CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106533_p0_t1 (6898)

Formula C₂₉H₃₈F₃N₄O₃

MW 547.64

InChIKey XTHDDZXLYYZMNX-BWUHZQFLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 4

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 2

XLogP3 0

XLogP 6.94

logP 5.9882

PSA 71.8

MR 154.875

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.90145

PM7_Total_Energy_ev -7094.30272

PM7_Electronic_Energy_ev -66871.4898

PM7_Dipole_Debye 8.70358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.879

PM7_LUMO_Energy_ev -3.479

PM7_COSMO_Area_square_ang 529.26

PM7_COSMO_Volue_cubic_ang 666.92

PM7_Electron_Affinity_ev 3.479

PM7_Ionization_Energy_ev 10.879

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -7.179

PM7_Electronigativity_ev 7.179

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 6.964600135135135

OPENEYE_Name (2,4-dimethyl-1-oxo-3-pyridyl)-[4-[4-[(~{Z})-~{N}-ethoxy-~{C}-[4-(trifluoromethyl)phenyl]carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]methanone

SMILES c1cc(ccc1C(=NOCC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4c(ccn(=O)c4C)C)C)C(F)(F)F

Canonical_SMILES CCO/N=C(c1ccc(cc1)C(F)(F)F)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)ccn(=O)c1C

InChI 1/C29H37F3N4O3/c1-5-39-33-26(22-6-8-24(9-7-22)29(30,31)32)23-11-15-35(16-12-23)28(4)13-18-34(19-14-28)27(37)25-20(2)10-17-36(38)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/p+1/fC29H38F3N4O3/h35H/q+1

InChI_3D 1S/C29H37F3N4O3/c1-5-39-33-26(22-6-8-24(9-7-22)29(30,31)32)23-11-15-35(16-12-23)28(4)13-18-34(19-14-28)27(37)25-20(2)10-17-36(38)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/p+1/b33-26+

AuxInfo 1/1/N:27,24,25,26,28,1,2,3,4,7,16,17,14,15,20,21,8,18,19,10,11,5,22,6,9,12,13,23,29,37,38,39,30,32,33,31,34,35,36/E:(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)(30,31,32)/F:m/E:m/CRV:36.5/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7d9;s9;s5;s9;;;;;s14;s15;s16;s17;s12s16s17;s14s15;s10;s11;s23;;s27;s6;w12;s8d11;s13s18s19;s20s21s23;d13;d31;s28s30;s29;s29;s29;s1;s2;s3;s4;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;/rC:5.8556,8.3776,0;4.5271,7.2617,0;5.2091,9.1473,0;3.8806,8.0314,0;5.5114,7.4387,0;4.2183,8.9781,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;6.1545,6.673,0;2.3818,-.3797,0;4.7772,1.9996,0;5.6426,.4957,0;4.9115,4.2643,0;6.5421,4.857,0;3.906,1.4982,0;4.7713,-.0056,0;5.2549,3.3196,0;6.8855,3.9123,0;5.5569,5.0283,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;7.3644,1.1911,0;9.4502,8.1354,0;8.4655,7.9612,0;3.5751,9.7438,0;7.1393,6.8472,0;0,2.0104,0;3.8986,.4931,0;6.2436,3.1388,0;2.3803,-1.3797,0;0,3.0104,0;7.4808,7.7871,0;4.3408,10.387,0;2.8094,9.1007,0;2.9319,10.5095,0;6.3481,8.464,0;4.357,6.7915,0;5.3813,9.6168,0;3.3885,7.9429,0;-1.3001,.2469,0;-1.3012,1.7514,0;5.0999,2.3815,0;4.4568,2.3834,0;5.8133,.0258,0;6.1349,.5828,0;4.591,4.6481,0;4.4781,4.015,0;7.0345,4.9441,0;6.5414,5.357,0;3.7366,1.9686,0;3.4131,1.414,0;4.4509,-.3894,0;5.0929,-.3884,0;4.7623,3.234,0;5.2527,2.8196,0;7.2082,3.5304,0;7.3181,4.1629,0;5.1242,5.2789,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;7.2773,.6987,0;7.4514,1.6834,0;7.8567,1.104,0;9.3632,8.6277,0;9.5373,7.643,0;9.9426,8.2224,0;8.5526,7.4688,0;8.3784,8.4536,0;6.677,2.8894,0;

Duplicates CHEMBL106533_p0_t1;CHEMBL106533_p7_t0;CHEMBL106533_p7_t1;CHEMBL261950_p0_t1;CHEMBL261950_p7_t0;CHEMBL261950_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106533_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106533_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106533_p0_t1.sdf

Formula	C₂₉H₃₈F₃N₄O₃
MW	547.64
InChIKey	XTHDDZXLYYZMNX-BWUHZQFLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	4
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	2
XLogP3	0
XLogP	6.94
logP	5.9882
PSA	71.8
MR	154.875
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.90145
PM7_Total_Energy_ev	-7094.30272
PM7_Electronic_Energy_ev	-66871.4898
PM7_Dipole_Debye	8.70358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.879
PM7_LUMO_Energy_ev	-3.479
PM7_COSMO_Area_square_ang	529.26
PM7_COSMO_Volue_cubic_ang	666.92
PM7_Electron_Affinity_ev	3.479
PM7_Ionization_Energy_ev	10.879
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-7.179
PM7_Electronigativity_ev	7.179
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	6.964600135135135
OPENEYE_Name	(2,4-dimethyl-1-oxo-3-pyridyl)-[4-[4-[(~{Z})-~{N}-ethoxy-~{C}-[4-(trifluoromethyl)phenyl]carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]methanone
SMILES	c1cc(ccc1C(=NOCC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4c(ccn(=O)c4C)C)C)C(F)(F)F
Canonical_SMILES	CCO/N=C(c1ccc(cc1)C(F)(F)F)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)ccn(=O)c1C
InChI	1/C29H37F3N4O3/c1-5-39-33-26(22-6-8-24(9-7-22)29(30,31)32)23-11-15-35(16-12-23)28(4)13-18-34(19-14-28)27(37)25-20(2)10-17-36(38)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/p+1/fC29H38F3N4O3/h35H/q+1
InChI_3D	1S/C29H37F3N4O3/c1-5-39-33-26(22-6-8-24(9-7-22)29(30,31)32)23-11-15-35(16-12-23)28(4)13-18-34(19-14-28)27(37)25-20(2)10-17-36(38)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/p+1/b33-26+
AuxInfo	1/1/N:27,24,25,26,28,1,2,3,4,7,16,17,14,15,20,21,8,18,19,10,11,5,22,6,9,12,13,23,29,37,38,39,30,32,33,31,34,35,36/E:(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)(30,31,32)/F:m/E:m/CRV:36.5/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7d9;s9;s5;s9;;;;;s14;s15;s16;s17;s12s16s17;s14s15;s10;s11;s23;;s27;s6;w12;s8d11;s13s18s19;s20s21s23;d13;d31;s28s30;s29;s29;s29;s1;s2;s3;s4;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;/rC:5.8556,8.3776,0;4.5271,7.2617,0;5.2091,9.1473,0;3.8806,8.0314,0;5.5114,7.4387,0;4.2183,8.9781,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;6.1545,6.673,0;2.3818,-.3797,0;4.7772,1.9996,0;5.6426,.4957,0;4.9115,4.2643,0;6.5421,4.857,0;3.906,1.4982,0;4.7713,-.0056,0;5.2549,3.3196,0;6.8855,3.9123,0;5.5569,5.0283,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;7.3644,1.1911,0;9.4502,8.1354,0;8.4655,7.9612,0;3.5751,9.7438,0;7.1393,6.8472,0;0,2.0104,0;3.8986,.4931,0;6.2436,3.1388,0;2.3803,-1.3797,0;0,3.0104,0;7.4808,7.7871,0;4.3408,10.387,0;2.8094,9.1007,0;2.9319,10.5095,0;6.3481,8.464,0;4.357,6.7915,0;5.3813,9.6168,0;3.3885,7.9429,0;-1.3001,.2469,0;-1.3012,1.7514,0;5.0999,2.3815,0;4.4568,2.3834,0;5.8133,.0258,0;6.1349,.5828,0;4.591,4.6481,0;4.4781,4.015,0;7.0345,4.9441,0;6.5414,5.357,0;3.7366,1.9686,0;3.4131,1.414,0;4.4509,-.3894,0;5.0929,-.3884,0;4.7623,3.234,0;5.2527,2.8196,0;7.2082,3.5304,0;7.3181,4.1629,0;5.1242,5.2789,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;7.2773,.6987,0;7.4514,1.6834,0;7.8567,1.104,0;9.3632,8.6277,0;9.5373,7.643,0;9.9426,8.2224,0;8.5526,7.4688,0;8.3784,8.4536,0;6.677,2.8894,0;
Duplicates	CHEMBL106533_p0_t1;CHEMBL106533_p7_t0;CHEMBL106533_p7_t1;CHEMBL261950_p0_t1;CHEMBL261950_p7_t0;CHEMBL261950_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106533_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106533_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106533_p0_t1.sdf