CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109299_p7 (9986)

Formula C₂₉H₂₉F₂N₂O

MW 459.56

InChIKey KKSPKLQCAGWNKZ-BYSFPHAFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.92

logP 6.8998

PSA 29.46

MR 135.241

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.00507

PM7_Total_Energy_ev -5545.18288

PM7_Electronic_Energy_ev -49289.91908

PM7_Dipole_Debye 13.754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.46

PM7_LUMO_Energy_ev -3.727

PM7_COSMO_Area_square_ang 470

PM7_COSMO_Volue_cubic_ang 558.28

PM7_Electron_Affinity_ev 3.727

PM7_Ionization_Energy_ev 11.46

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -7.5935

PM7_Electronigativity_ev 7.5935

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 7.456516520108625

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

SMILES c1ccc2c(c1)cc([nH]2)C[NH+]3C4CCC3CC(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)[N@@H+]2Cc1cc2c([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/p+1/fC29H29F2N2O/h33H/q+1

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/p+1/t25-,26+,27-

AuxInfo 1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:;0,1.0058,0;.868,-.4978,0;12.7112,-2.2526,0;11.0658,-2.8031,0;10.1155,.0371,0;11.7609,.5876,0;.868,1.5138,0;13.0301,-3.2059,0;11.3847,-3.7564,0;9.7966,.9904,0;11.442,1.5409,0;2.6938,-.3125,0;1.736,-.0012,0;11.7306,-2.0561,0;11.0961,-.1594,0;1.736,1.0058,0;12.3685,-3.9626,0;10.4582,1.7471,0;3.2858,.5023,0;5.0997,-2.0009,0;5.1984,-2.9961,0;7.7038,-.6264,0;7.6237,-1.4841,0;6.2615,-.5628,0;6.2683,-1.7293,0;8.8054,-1.9803,0;4.2858,.5024,0;11.4134,-1.1078,0;2.6938,1.3169,0;5.2858,.5024,0;10.465,-1.425,0;12.6858,-4.9109,0;10.1409,2.6954,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;13.0419,-1.8777,0;10.576,-2.7027,0;9.7848,-.3378,0;12.2507,.4872,0;.868,2.0138,0;13.5203,-3.3042,0;11.0523,-4.1299,0;9.3064,1.0886,0;11.7744,1.9144,0;2.8483,-.788,0;4.6323,-2.1784,0;4.8063,-1.596,0;5.4859,-3.4052,0;4.7297,-3.1702,0;7.6053,-.1362,0;8.156,-.4132,0;7.7801,-1.959,0;7.368,-1.9138,0;6.473,-.1097,0;6.5185,-2.1622,0;8.7868,-2.4799,0;4.2858,1.0024,0;4.2858,.0024,0;11.8875,-.9491,0;2.8483,1.7924,0;5.4872,.9601,0;

Duplicates CHEMBL109299_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109299_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109299_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109299_p7.sdf

Formula	C₂₉H₂₉F₂N₂O
MW	459.56
InChIKey	KKSPKLQCAGWNKZ-BYSFPHAFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.92
logP	6.8998
PSA	29.46
MR	135.241
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.00507
PM7_Total_Energy_ev	-5545.18288
PM7_Electronic_Energy_ev	-49289.91908
PM7_Dipole_Debye	13.754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.46
PM7_LUMO_Energy_ev	-3.727
PM7_COSMO_Area_square_ang	470
PM7_COSMO_Volue_cubic_ang	558.28
PM7_Electron_Affinity_ev	3.727
PM7_Ionization_Energy_ev	11.46
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-7.5935
PM7_Electronigativity_ev	7.5935
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	7.456516520108625
OPENEYE_Name	2-[[(1~{R},5~{S})-3-[bis(4-fluorophenyl)methoxy]-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-1~{H}-indole
SMILES	c1ccc2c(c1)cc([nH]2)C[NH+]3C4CCC3CC(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)[N@@H+]2Cc1cc2c([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/p+1/fC29H29F2N2O/h33H/q+1
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/p+1/t25-,26+,27-
AuxInfo	1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:;0,1.0058,0;.868,-.4978,0;12.7112,-2.2526,0;11.0658,-2.8031,0;10.1155,.0371,0;11.7609,.5876,0;.868,1.5138,0;13.0301,-3.2059,0;11.3847,-3.7564,0;9.7966,.9904,0;11.442,1.5409,0;2.6938,-.3125,0;1.736,-.0012,0;11.7306,-2.0561,0;11.0961,-.1594,0;1.736,1.0058,0;12.3685,-3.9626,0;10.4582,1.7471,0;3.2858,.5023,0;5.0997,-2.0009,0;5.1984,-2.9961,0;7.7038,-.6264,0;7.6237,-1.4841,0;6.2615,-.5628,0;6.2683,-1.7293,0;8.8054,-1.9803,0;4.2858,.5024,0;11.4134,-1.1078,0;2.6938,1.3169,0;5.2858,.5024,0;10.465,-1.425,0;12.6858,-4.9109,0;10.1409,2.6954,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;13.0419,-1.8777,0;10.576,-2.7027,0;9.7848,-.3378,0;12.2507,.4872,0;.868,2.0138,0;13.5203,-3.3042,0;11.0523,-4.1299,0;9.3064,1.0886,0;11.7744,1.9144,0;2.8483,-.788,0;4.6323,-2.1784,0;4.8063,-1.596,0;5.4859,-3.4052,0;4.7297,-3.1702,0;7.6053,-.1362,0;8.156,-.4132,0;7.7801,-1.959,0;7.368,-1.9138,0;6.473,-.1097,0;6.5185,-2.1622,0;8.7868,-2.4799,0;4.2858,1.0024,0;4.2858,.0024,0;11.8875,-.9491,0;2.8483,1.7924,0;5.4872,.9601,0;
Duplicates	CHEMBL109299_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109299_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109299_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109299_p7.sdf