CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193759_p0 (2536296)

Formula C₂₉H₃₅FN₄O₃

MW 506.62

InChIKey JLZBHJGZPHUQKG-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.49

logP 7.2292

PSA 75.72

MR 147.497

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.76676

PM7_Total_Energy_ev -6130.1533

PM7_Electronic_Energy_ev -56343.31308

PM7_Dipole_Debye 7.55454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 526.95

PM7_COSMO_Volue_cubic_ang 630.68

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -4.6795

PM7_Electronigativity_ev 4.6795

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 2.5674428713799977

OPENEYE_Name 4-(2-ethylbutylamino)-~{N}-[3-(4-fluorophenoxy)-5-(4-pyridyloxy)phenyl]piperidine-1-carboxamide

SMILES c1cc(ccc1Oc2cc(cc(c2)Oc3ccncc3)NC(=O)N4CCC(CC4)NCC(CC)CC)F

Canonical_SMILES CCC(CNC1CCN(CC1)C(=O)Nc1cc(Oc2ccncc2)cc(c1)Oc1ccc(cc1)F)CC

InChI 1/C29H35FN4O3/c1-3-21(4-2)20-32-23-11-15-34(16-12-23)29(35)33-24-17-27(36-25-7-5-22(30)6-8-25)19-28(18-24)37-26-9-13-31-14-10-26/h5-10,13-14,17-19,21,23,32H,3-4,11-12,15-16,20H2,1-2H3,(H,33,35)/f/h33H

InChI_3D 1S/C29H35FN4O3/c1-3-21(4-2)20-32-23-11-15-34(16-12-23)29(35)33-24-17-27(36-25-7-5-22(30)6-8-25)19-28(18-24)37-26-9-13-31-14-10-26/h5-10,13-14,17-19,21,23,32H,3-4,11-12,15-16,20H2,1-2H3,(H,33,35)

AuxInfo 1/1/N:24,25,26,27,3,4,1,2,5,6,19,20,10,11,21,22,7,8,9,28,29,17,23,12,13,14,15,16,18,37,30,33,32,31,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;d5;s6;d7s8;s1d2;s5d6;s7d9;d8s9;s3d4;;;;s19;s20;s19s20;;;s24;s25;;s26s27s28;s10d11;s18s21s22;s12s18;s23s28;d18;s13s15;s14s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s33;/rC:-5.8563,-2.1324,0;-4.9867,-3.6337,0;-6.7261,-2.6362,0;-5.8565,-4.1375,0;-.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;-1.7425,-3.7577,0;-4.991,-2.6336,0;;-2.61,-2.2552,0;-.866,-2.25,0;-6.7306,-3.6414,0;-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;-4.4548,-11.5954,0;-1.8919,-12.792,0;-3.5149,-11.2539,0;-2.2335,-11.8522,0;-2.9166,-9.9725,0;-2.5751,-10.9123,0;0,2.0104,0;-2.6121,-6.2565,0;-1.7439,-4.7577,0;-3.2582,-9.0326,0;-3.476,-4.7552,0;-3.4767,-1.7564,0;0,-1.75,0;-7.5959,-4.1426,0;-5.8563,-1.6324,0;-4.5529,-3.8824,0;-7.1588,-2.3856,0;-5.8543,-4.6375,0;-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;-3.6525,-6.2935,0;-3.9727,-6.85,0;-2.2946,-8.6507,0;-4.6256,-11.1255,0;-4.284,-12.0654,0;-4.9247,-11.7662,0;-2.3619,-12.9628,0;-1.422,-12.6213,0;-1.7212,-13.262,0;-3.3442,-11.7238,0;-3.6857,-10.784,0;-1.7636,-11.6814,0;-2.7034,-12.023,0;-2.4467,-9.8017,0;-3.3866,-10.1432,0;-2.1052,-10.7415,0;-1.3113,-5.0084,0;-3.7506,-8.9455,0;

Duplicates CHEMBL5193759_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193759_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193759_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193759_p0.sdf

Formula	C₂₉H₃₅FN₄O₃
MW	506.62
InChIKey	JLZBHJGZPHUQKG-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.49
logP	7.2292
PSA	75.72
MR	147.497
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.76676
PM7_Total_Energy_ev	-6130.1533
PM7_Electronic_Energy_ev	-56343.31308
PM7_Dipole_Debye	7.55454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	526.95
PM7_COSMO_Volue_cubic_ang	630.68
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-4.6795
PM7_Electronigativity_ev	4.6795
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	2.5674428713799977
OPENEYE_Name	4-(2-ethylbutylamino)-~{N}-[3-(4-fluorophenoxy)-5-(4-pyridyloxy)phenyl]piperidine-1-carboxamide
SMILES	c1cc(ccc1Oc2cc(cc(c2)Oc3ccncc3)NC(=O)N4CCC(CC4)NCC(CC)CC)F
Canonical_SMILES	CCC(CNC1CCN(CC1)C(=O)Nc1cc(Oc2ccncc2)cc(c1)Oc1ccc(cc1)F)CC
InChI	1/C29H35FN4O3/c1-3-21(4-2)20-32-23-11-15-34(16-12-23)29(35)33-24-17-27(36-25-7-5-22(30)6-8-25)19-28(18-24)37-26-9-13-31-14-10-26/h5-10,13-14,17-19,21,23,32H,3-4,11-12,15-16,20H2,1-2H3,(H,33,35)/f/h33H
InChI_3D	1S/C29H35FN4O3/c1-3-21(4-2)20-32-23-11-15-34(16-12-23)29(35)33-24-17-27(36-25-7-5-22(30)6-8-25)19-28(18-24)37-26-9-13-31-14-10-26/h5-10,13-14,17-19,21,23,32H,3-4,11-12,15-16,20H2,1-2H3,(H,33,35)
AuxInfo	1/1/N:24,25,26,27,3,4,1,2,5,6,19,20,10,11,21,22,7,8,9,28,29,17,23,12,13,14,15,16,18,37,30,33,32,31,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;d5;s6;d7s8;s1d2;s5d6;s7d9;d8s9;s3d4;;;;s19;s20;s19s20;;;s24;s25;;s26s27s28;s10d11;s18s21s22;s12s18;s23s28;d18;s13s15;s14s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s33;/rC:-5.8563,-2.1324,0;-4.9867,-3.6337,0;-6.7261,-2.6362,0;-5.8565,-4.1375,0;-.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;-1.7425,-3.7577,0;-4.991,-2.6336,0;;-2.61,-2.2552,0;-.866,-2.25,0;-6.7306,-3.6414,0;-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;-4.4548,-11.5954,0;-1.8919,-12.792,0;-3.5149,-11.2539,0;-2.2335,-11.8522,0;-2.9166,-9.9725,0;-2.5751,-10.9123,0;0,2.0104,0;-2.6121,-6.2565,0;-1.7439,-4.7577,0;-3.2582,-9.0326,0;-3.476,-4.7552,0;-3.4767,-1.7564,0;0,-1.75,0;-7.5959,-4.1426,0;-5.8563,-1.6324,0;-4.5529,-3.8824,0;-7.1588,-2.3856,0;-5.8543,-4.6375,0;-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;-3.6525,-6.2935,0;-3.9727,-6.85,0;-2.2946,-8.6507,0;-4.6256,-11.1255,0;-4.284,-12.0654,0;-4.9247,-11.7662,0;-2.3619,-12.9628,0;-1.422,-12.6213,0;-1.7212,-13.262,0;-3.3442,-11.7238,0;-3.6857,-10.784,0;-1.7636,-11.6814,0;-2.7034,-12.023,0;-2.4467,-9.8017,0;-3.3866,-10.1432,0;-2.1052,-10.7415,0;-1.3113,-5.0084,0;-3.7506,-8.9455,0;
Duplicates	CHEMBL5193759_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193759_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193759_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193759_p0.sdf