CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106533_p0_t0 (6897)

Formula C₂₉H₃₇F₃N₄O₃

MW 546.64

InChIKey XTHDDZXLYYZMNX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.66

logP 5.0885

PSA 68.61

MR 157.186

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.99482

PM7_Total_Energy_ev -7087.3214

PM7_Electronic_Energy_ev -66442.3258

PM7_Dipole_Debye 4.46414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 529.37

PM7_COSMO_Volue_cubic_ang 663.02

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 3.007306824012314

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

SMILES c1cc(ccc1C(=NOCC)C2CCN(CC2)C3(CCN(CC3)C(=O)c4c(cc[n+](c4C)[O-])C)C)C(F)(F)F

Canonical_SMILES CCO/N=C(c1ccc(cc1)C(F)(F)F)/[C@@H]1CCN(CC1)[C@]1(C)CCN(CC1)C(=O)C1C(C)CCN(C1C)O

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

InChI_3D 1S/C29H43F3N4O3/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/h6-9,20-21,23,25,38H,5,10-19H2,1-4H3/b33-26+

AuxInfo 1/0/N:27,24,25,26,28,1,2,3,4,5,14,15,16,17,18,19,6,20,21,10,11,7,22,9,8,12,13,23,29,37,38,39,30,32,33,31,35,34,36/E:(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)(30,31,32)/CRV:36.5/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s3d4;s5d8;s8;s7;s8;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s10;s11;s23;;s27;s9;w12;s6d11;s13s20s21;s18s19s23;s31;d13;s28s30;s29;s29;s29;s1;s2;s3;s4;s5;s6;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;/rC:12.5915,1.7138,0;11.7218,.2125,0;13.4613,1.21,0;12.5916,-.2913,0;-.8675,.4975,0;-.8675,1.5027,0;11.7262,1.2125,0;.8675,.4975,0;13.4658,.2048,0;;.8675,1.5027,0;10.8609,1.7138,0;2.3818,-.3797,0;8.7031,.0734,0;9.0052,1.7819,0;5.6426,.4957,0;4.7772,1.9996,0;7.7133,.2484,0;8.0154,1.9569,0;4.7713,-.0056,0;3.906,1.4982,0;9.3441,.841,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;6.2436,3.1388,0;11.732,5.2125,0;11.7305,4.2125,0;14.3311,-.2964,0;10.8623,2.7138,0;0,2.0104,0;3.8986,.4931,0;7.3644,1.1911,0;0,3.0104,0;2.3803,-1.3797,0;11.7291,3.2125,0;14.8323,.5689,0;13.8298,-1.1617,0;15.1964,-.7977,0;12.5915,2.2138,0;11.2881,-.0362,0;13.8939,1.4606,0;12.5894,-.7913,0;-1.3001,.2469,0;-1.3012,1.7514,0;9.1365,-.176,0;8.5323,-.3965,0;9.0059,2.2819,0;9.4978,1.8675,0;6.1349,.5828,0;5.8133,.0258,0;4.4568,2.3834,0;5.0999,2.3815,0;7.714,-.2516,0;7.2212,.1599,0;7.5835,2.2088,0;8.1875,2.4263,0;5.0929,-.3884,0;4.4509,-.3894,0;3.4131,1.414,0;3.7366,1.9686,0;9.6656,.4581,0;.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;5.7742,3.3109,0;6.713,2.9666,0;6.4158,3.6082,0;12.232,5.2118,0;11.232,5.2133,0;11.7327,5.7125,0;11.2305,4.2133,0;12.2305,4.2118,0;

Duplicates CHEMBL106533_p0_t0;CHEMBL261950_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106533_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106533_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106533_p0_t0.sdf

Formula	C₂₉H₃₇F₃N₄O₃
MW	546.64
InChIKey	XTHDDZXLYYZMNX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.66
logP	5.0885
PSA	68.61
MR	157.186
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.99482
PM7_Total_Energy_ev	-7087.3214
PM7_Electronic_Energy_ev	-66442.3258
PM7_Dipole_Debye	4.46414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	529.37
PM7_COSMO_Volue_cubic_ang	663.02
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	3.007306824012314
OPENEYE_Name	(2,4-dimethyl-1-oxido-pyridin-1-ium-3-yl)-[4-[4-[(~{Z})-~{N}-ethoxy-~{C}-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone
SMILES	c1cc(ccc1C(=NOCC)C2CCN(CC2)C3(CCN(CC3)C(=O)c4c(cc[n+](c4C)[O-])C)C)C(F)(F)F
Canonical_SMILES	CCO/N=C(c1ccc(cc1)C(F)(F)F)/[C@@H]1CCN(CC1)[C@]1(C)CCN(CC1)C(=O)C1C(C)CCN(C1C)O
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
InChI_3D	1S/C29H43F3N4O3/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/h6-9,20-21,23,25,38H,5,10-19H2,1-4H3/b33-26+
AuxInfo	1/0/N:27,24,25,26,28,1,2,3,4,5,14,15,16,17,18,19,6,20,21,10,11,7,22,9,8,12,13,23,29,37,38,39,30,32,33,31,35,34,36/E:(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)(30,31,32)/CRV:36.5/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s3d4;s5d8;s8;s7;s8;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s10;s11;s23;;s27;s9;w12;s6d11;s13s20s21;s18s19s23;s31;d13;s28s30;s29;s29;s29;s1;s2;s3;s4;s5;s6;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;/rC:12.5915,1.7138,0;11.7218,.2125,0;13.4613,1.21,0;12.5916,-.2913,0;-.8675,.4975,0;-.8675,1.5027,0;11.7262,1.2125,0;.8675,.4975,0;13.4658,.2048,0;;.8675,1.5027,0;10.8609,1.7138,0;2.3818,-.3797,0;8.7031,.0734,0;9.0052,1.7819,0;5.6426,.4957,0;4.7772,1.9996,0;7.7133,.2484,0;8.0154,1.9569,0;4.7713,-.0056,0;3.906,1.4982,0;9.3441,.841,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;6.2436,3.1388,0;11.732,5.2125,0;11.7305,4.2125,0;14.3311,-.2964,0;10.8623,2.7138,0;0,2.0104,0;3.8986,.4931,0;7.3644,1.1911,0;0,3.0104,0;2.3803,-1.3797,0;11.7291,3.2125,0;14.8323,.5689,0;13.8298,-1.1617,0;15.1964,-.7977,0;12.5915,2.2138,0;11.2881,-.0362,0;13.8939,1.4606,0;12.5894,-.7913,0;-1.3001,.2469,0;-1.3012,1.7514,0;9.1365,-.176,0;8.5323,-.3965,0;9.0059,2.2819,0;9.4978,1.8675,0;6.1349,.5828,0;5.8133,.0258,0;4.4568,2.3834,0;5.0999,2.3815,0;7.714,-.2516,0;7.2212,.1599,0;7.5835,2.2088,0;8.1875,2.4263,0;5.0929,-.3884,0;4.4509,-.3894,0;3.4131,1.414,0;3.7366,1.9686,0;9.6656,.4581,0;.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;5.7742,3.3109,0;6.713,2.9666,0;6.4158,3.6082,0;12.232,5.2118,0;11.232,5.2133,0;11.7327,5.7125,0;11.2305,4.2133,0;12.2305,4.2118,0;
Duplicates	CHEMBL106533_p0_t0;CHEMBL261950_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106533_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106533_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106533_p0_t0.sdf