CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109299_p0 (9985)

Formula C₂₉H₂₈F₂N₂O

MW 458.55

InChIKey KKSPKLQCAGWNKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.92

logP 6.6856

PSA 28.26

MR 134.279

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.45962

PM7_Total_Energy_ev -5537.90264

PM7_Electronic_Energy_ev -48950.76272

PM7_Dipole_Debye 3.25221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.367

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 466.91

PM7_COSMO_Volue_cubic_ang 557.36

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 8.367

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -4.3635

PM7_Electronigativity_ev 4.3635

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 2.3779358373922816

OPENEYE_Name 2-[[(1~{R},5~{S})-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1~{H}-indole

SMILES c1ccc2c(c1)cc([nH]2)CN3C4CCC3CC(C4)OC(c5ccc(cc5)F)c6ccc(cc6)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)O[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1cc2c([nH]1)cccc2

InChI 1/C29H28F2N2O/c30-22-9-5-19(6-10-22)29(20-7-11-23(31)12-8-20)34-27-16-25-13-14-26(17-27)33(25)18-24-15-21-3-1-2-4-28(21)32-24/h1-12,15,25-27,29,32H,13-14,16-18H2

InChI_3D 1S/C29H28F2N2O/c30-22-9-5-19(6-10-22)29(20-7-11-23(31)12-8-20)34-27-16-25-13-14-26(17-27)33(25)18-24-15-21-3-1-2-4-28(21)32-24/h1-12,15,25-27,29,32H,13-14,16-18H2/t25-,26+,27-

AuxInfo 1/0/N:1,2,3,8,4,5,6,7,9,10,11,12,21,22,13,23,24,28,15,16,14,18,19,20,25,26,27,17,29,33,34,30,31,32/E:(5,6,7,8)(9,10,11,12)(13,14)(16,17)(19,20)(22,23)(25,26)(30,31)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;;d3s13;s4d5;s6d7;d8s14;s9d10;s11d12;d13;;s21;;;s21s23;s22s24;s23s24;s20;s15s16;s17s20;s25s26s28;s27s29;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s30;/rC:;0,1.0058,0;.868,-.4978,0;11.6505,5.2159,0;11.2125,3.5371,0;8.3145,4.2932,0;8.7525,5.972,0;.868,1.5138,0;12.6232,4.9621,0;12.1852,3.2833,0;7.3419,4.5469,0;7.7799,6.2257,0;2.6938,-.3125,0;1.736,-.0012,0;10.9501,4.5021,0;9.0149,5.007,0;1.736,1.0058,0;12.8954,3.9945,0;7.0696,5.5145,0;3.2858,.5023,0;7.2807,-1.0213,0;8.1681,-1.4824,0;7.5525,1.9107,0;8.227,1.375,0;6.7111,.7375,0;7.6917,.1058,0;9.2883,2.0936,0;4.2858,.5024,0;9.9825,4.7545,0;2.6938,1.3169,0;5.2858,.5024,0;9.7301,3.7869,0;13.863,3.7421,0;6.102,5.767,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;11.5172,5.6978,0;10.8608,3.1817,0;8.4478,3.8113,0;9.1043,6.3273,0;.868,2.0138,0;12.9733,5.319,0;12.3163,2.8008,0;6.9917,4.19,0;7.6487,6.7082,0;2.8483,-.788,0;7.174,-1.5097,0;6.7813,-1.0458,0;8.6678,-1.4652,0;8.0578,-1.9701,0;7.0881,2.0961,0;7.621,2.406,0;8.7102,1.2465,0;8.4471,.926,0;6.4472,1.1622,0;8.191,.0789,0;9.6965,1.8049,0;4.2858,1.0024,0;4.2858,.0024,0;10.1088,5.2383,0;2.8483,1.7924,0;

Duplicates CHEMBL109299_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109299_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109299_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109299_p0.sdf

Formula	C₂₉H₂₈F₂N₂O
MW	458.55
InChIKey	KKSPKLQCAGWNKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.92
logP	6.6856
PSA	28.26
MR	134.279
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.45962
PM7_Total_Energy_ev	-5537.90264
PM7_Electronic_Energy_ev	-48950.76272
PM7_Dipole_Debye	3.25221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.367
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	466.91
PM7_COSMO_Volue_cubic_ang	557.36
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	8.367
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-4.3635
PM7_Electronigativity_ev	4.3635
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	2.3779358373922816
OPENEYE_Name	2-[[(1~{R},5~{S})-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1~{H}-indole
SMILES	c1ccc2c(c1)cc([nH]2)CN3C4CCC3CC(C4)OC(c5ccc(cc5)F)c6ccc(cc6)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)O[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1cc2c([nH]1)cccc2
InChI	1/C29H28F2N2O/c30-22-9-5-19(6-10-22)29(20-7-11-23(31)12-8-20)34-27-16-25-13-14-26(17-27)33(25)18-24-15-21-3-1-2-4-28(21)32-24/h1-12,15,25-27,29,32H,13-14,16-18H2
InChI_3D	1S/C29H28F2N2O/c30-22-9-5-19(6-10-22)29(20-7-11-23(31)12-8-20)34-27-16-25-13-14-26(17-27)33(25)18-24-15-21-3-1-2-4-28(21)32-24/h1-12,15,25-27,29,32H,13-14,16-18H2/t25-,26+,27-
AuxInfo	1/0/N:1,2,3,8,4,5,6,7,9,10,11,12,21,22,13,23,24,28,15,16,14,18,19,20,25,26,27,17,29,33,34,30,31,32/E:(5,6,7,8)(9,10,11,12)(13,14)(16,17)(19,20)(22,23)(25,26)(30,31)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;;d3s13;s4d5;s6d7;d8s14;s9d10;s11d12;d13;;s21;;;s21s23;s22s24;s23s24;s20;s15s16;s17s20;s25s26s28;s27s29;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s30;/rC:;0,1.0058,0;.868,-.4978,0;11.6505,5.2159,0;11.2125,3.5371,0;8.3145,4.2932,0;8.7525,5.972,0;.868,1.5138,0;12.6232,4.9621,0;12.1852,3.2833,0;7.3419,4.5469,0;7.7799,6.2257,0;2.6938,-.3125,0;1.736,-.0012,0;10.9501,4.5021,0;9.0149,5.007,0;1.736,1.0058,0;12.8954,3.9945,0;7.0696,5.5145,0;3.2858,.5023,0;7.2807,-1.0213,0;8.1681,-1.4824,0;7.5525,1.9107,0;8.227,1.375,0;6.7111,.7375,0;7.6917,.1058,0;9.2883,2.0936,0;4.2858,.5024,0;9.9825,4.7545,0;2.6938,1.3169,0;5.2858,.5024,0;9.7301,3.7869,0;13.863,3.7421,0;6.102,5.767,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;11.5172,5.6978,0;10.8608,3.1817,0;8.4478,3.8113,0;9.1043,6.3273,0;.868,2.0138,0;12.9733,5.319,0;12.3163,2.8008,0;6.9917,4.19,0;7.6487,6.7082,0;2.8483,-.788,0;7.174,-1.5097,0;6.7813,-1.0458,0;8.6678,-1.4652,0;8.0578,-1.9701,0;7.0881,2.0961,0;7.621,2.406,0;8.7102,1.2465,0;8.4471,.926,0;6.4472,1.1622,0;8.191,.0789,0;9.6965,1.8049,0;4.2858,1.0024,0;4.2858,.0024,0;10.1088,5.2383,0;2.8483,1.7924,0;
Duplicates	CHEMBL109299_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109299_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109299_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109299_p0.sdf