CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198862_p7 (2541809)

Formula C₂₈H₄₀FN₄O₃

MW 499.65

InChIKey VMMZTSPODIBJBF-UDJJFCTQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.6679

PSA 66.32

MR 144.685

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.96868

PM7_Total_Energy_ev -6069.85196

PM7_Electronic_Energy_ev -58620.06226

PM7_Dipole_Debye 20.77354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.598

PM7_LUMO_Energy_ev -3.539

PM7_COSMO_Area_square_ang 529.83

PM7_COSMO_Volue_cubic_ang 639.73

PM7_Electron_Affinity_ev 3.539

PM7_Ionization_Energy_ev 10.598

PM7_Energy_Gap_ev 7.059

PM7_Global_Hardness_ev 3.5295

PM7_Global_Softness_ev 0.2833262501770789

PM7_Chemical_Potential_ev -7.0685

PM7_Electronigativity_ev 7.0685

PM7_Back_Donation_Energy_ev -0.882375

PM7_Electrophilicity_ev 7.078012785097039

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

SMILES c1cc(ccc1CNC(=O)N(C2CC[NH+](CC2)CC(=O)N(C)C)Cc3ccc(cc3)F)OCC(C)C

Canonical_SMILES CC(COc1ccc(cc1)CNC(=O)N([C@@H]1CC[N@H+](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)/p+1/fC28H40FN4O3/h30,32H/q+1

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)/p+1

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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-1.7718,4.1135,0;.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;-.4472,5.2295,0;-2.0759,5.8187,0;.5982,-3.4121,0;1.627,-.594,0;-1.1275,3.3488,0;-1.762,-7.352,0;-2.747,-7.5247,0;0,2.0104,0;.9412,-2.4727,0;-1.4316,5.0539,0;.642,-.7667,0;-2.7563,3.938,0;-.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;-.3594,4.7373,0;-.535,5.7217,0;.0451,5.3173,0;-1.6935,6.1408,0;-2.3981,6.2011,0;-2.4583,5.4965,0;1.0679,-3.5835,0;.1286,-3.2406,0;1.7134,-1.0865,0;1.5407,-.1015,0;-1.5099,3.0266,0;-.7451,3.6709,0;-1.6757,-7.8445,0;-1.8484,-6.8595,0;-3.2395,-7.611,0;1.4337,-2.3863,0;.3221,2.3928,0;

Duplicates CHEMBL5198862_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198862_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198862_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198862_p7.sdf

Formula	C₂₈H₄₀FN₄O₃
MW	499.65
InChIKey	VMMZTSPODIBJBF-UDJJFCTQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.6679
PSA	66.32
MR	144.685
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.96868
PM7_Total_Energy_ev	-6069.85196
PM7_Electronic_Energy_ev	-58620.06226
PM7_Dipole_Debye	20.77354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.598
PM7_LUMO_Energy_ev	-3.539
PM7_COSMO_Area_square_ang	529.83
PM7_COSMO_Volue_cubic_ang	639.73
PM7_Electron_Affinity_ev	3.539
PM7_Ionization_Energy_ev	10.598
PM7_Energy_Gap_ev	7.059
PM7_Global_Hardness_ev	3.5295
PM7_Global_Softness_ev	0.2833262501770789
PM7_Chemical_Potential_ev	-7.0685
PM7_Electronigativity_ev	7.0685
PM7_Back_Donation_Energy_ev	-0.882375
PM7_Electrophilicity_ev	7.078012785097039
OPENEYE_Name	2-[4-[(4-fluorophenyl)methyl-[(4-isobutoxyphenyl)methylcarbamoyl]amino]piperidin-1-ium-1-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc(ccc1CNC(=O)N(C2CC[NH+](CC2)CC(=O)N(C)C)Cc3ccc(cc3)F)OCC(C)C
Canonical_SMILES	CC(COc1ccc(cc1)CNC(=O)N([C@@H]1CC[N@H+](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)/p+1/fC28H40FN4O3/h30,32H/q+1
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)/p+1
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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-1.7718,4.1135,0;.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;-.4472,5.2295,0;-2.0759,5.8187,0;.5982,-3.4121,0;1.627,-.594,0;-1.1275,3.3488,0;-1.762,-7.352,0;-2.747,-7.5247,0;0,2.0104,0;.9412,-2.4727,0;-1.4316,5.0539,0;.642,-.7667,0;-2.7563,3.938,0;-.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;-.3594,4.7373,0;-.535,5.7217,0;.0451,5.3173,0;-1.6935,6.1408,0;-2.3981,6.2011,0;-2.4583,5.4965,0;1.0679,-3.5835,0;.1286,-3.2406,0;1.7134,-1.0865,0;1.5407,-.1015,0;-1.5099,3.0266,0;-.7451,3.6709,0;-1.6757,-7.8445,0;-1.8484,-6.8595,0;-3.2395,-7.611,0;1.4337,-2.3863,0;.3221,2.3928,0;
Duplicates	CHEMBL5198862_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198862_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198862_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198862_p7.sdf