CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187883 (2529821)

Formula C₂₉H₂₅ClFN₃O₄

MW 533.99

InChIKey YWIWPIZDMVODQN-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.04

logP 6.9851

PSA 83.92

MR 146.395

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.9247

PM7_Total_Energy_ev -6370.66404

PM7_Electronic_Energy_ev -56094.33903

PM7_Dipole_Debye 2.85847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 512.95

PM7_COSMO_Volue_cubic_ang 605.35

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 2.7615315014945963

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

SMILES c1cc(ccc1C2(CCN(CC2)C(=O)Nc3cc(cc(c3)Oc4ccncc4)Oc5ccc(cc5)F)O)Cl

Canonical_SMILES Fc1ccc(cc1)Oc1cc(Oc2ccncc2)cc(c1)NC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl

InChI 1/C29H25ClFN3O4/c30-21-3-1-20(2-4-21)29(36)11-15-34(16-12-29)28(35)33-23-17-26(37-24-7-5-22(31)6-8-24)19-27(18-23)38-25-9-13-32-14-10-25/h1-10,13-14,17-19,36H,11-12,15-16H2,(H,33,35)/f/h33H

InChI_3D 1S/C29H25ClFN3O4/c30-21-3-1-20(2-4-21)29(36)11-15-34(16-12-29)28(35)33-23-17-26(37-24-7-5-22(31)6-8-24)19-27(18-23)38-25-9-13-32-14-10-25/h1-10,13-14,17-19,36H,11-12,15-16H2,(H,33,35)

AuxInfo 1/1/N:1,2,7,8,5,6,3,4,9,10,25,26,14,15,27,28,11,12,13,16,23,22,17,18,19,20,21,24,29,38,37,30,32,31,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;;;;d9;s10;s1d2;d11s12;s3d4;s9d10;s11d13;d12s13;s5d6;s7d8;;;;s25;s26;s16s25s26;s14d15;s24s27s28;s17s24;d24;s29;s18s20;s19s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s26;s27;s27;s28;s28;s32;s34;/rC:4.7248,-9.4299,0;3.3963,-10.5458,0;5.8563,-2.1324,0;4.9867,-3.6337,0;6.7261,-2.6362,0;5.8565,-4.1375,0;5.3713,-10.1996,0;4.0428,-11.3155,0;-.8675,.4975,0;.8675,.4975,0;2.6071,-3.2552,0;.872,-3.2551,0;1.7395,-1.7526,0;-.8675,1.5027,0;.8675,1.5027,0;3.7406,-9.6069,0;1.7425,-3.7577,0;4.991,-2.6336,0;;2.61,-2.2552,0;.866,-2.25,0;6.7306,-3.6414,0;5.0336,-11.1463,0;2.6107,-5.2565,0;1.7468,-7.7706,0;3.4818,-7.7681,0;1.7454,-6.7654,0;3.4804,-6.7629,0;2.6151,-8.2669,0;0,2.0104,0;2.6121,-6.2565,0;1.7439,-4.7577,0;3.476,-4.7552,0;1.4934,-9.6102,0;3.4767,-1.7564,0;0,-1.75,0;7.5959,-4.1426,0;5.6767,-11.9121,0;4.8949,-8.9597,0;2.9038,-10.6321,0;5.8563,-1.6324,0;4.5529,-3.8824,0;7.1588,-2.3856,0;5.8543,-4.6375,0;5.8634,-10.1111,0;3.8706,-11.7849,0;-1.3001,.2469,0;1.3001,.2469,0;3.0401,-3.5052,0;.4397,-3.5064,0;1.7409,-1.2526,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5774,-8.241,0;1.2542,-7.685,0;3.9742,-7.681,0;3.6526,-8.238,0;1.2533,-6.8539,0;1.5718,-6.2965,0;3.6526,-6.2935,0;3.9727,-6.85,0;1.3113,-5.0084,0;1.0008,-9.5245,0;

Duplicates CHEMBL5187883

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187883.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187883.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187883.sdf

Formula	C₂₉H₂₅ClFN₃O₄
MW	533.99
InChIKey	YWIWPIZDMVODQN-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.04
logP	6.9851
PSA	83.92
MR	146.395
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.9247
PM7_Total_Energy_ev	-6370.66404
PM7_Electronic_Energy_ev	-56094.33903
PM7_Dipole_Debye	2.85847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	512.95
PM7_COSMO_Volue_cubic_ang	605.35
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	2.7615315014945963
OPENEYE_Name	4-(4-chlorophenyl)-~{N}-[3-(4-fluorophenoxy)-5-(4-pyridyloxy)phenyl]-4-hydroxy-piperidine-1-carboxamide
SMILES	c1cc(ccc1C2(CCN(CC2)C(=O)Nc3cc(cc(c3)Oc4ccncc4)Oc5ccc(cc5)F)O)Cl
Canonical_SMILES	Fc1ccc(cc1)Oc1cc(Oc2ccncc2)cc(c1)NC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl
InChI	1/C29H25ClFN3O4/c30-21-3-1-20(2-4-21)29(36)11-15-34(16-12-29)28(35)33-23-17-26(37-24-7-5-22(31)6-8-24)19-27(18-23)38-25-9-13-32-14-10-25/h1-10,13-14,17-19,36H,11-12,15-16H2,(H,33,35)/f/h33H
InChI_3D	1S/C29H25ClFN3O4/c30-21-3-1-20(2-4-21)29(36)11-15-34(16-12-29)28(35)33-23-17-26(37-24-7-5-22(31)6-8-24)19-27(18-23)38-25-9-13-32-14-10-25/h1-10,13-14,17-19,36H,11-12,15-16H2,(H,33,35)
AuxInfo	1/1/N:1,2,7,8,5,6,3,4,9,10,25,26,14,15,27,28,11,12,13,16,23,22,17,18,19,20,21,24,29,38,37,30,32,31,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;;;;d9;s10;s1d2;d11s12;s3d4;s9d10;s11d13;d12s13;s5d6;s7d8;;;;s25;s26;s16s25s26;s14d15;s24s27s28;s17s24;d24;s29;s18s20;s19s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s26;s27;s27;s28;s28;s32;s34;/rC:4.7248,-9.4299,0;3.3963,-10.5458,0;5.8563,-2.1324,0;4.9867,-3.6337,0;6.7261,-2.6362,0;5.8565,-4.1375,0;5.3713,-10.1996,0;4.0428,-11.3155,0;-.8675,.4975,0;.8675,.4975,0;2.6071,-3.2552,0;.872,-3.2551,0;1.7395,-1.7526,0;-.8675,1.5027,0;.8675,1.5027,0;3.7406,-9.6069,0;1.7425,-3.7577,0;4.991,-2.6336,0;;2.61,-2.2552,0;.866,-2.25,0;6.7306,-3.6414,0;5.0336,-11.1463,0;2.6107,-5.2565,0;1.7468,-7.7706,0;3.4818,-7.7681,0;1.7454,-6.7654,0;3.4804,-6.7629,0;2.6151,-8.2669,0;0,2.0104,0;2.6121,-6.2565,0;1.7439,-4.7577,0;3.476,-4.7552,0;1.4934,-9.6102,0;3.4767,-1.7564,0;0,-1.75,0;7.5959,-4.1426,0;5.6767,-11.9121,0;4.8949,-8.9597,0;2.9038,-10.6321,0;5.8563,-1.6324,0;4.5529,-3.8824,0;7.1588,-2.3856,0;5.8543,-4.6375,0;5.8634,-10.1111,0;3.8706,-11.7849,0;-1.3001,.2469,0;1.3001,.2469,0;3.0401,-3.5052,0;.4397,-3.5064,0;1.7409,-1.2526,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5774,-8.241,0;1.2542,-7.685,0;3.9742,-7.681,0;3.6526,-8.238,0;1.2533,-6.8539,0;1.5718,-6.2965,0;3.6526,-6.2935,0;3.9727,-6.85,0;1.3113,-5.0084,0;1.0008,-9.5245,0;
Duplicates	CHEMBL5187883
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187883.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187883.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187883.sdf