CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187429_p7 (2529343)

Formula C₂₁H₂₇FNO₂

MW 344.45

InChIKey DGDPBRUTRCRWFD-QYNQGTDPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.476

PSA 22.9

MR 102.898

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.2469

PM7_Total_Energy_ev -4179.58394

PM7_Electronic_Energy_ev -34813.00166

PM7_Dipole_Debye 7.94416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.959

PM7_LUMO_Energy_ev -3.833

PM7_COSMO_Area_square_ang 348.33

PM7_COSMO_Volue_cubic_ang 450.21

PM7_Electron_Affinity_ev 3.833

PM7_Ionization_Energy_ev 11.959

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -7.896

PM7_Electronigativity_ev 7.896

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 7.672509968003938

OPENEYE_Name (1~{S},3~{S})-1-[(3-fluoro-4-methoxy-phenyl)methyl]-3-(p-tolylmethoxy)piperidin-1-ium

SMILES c1cc(ccc1C)COC2CCC[NH+](C2)Cc3ccc(c(c3)F)OC

Canonical_SMILES COc1ccc(cc1F)C[N@@H+]1CCC[C@@H](C1)OCc1ccc(cc1)C

InChI 1/C21H26FNO2/c1-16-5-7-17(8-6-16)15-25-19-4-3-11-23(14-19)13-18-9-10-21(24-2)20(22)12-18/h5-10,12,19H,3-4,11,13-15H2,1-2H3/p+1/fC21H27FNO2/h23H/q+1

InChI_3D 1S/C21H26FNO2/c1-16-5-7-17(8-6-16)15-25-19-4-3-11-23(14-19)13-18-9-10-21(24-2)20(22)12-18/h5-10,12,19H,3-4,11,13-15H2,1-2H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:18,19,13,14,1,2,3,4,5,6,15,7,20,16,21,8,9,10,17,12,11,25,22,23,24/E:(5,6)(7,8)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;s13;s13;;s14s16;s8;;s10;s9;s15s16s20;s11s19;s17s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:6.2011,.5519,0;5.9015,2.2608,0;5.211,.3783,0;4.9114,2.0873,0;-1.433,5.0544,0;-2.074,5.822,0;-2.7616,3.9385,0;6.5414,1.4923,0;4.5612,1.1451,0;-1.7718,4.1135,0;-3.0638,5.647,0;-3.4127,4.7043,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.5263,1.665,0;-4.69,6.2433,0;-1.1275,3.3488,0;3.5762,.9724,0;0,2.0104,0;-3.7047,6.4146,0;2.5912,.7997,0;-4.3974,4.5301,0;6.5227,.169,0;6.0737,2.7303,0;5.041,-.0919,0;4.5915,2.4715,0;-.9406,5.1415,0;-1.9025,6.2917,0;-2.931,3.468,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;7.44,2.1575,0;7.6127,1.1725,0;8.0188,1.7513,0;-4.6043,5.7507,0;-4.7756,6.7359,0;-5.1826,6.1577,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.6625,.4799,0;3.4898,1.4649,0;.3221,2.3928,0;

Duplicates CHEMBL5187429_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187429_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187429_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187429_p7.sdf

Formula	C₂₁H₂₇FNO₂
MW	344.45
InChIKey	DGDPBRUTRCRWFD-QYNQGTDPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.476
PSA	22.9
MR	102.898
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.2469
PM7_Total_Energy_ev	-4179.58394
PM7_Electronic_Energy_ev	-34813.00166
PM7_Dipole_Debye	7.94416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.959
PM7_LUMO_Energy_ev	-3.833
PM7_COSMO_Area_square_ang	348.33
PM7_COSMO_Volue_cubic_ang	450.21
PM7_Electron_Affinity_ev	3.833
PM7_Ionization_Energy_ev	11.959
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-7.896
PM7_Electronigativity_ev	7.896
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	7.672509968003938
OPENEYE_Name	(1~{S},3~{S})-1-[(3-fluoro-4-methoxy-phenyl)methyl]-3-(p-tolylmethoxy)piperidin-1-ium
SMILES	c1cc(ccc1C)COC2CCC[NH+](C2)Cc3ccc(c(c3)F)OC
Canonical_SMILES	COc1ccc(cc1F)C[N@@H+]1CCC[C@@H](C1)OCc1ccc(cc1)C
InChI	1/C21H26FNO2/c1-16-5-7-17(8-6-16)15-25-19-4-3-11-23(14-19)13-18-9-10-21(24-2)20(22)12-18/h5-10,12,19H,3-4,11,13-15H2,1-2H3/p+1/fC21H27FNO2/h23H/q+1
InChI_3D	1S/C21H26FNO2/c1-16-5-7-17(8-6-16)15-25-19-4-3-11-23(14-19)13-18-9-10-21(24-2)20(22)12-18/h5-10,12,19H,3-4,11,13-15H2,1-2H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:18,19,13,14,1,2,3,4,5,6,15,7,20,16,21,8,9,10,17,12,11,25,22,23,24/E:(5,6)(7,8)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;s13;s13;;s14s16;s8;;s10;s9;s15s16s20;s11s19;s17s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:6.2011,.5519,0;5.9015,2.2608,0;5.211,.3783,0;4.9114,2.0873,0;-1.433,5.0544,0;-2.074,5.822,0;-2.7616,3.9385,0;6.5414,1.4923,0;4.5612,1.1451,0;-1.7718,4.1135,0;-3.0638,5.647,0;-3.4127,4.7043,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.5263,1.665,0;-4.69,6.2433,0;-1.1275,3.3488,0;3.5762,.9724,0;0,2.0104,0;-3.7047,6.4146,0;2.5912,.7997,0;-4.3974,4.5301,0;6.5227,.169,0;6.0737,2.7303,0;5.041,-.0919,0;4.5915,2.4715,0;-.9406,5.1415,0;-1.9025,6.2917,0;-2.931,3.468,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;7.44,2.1575,0;7.6127,1.1725,0;8.0188,1.7513,0;-4.6043,5.7507,0;-4.7756,6.7359,0;-5.1826,6.1577,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.6625,.4799,0;3.4898,1.4649,0;.3221,2.3928,0;
Duplicates	CHEMBL5187429_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187429_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187429_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187429_p7.sdf