CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110435_p7 (11281)

Formula C₂₂H₂₆F₂NO₂

MW 374.45

InChIKey KFPZVRTVZVHBSM-WIWMITGWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 4.9134

PSA 35.07

MR 104.695

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.2718

PM7_Total_Energy_ev -4754.17081

PM7_Electronic_Energy_ev -37341.98198

PM7_Dipole_Debye 23.64487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.408

PM7_LUMO_Energy_ev -3.484

PM7_COSMO_Area_square_ang 391.79

PM7_COSMO_Volue_cubic_ang 458.54

PM7_Electron_Affinity_ev 3.484

PM7_Ionization_Energy_ev 11.408

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -7.446

PM7_Electronigativity_ev 7.446

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 6.996834427057042

OPENEYE_Name (1~{S},5~{R})-3-[2-[bis(4-fluorophenyl)methoxy]ethoxy]-8-azoniabicyclo[3.2.1]octane

SMILES c1cc(ccc1C(c2ccc(cc2)F)OCCOC3CC4CCC(C3)[NH2+]4)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)OCCO[C@@H]1C[C@H]2CC[C@@H](C1)[NH2+]2

InChI 1/C22H25F2NO2/c23-17-5-1-15(2-6-17)22(16-3-7-18(24)8-4-16)27-12-11-26-21-13-19-9-10-20(14-21)25-19/h1-8,19-22,25H,9-14H2/p+1/fC22H26F2NO2/h25H/q+1

InChI_3D 1S/C22H25F2NO2/c23-17-5-1-15(2-6-17)22(16-3-7-18(24)8-4-16)27-12-11-26-21-13-19-9-10-20(14-21)25-19/h1-8,19-22,25H,9-14H2/p+1/t19-,20+,21-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,20,21,15,16,9,10,11,12,17,18,19,22,26,27,23,24,25/E:(1,2,3,4)(5,6,7,8)(9,10)(13,14)(15,16)(17,18)(19,20)(23,24)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;;;s13s15;s14s16;s15s16;;s20;s9s10;s17s18;s19s20;s21s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s23;/rC:5.5592,-2.4011,0;3.8458,-2.1284,0;4.3165,.8294,0;6.0299,.5567,0;5.4012,-3.3938,0;3.6878,-3.1211,0;4.4745,1.8221,0;6.1879,1.5494,0;4.7807,-1.7735,0;5.095,.2017,0;4.4647,-3.7589,0;5.411,2.1871,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;1.9751,-.3144,0;2.9627,-.4715,0;4.9379,-.7859,0;-1.9728,3.8288,0;.9876,-.1572,0;3.9503,-.6287,0;4.3075,-4.7464,0;5.5682,3.1747,0;6.0259,-2.2216,0;3.4579,-1.8129,0;3.8498,.6498,0;6.4178,.2411,0;5.7905,-3.7076,0;3.2203,-3.2986,0;4.0852,2.1359,0;6.6554,1.7268,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;1.8966,-.8081,0;2.0537,.1794,0;3.0413,.0223,0;2.8841,-.9653,0;5.4316,-.8645,0;-2.4162,4.06,0;-1.5826,4.1415,0;

Duplicates CHEMBL110435_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110435_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110435_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110435_p7.sdf

Formula	C₂₂H₂₆F₂NO₂
MW	374.45
InChIKey	KFPZVRTVZVHBSM-WIWMITGWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	4.9134
PSA	35.07
MR	104.695
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.2718
PM7_Total_Energy_ev	-4754.17081
PM7_Electronic_Energy_ev	-37341.98198
PM7_Dipole_Debye	23.64487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.408
PM7_LUMO_Energy_ev	-3.484
PM7_COSMO_Area_square_ang	391.79
PM7_COSMO_Volue_cubic_ang	458.54
PM7_Electron_Affinity_ev	3.484
PM7_Ionization_Energy_ev	11.408
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-7.446
PM7_Electronigativity_ev	7.446
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	6.996834427057042
OPENEYE_Name	(1~{S},5~{R})-3-[2-[bis(4-fluorophenyl)methoxy]ethoxy]-8-azoniabicyclo[3.2.1]octane
SMILES	c1cc(ccc1C(c2ccc(cc2)F)OCCOC3CC4CCC(C3)[NH2+]4)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)OCCO[C@@H]1C[C@H]2CC[C@@H](C1)[NH2+]2
InChI	1/C22H25F2NO2/c23-17-5-1-15(2-6-17)22(16-3-7-18(24)8-4-16)27-12-11-26-21-13-19-9-10-20(14-21)25-19/h1-8,19-22,25H,9-14H2/p+1/fC22H26F2NO2/h25H/q+1
InChI_3D	1S/C22H25F2NO2/c23-17-5-1-15(2-6-17)22(16-3-7-18(24)8-4-16)27-12-11-26-21-13-19-9-10-20(14-21)25-19/h1-8,19-22,25H,9-14H2/p+1/t19-,20+,21-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,20,21,15,16,9,10,11,12,17,18,19,22,26,27,23,24,25/E:(1,2,3,4)(5,6,7,8)(9,10)(13,14)(15,16)(17,18)(19,20)(23,24)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;;;s13s15;s14s16;s15s16;;s20;s9s10;s17s18;s19s20;s21s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s23;/rC:5.5592,-2.4011,0;3.8458,-2.1284,0;4.3165,.8294,0;6.0299,.5567,0;5.4012,-3.3938,0;3.6878,-3.1211,0;4.4745,1.8221,0;6.1879,1.5494,0;4.7807,-1.7735,0;5.095,.2017,0;4.4647,-3.7589,0;5.411,2.1871,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;1.9751,-.3144,0;2.9627,-.4715,0;4.9379,-.7859,0;-1.9728,3.8288,0;.9876,-.1572,0;3.9503,-.6287,0;4.3075,-4.7464,0;5.5682,3.1747,0;6.0259,-2.2216,0;3.4579,-1.8129,0;3.8498,.6498,0;6.4178,.2411,0;5.7905,-3.7076,0;3.2203,-3.2986,0;4.0852,2.1359,0;6.6554,1.7268,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;1.8966,-.8081,0;2.0537,.1794,0;3.0413,.0223,0;2.8841,-.9653,0;5.4316,-.8645,0;-2.4162,4.06,0;-1.5826,4.1415,0;
Duplicates	CHEMBL110435_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110435_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110435_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110435_p7.sdf