CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198862_p0 (2541808)

Formula C₂₈H₃₉FN₄O₃

MW 498.64

InChIKey VMMZTSPODIBJBF-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.4537

PSA 65.12

MR 143.723

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.59097

PM7_Total_Energy_ev -6061.94549

PM7_Electronic_Energy_ev -57527.45813

PM7_Dipole_Debye 6.86199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.513

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 533.48

PM7_COSMO_Volue_cubic_ang 633.14

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 8.513

PM7_Energy_Gap_ev 8.263

PM7_Global_Hardness_ev 4.1315

PM7_Global_Softness_ev 0.2420428415829602

PM7_Chemical_Potential_ev -4.3815

PM7_Electronigativity_ev 4.3815

PM7_Back_Donation_Energy_ev -1.032875

PM7_Electrophilicity_ev 2.3233138387994674

OPENEYE_Name 2-[4-[(4-fluorophenyl)methyl-[(4-isobutoxyphenyl)methylcarbamoyl]amino]-1-piperidyl]-~{N},~{N}-dimethyl-acetamide

SMILES c1cc(ccc1CNC(=O)N(C2CCN(CC2)CC(=O)N(C)C)Cc3ccc(cc3)F)OCC(C)C

Canonical_SMILES CC(COc1ccc(cc1)CNC(=O)N(C1CCN(CC1)CC(=O)N(C)C)Cc1ccc(cc1)F)C

InChI 1/C28H39FN4O3/c1-21(2)20-36-26-11-7-22(8-12-26)17-30-28(35)33(18-23-5-9-24(29)10-6-23)25-13-15-32(16-14-25)19-27(34)31(3)4/h5-12,21,25H,13-20H2,1-4H3,(H,30,35)/f/h30H

InChI_3D 1S/C28H39FN4O3/c1-21(2)20-36-26-11-7-22(8-12-26)17-30-28(35)33(18-23-5-9-24(29)10-6-23)25-13-15-32(16-14-25)19-27(34)31(3)4/h5-12,21,25H,13-20H2,1-4H3,(H,30,35)

AuxInfo 1/1/N:20,21,22,23,3,4,1,2,7,8,5,6,15,16,17,18,24,25,26,27,28,9,10,12,19,11,13,14,36,30,31,29,32,33,34,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s15;s16;s15s16;;;;;s9;s10;s13;;s20s21s27;s17s18s26;s14s24;s13s22s23;s14s19s25;d13;d14;s11s27;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;/rC:-.7302,-4.5213,0;.8996,-5.1162,0;2.9522,.5191,0;3.2518,-1.1898,0;-1.0749,-5.4655,0;.5549,-6.0605,0;3.9423,.6927,0;4.2419,-1.0162,0;.2553,-4.3514,0;2.612,-.4213,0;-.4341,-6.2399,0;4.5922,-.0741,0;0,4.0104,0;.2991,-1.706,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.9197,-6.5397,0;-2.5743,-8.5096,0;-1.7321,4.0104,0;-.866,5.5104,0;.5982,-3.4121,0;1.627,-.594,0;0,3.0104,0;-1.762,-7.352,0;-2.747,-7.5247,0;0,2.0104,0;.9412,-2.4727,0;-.866,4.5104,0;.642,-.7667,0;.866,4.5104,0;-.6859,-1.8787,0;-.777,-7.1793,0;5.5772,.0986,0;-1.0507,-4.1375,0;1.392,-5.0292,0;2.6306,.902,0;3.0797,-1.6593,0;-1.5677,-5.5504,0;.877,-6.4429,0;4.1124,1.1629,0;4.5618,-1.4005,0;-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;-2.4272,-6.4533,0;-3.4122,-6.626,0;-3.006,-6.0472,0;-3.0668,-8.596,0;-2.0818,-8.4233,0;-2.488,-9.0021,0;-1.4821,3.5774,0;-1.9821,4.4434,0;-2.1651,3.7604,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;1.0679,-3.5835,0;.1286,-3.2406,0;1.7134,-1.0865,0;1.5407,-.1015,0;.5,3.0104,0;-.5,3.0104,0;-1.6757,-7.8445,0;-1.8484,-6.8595,0;-3.2395,-7.611,0;1.4337,-2.3863,0;

Duplicates CHEMBL5198862_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198862_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198862_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198862_p0.sdf

Formula	C₂₈H₃₉FN₄O₃
MW	498.64
InChIKey	VMMZTSPODIBJBF-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.4537
PSA	65.12
MR	143.723
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.59097
PM7_Total_Energy_ev	-6061.94549
PM7_Electronic_Energy_ev	-57527.45813
PM7_Dipole_Debye	6.86199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.513
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	533.48
PM7_COSMO_Volue_cubic_ang	633.14
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	8.513
PM7_Energy_Gap_ev	8.263
PM7_Global_Hardness_ev	4.1315
PM7_Global_Softness_ev	0.2420428415829602
PM7_Chemical_Potential_ev	-4.3815
PM7_Electronigativity_ev	4.3815
PM7_Back_Donation_Energy_ev	-1.032875
PM7_Electrophilicity_ev	2.3233138387994674
OPENEYE_Name	2-[4-[(4-fluorophenyl)methyl-[(4-isobutoxyphenyl)methylcarbamoyl]amino]-1-piperidyl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc(ccc1CNC(=O)N(C2CCN(CC2)CC(=O)N(C)C)Cc3ccc(cc3)F)OCC(C)C
Canonical_SMILES	CC(COc1ccc(cc1)CNC(=O)N(C1CCN(CC1)CC(=O)N(C)C)Cc1ccc(cc1)F)C
InChI	1/C28H39FN4O3/c1-21(2)20-36-26-11-7-22(8-12-26)17-30-28(35)33(18-23-5-9-24(29)10-6-23)25-13-15-32(16-14-25)19-27(34)31(3)4/h5-12,21,25H,13-20H2,1-4H3,(H,30,35)/f/h30H
InChI_3D	1S/C28H39FN4O3/c1-21(2)20-36-26-11-7-22(8-12-26)17-30-28(35)33(18-23-5-9-24(29)10-6-23)25-13-15-32(16-14-25)19-27(34)31(3)4/h5-12,21,25H,13-20H2,1-4H3,(H,30,35)
AuxInfo	1/1/N:20,21,22,23,3,4,1,2,7,8,5,6,15,16,17,18,24,25,26,27,28,9,10,12,19,11,13,14,36,30,31,29,32,33,34,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s15;s16;s15s16;;;;;s9;s10;s13;;s20s21s27;s17s18s26;s14s24;s13s22s23;s14s19s25;d13;d14;s11s27;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;/rC:-.7302,-4.5213,0;.8996,-5.1162,0;2.9522,.5191,0;3.2518,-1.1898,0;-1.0749,-5.4655,0;.5549,-6.0605,0;3.9423,.6927,0;4.2419,-1.0162,0;.2553,-4.3514,0;2.612,-.4213,0;-.4341,-6.2399,0;4.5922,-.0741,0;0,4.0104,0;.2991,-1.706,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.9197,-6.5397,0;-2.5743,-8.5096,0;-1.7321,4.0104,0;-.866,5.5104,0;.5982,-3.4121,0;1.627,-.594,0;0,3.0104,0;-1.762,-7.352,0;-2.747,-7.5247,0;0,2.0104,0;.9412,-2.4727,0;-.866,4.5104,0;.642,-.7667,0;.866,4.5104,0;-.6859,-1.8787,0;-.777,-7.1793,0;5.5772,.0986,0;-1.0507,-4.1375,0;1.392,-5.0292,0;2.6306,.902,0;3.0797,-1.6593,0;-1.5677,-5.5504,0;.877,-6.4429,0;4.1124,1.1629,0;4.5618,-1.4005,0;-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;-2.4272,-6.4533,0;-3.4122,-6.626,0;-3.006,-6.0472,0;-3.0668,-8.596,0;-2.0818,-8.4233,0;-2.488,-9.0021,0;-1.4821,3.5774,0;-1.9821,4.4434,0;-2.1651,3.7604,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;1.0679,-3.5835,0;.1286,-3.2406,0;1.7134,-1.0865,0;1.5407,-.1015,0;.5,3.0104,0;-.5,3.0104,0;-1.6757,-7.8445,0;-1.8484,-6.8595,0;-3.2395,-7.611,0;1.4337,-2.3863,0;
Duplicates	CHEMBL5198862_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198862_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198862_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198862_p0.sdf