9d10;s11d12;s16;;;;s27;s28;s17s27s28;;s26s29s30;s18s26;s25s32;d25;d26;s31;s19s21;s20s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s32;s34;s35;s38;/rC:.0131,9.7746,0;1.7481,9.7695,0;2.1081,-1.1661,0;.7779,-2.2801,0;.0102,8.7694,0;1.7452,8.7644,0;-4.9863,6.1516,0;-4.121,4.6478,0;-5.8575,5.6503,0;-4.9922,4.1465,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-.0007,5.0117,0;-1.7358,5.0143,0;-.8661,6.5156,0;.882,10.2696,0;1.1236,-1.3417,0;-.866,4.5104,0;.8762,8.2592,0;-4.1224,5.6479,0;.0037,6.0117,0;-1.7403,6.0194,0;-5.8649,4.6452,0;2.4144,-2.883,0;.8849,11.2696,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7553,12.767,0;0,2.0104,0;-.866,3.5104,0;1.7524,11.767,0;.0204,11.7721,0;.866,3.5104,0;-1.1236,-1.3417,0;.8711,6.5092,0;-2.6056,6.5207,0;-6.7317,4.1464,0;3.0564,-3.6496,0;-.4188,10.0265,0;2.1815,10.0189,0;2.2789,-.6962,0;.2853,-2.3657,0;-.4243,8.5219,0;2.1782,8.5144,0;-4.9848,6.6516,0;-3.6879,4.3978,0;-6.2894,5.9022,0;-4.9915,3.6465,0;3.2457,-1.849,0;1.2505,-3.5199,0;.4319,4.761,0;-2.1685,4.7636,0;-.8639,7.0156,0;-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;2.2553,12.7656,0;1.7568,13.267,0;1.2553,12.7685,0;-1.299,3.2604,0;2.1847,11.5158,0;-1.6161,-1.2553,0;

Duplicates CHEMBL5199565

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199565.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199565.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199565.sdf

Formula	C₃₂H₂₉ClFN₃O₅
MW	590.05
InChIKey	FWFYLCZASISOAF-QQYWGXKINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.52
logP	7.3406
PSA	100.13
MR	161.597
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.74345
PM7_Total_Energy_ev	-7088.93449
PM7_Electronic_Energy_ev	-65610.15448
PM7_Dipole_Debye	3.07538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	562.7
PM7_COSMO_Volue_cubic_ang	669.81
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	2.8619002566495566
OPENEYE_Name	4-(4-chlorophenyl)-~{N}-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxy-piperidine-1-carboxamide
SMILES	c1cc(ccc1C(=O)NC)Oc2cc(cc(c2)Oc3ccc(cc3)F)NC(=O)N4CCC(CC4)(c5ccc(cc5)Cl)O
Canonical_SMILES	CNC(=O)c1ccc(cc1)Oc1cc(Oc2ccc(cc2)F)cc(c1)NC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl
InChI	1/C32H29ClFN3O5/c1-35-30(38)21-2-10-26(11-3-21)41-28-18-25(19-29(20-28)42-27-12-8-24(34)9-13-27)36-31(39)37-16-14-32(40,15-17-37)22-4-6-23(33)7-5-22/h2-13,18-20,40H,14-17H2,1H3,(H,35,38)(H,36,39)/f/h35-36H
InChI_3D	1S/C32H29ClFN3O5/c1-35-30(38)21-2-10-26(11-3-21)41-28-18-25(19-29(20-28)42-27-12-8-24(34)9-13-27)36-31(39)37-16-14-32(40,15-17-37)22-4-6-23(33)7-5-22/h2-13,18-20,40H,14-17H2,1H3,(H,35,38)(H,36,39)
AuxInfo	1/1/N:32,1,2,3,4,11,12,9,10,5,6,7,8,27,28,29,30,13,14,15,16,17,24,23,18,19,20,21,22,25,26,31,42,41,35,34,33,36,37,38,39,40/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;;d7;s8;d3;s4;;;;s1d2;s3d4;d13s14;s5d6;s7d8;s13d15;d14s15;s9d10;s11d12;s16;;;;s27;s28;s17s27s28;;s26s29s30;s18s26;s25s32;d25;d26;s31;s19s21;s20s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s32;s34;s35;s38;/rC:.0131,9.7746,0;1.7481,9.7695,0;2.1081,-1.1661,0;.7779,-2.2801,0;.0102,8.7694,0;1.7452,8.7644,0;-4.9863,6.1516,0;-4.121,4.6478,0;-5.8575,5.6503,0;-4.9922,4.1465,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-.0007,5.0117,0;-1.7358,5.0143,0;-.8661,6.5156,0;.882,10.2696,0;1.1236,-1.3417,0;-.866,4.5104,0;.8762,8.2592,0;-4.1224,5.6479,0;.0037,6.0117,0;-1.7403,6.0194,0;-5.8649,4.6452,0;2.4144,-2.883,0;.8849,11.2696,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7553,12.767,0;0,2.0104,0;-.866,3.5104,0;1.7524,11.767,0;.0204,11.7721,0;.866,3.5104,0;-1.1236,-1.3417,0;.8711,6.5092,0;-2.6056,6.5207,0;-6.7317,4.1464,0;3.0564,-3.6496,0;-.4188,10.0265,0;2.1815,10.0189,0;2.2789,-.6962,0;.2853,-2.3657,0;-.4243,8.5219,0;2.1782,8.5144,0;-4.9848,6.6516,0;-3.6879,4.3978,0;-6.2894,5.9022,0;-4.9915,3.6465,0;3.2457,-1.849,0;1.2505,-3.5199,0;.4319,4.761,0;-2.1685,4.7636,0;-.8639,7.0156,0;-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;2.2553,12.7656,0;1.7568,13.267,0;1.2553,12.7685,0;-1.299,3.2604,0;2.1847,11.5158,0;-1.6161,-1.2553,0;
Duplicates	CHEMBL5199565
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199565.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199565.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199565.sdf