CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193759_p7 (2536297)

Formula C₂₉H₃₆FN₄O₃

MW 507.63

InChIKey JLZBHJGZPHUQKG-BWRMUFAZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.49

logP 5.8121

PSA 80.3

MR 148.755

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.65194

PM7_Total_Energy_ev -6137.51109

PM7_Electronic_Energy_ev -56888.08345

PM7_Dipole_Debye 33.02229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.893

PM7_LUMO_Energy_ev -3.57

PM7_COSMO_Area_square_ang 526.11

PM7_COSMO_Volue_cubic_ang 632.47

PM7_Electron_Affinity_ev 3.57

PM7_Ionization_Energy_ev 10.893

PM7_Energy_Gap_ev 7.323

PM7_Global_Hardness_ev 3.6615

PM7_Global_Softness_ev 0.27311211252219036

PM7_Chemical_Potential_ev -7.2315

PM7_Electronigativity_ev 7.2315

PM7_Back_Donation_Energy_ev -0.915375

PM7_Electrophilicity_ev 7.141143281442032

OPENEYE_Name 2-ethylbutyl-[1-[[3-(4-fluorophenoxy)-5-(4-pyridyloxy)phenyl]carbamoyl]-4-piperidyl]ammonium

SMILES c1cc(ccc1Oc2cc(cc(c2)Oc3ccncc3)NC(=O)N4CCC(CC4)[NH2+]CC(CC)CC)F

Canonical_SMILES CCC(C[NH2+]C1CCN(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)/p+1/fC29H36FN4O3/h32-33H/q+1

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)/p+1

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:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;6.5584,-9.852,0;6.3132,-12.6698,0;5.7926,-10.4952,0;5.6701,-11.9041,0;4.3837,-10.3726,0;5.0269,-11.1384,0;0,2.0104,0;2.6121,-6.2565,0;1.7439,-4.7577,0;3.7406,-9.6069,0;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;3.6526,-6.2935,0;3.9727,-6.85,0;2.2946,-8.6507,0;6.2368,-9.4692,0;6.8799,-10.2349,0;6.9412,-9.5305,0;6.6961,-12.3483,0;5.9303,-12.9914,0;6.6348,-13.0527,0;6.1142,-10.8781,0;5.4711,-10.1123,0;5.2872,-12.2257,0;6.0529,-11.5825,0;4.0009,-10.6942,0;4.7666,-10.0511,0;4.644,-11.4599,0;1.3113,-5.0084,0;4.1234,-9.2853,0;3.3577,-9.9285,0;

Duplicates CHEMBL5193759_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193759_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193759_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193759_p7.sdf

Formula	C₂₉H₃₆FN₄O₃
MW	507.63
InChIKey	JLZBHJGZPHUQKG-BWRMUFAZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.49
logP	5.8121
PSA	80.3
MR	148.755
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.65194
PM7_Total_Energy_ev	-6137.51109
PM7_Electronic_Energy_ev	-56888.08345
PM7_Dipole_Debye	33.02229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.893
PM7_LUMO_Energy_ev	-3.57
PM7_COSMO_Area_square_ang	526.11
PM7_COSMO_Volue_cubic_ang	632.47
PM7_Electron_Affinity_ev	3.57
PM7_Ionization_Energy_ev	10.893
PM7_Energy_Gap_ev	7.323
PM7_Global_Hardness_ev	3.6615
PM7_Global_Softness_ev	0.27311211252219036
PM7_Chemical_Potential_ev	-7.2315
PM7_Electronigativity_ev	7.2315
PM7_Back_Donation_Energy_ev	-0.915375
PM7_Electrophilicity_ev	7.141143281442032
OPENEYE_Name	2-ethylbutyl-[1-[[3-(4-fluorophenoxy)-5-(4-pyridyloxy)phenyl]carbamoyl]-4-piperidyl]ammonium
SMILES	c1cc(ccc1Oc2cc(cc(c2)Oc3ccncc3)NC(=O)N4CCC(CC4)[NH2+]CC(CC)CC)F
Canonical_SMILES	CCC(C[NH2+]C1CCN(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)/p+1/fC29H36FN4O3/h32-33H/q+1
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)/p+1
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:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;6.5584,-9.852,0;6.3132,-12.6698,0;5.7926,-10.4952,0;5.6701,-11.9041,0;4.3837,-10.3726,0;5.0269,-11.1384,0;0,2.0104,0;2.6121,-6.2565,0;1.7439,-4.7577,0;3.7406,-9.6069,0;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;3.6526,-6.2935,0;3.9727,-6.85,0;2.2946,-8.6507,0;6.2368,-9.4692,0;6.8799,-10.2349,0;6.9412,-9.5305,0;6.6961,-12.3483,0;5.9303,-12.9914,0;6.6348,-13.0527,0;6.1142,-10.8781,0;5.4711,-10.1123,0;5.2872,-12.2257,0;6.0529,-11.5825,0;4.0009,-10.6942,0;4.7666,-10.0511,0;4.644,-11.4599,0;1.3113,-5.0084,0;4.1234,-9.2853,0;3.3577,-9.9285,0;
Duplicates	CHEMBL5193759_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193759_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193759_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193759_p7.sdf