CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189986_p7 (2532140)

Formula C₂₁H₂₇FNO

MW 328.45

InChIKey LFIUGGMRSVGNHY-MAQYEZOENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 4.7758

PSA 13.67

MR 101.372

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.89204

PM7_Total_Energy_ev -3884.81629

PM7_Electronic_Energy_ev -30212.89106

PM7_Dipole_Debye 13.90268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.574

PM7_LUMO_Energy_ev -3.846

PM7_COSMO_Area_square_ang 381.45

PM7_COSMO_Volue_cubic_ang 425.31

PM7_Electron_Affinity_ev 3.846

PM7_Ionization_Energy_ev 11.574

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -7.71

PM7_Electronigativity_ev 7.71

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 7.692041925465839

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

SMILES c1cc(ccc1C)C[NH+]2CCCC(C2)OCc3ccc(c(c3)C)F

Canonical_SMILES Cc1ccc(cc1)C[N@@H+]1CCC[C@@H](C1)OCc1ccc(c(c1)C)F

InChI 1/C21H26FNO/c1-16-5-7-18(8-6-16)13-23-11-3-4-20(14-23)24-15-19-9-10-21(22)17(2)12-19/h5-10,12,20H,3-4,11,13-15H2,1-2H3/p+1/fC21H27FNO/h23H/q+1

InChI_3D 1S/C21H26FNO/c1-16-5-7-18(8-6-16)13-23-11-3-4-20(14-23)24-15-19-9-10-21(22)17(2)12-19/h5-10,12,20H,3-4,11,13-15H2,1-2H3/p+1/t20-/m0/s1

AuxInfo 1/1/N:18,19,13,14,1,2,3,4,5,6,15,7,20,16,21,8,11,9,10,17,12,24,22,23/E:(5,6)(7,8)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s7;s6d11;;s13;s13;;s14s16;s8;s11;s9;s10;s15s16s20;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:-2.0831,5.8295,0;-3.41,4.7116,0;-1.4355,5.0607,0;-2.7624,3.9429,0;5.201,.3766,0;6.1911,.5502,0;4.9014,2.0855,0;-3.0671,5.6511,0;-1.7718,4.1135,0;4.5612,1.1451,0;5.8915,2.2591,0;6.5414,1.4923,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-3.7114,6.4158,0;6.2316,3.1995,0;-1.1275,3.3488,0;3.5762,.9724,0;0,2.0104,0;2.5912,.7997,0;7.5263,1.665,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;5.0289,-.0929,0;6.511,.1659,0;4.5798,2.4684,0;-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;-3.329,6.738,0;-4.0938,6.0937,0;-4.0335,6.7982,0;6.7018,3.0294,0;5.7614,3.3695,0;6.4017,3.6696,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.6625,.4799,0;3.4898,1.4649,0;.3221,2.3928,0;

Duplicates CHEMBL5189986_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189986_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189986_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189986_p7.sdf

Formula	C₂₁H₂₇FNO
MW	328.45
InChIKey	LFIUGGMRSVGNHY-MAQYEZOENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	4.7758
PSA	13.67
MR	101.372
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.89204
PM7_Total_Energy_ev	-3884.81629
PM7_Electronic_Energy_ev	-30212.89106
PM7_Dipole_Debye	13.90268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.574
PM7_LUMO_Energy_ev	-3.846
PM7_COSMO_Area_square_ang	381.45
PM7_COSMO_Volue_cubic_ang	425.31
PM7_Electron_Affinity_ev	3.846
PM7_Ionization_Energy_ev	11.574
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-7.71
PM7_Electronigativity_ev	7.71
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	7.692041925465839
OPENEYE_Name	(1~{S},3~{S})-3-[(4-fluoro-3-methyl-phenyl)methoxy]-1-(p-tolylmethyl)piperidin-1-ium
SMILES	c1cc(ccc1C)C[NH+]2CCCC(C2)OCc3ccc(c(c3)C)F
Canonical_SMILES	Cc1ccc(cc1)C[N@@H+]1CCC[C@@H](C1)OCc1ccc(c(c1)C)F
InChI	1/C21H26FNO/c1-16-5-7-18(8-6-16)13-23-11-3-4-20(14-23)24-15-19-9-10-21(22)17(2)12-19/h5-10,12,20H,3-4,11,13-15H2,1-2H3/p+1/fC21H27FNO/h23H/q+1
InChI_3D	1S/C21H26FNO/c1-16-5-7-18(8-6-16)13-23-11-3-4-20(14-23)24-15-19-9-10-21(22)17(2)12-19/h5-10,12,20H,3-4,11,13-15H2,1-2H3/p+1/t20-/m0/s1
AuxInfo	1/1/N:18,19,13,14,1,2,3,4,5,6,15,7,20,16,21,8,11,9,10,17,12,24,22,23/E:(5,6)(7,8)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s7;s6d11;;s13;s13;;s14s16;s8;s11;s9;s10;s15s16s20;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:-2.0831,5.8295,0;-3.41,4.7116,0;-1.4355,5.0607,0;-2.7624,3.9429,0;5.201,.3766,0;6.1911,.5502,0;4.9014,2.0855,0;-3.0671,5.6511,0;-1.7718,4.1135,0;4.5612,1.1451,0;5.8915,2.2591,0;6.5414,1.4923,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-3.7114,6.4158,0;6.2316,3.1995,0;-1.1275,3.3488,0;3.5762,.9724,0;0,2.0104,0;2.5912,.7997,0;7.5263,1.665,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;5.0289,-.0929,0;6.511,.1659,0;4.5798,2.4684,0;-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;-3.329,6.738,0;-4.0938,6.0937,0;-4.0335,6.7982,0;6.7018,3.0294,0;5.7614,3.3695,0;6.4017,3.6696,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.6625,.4799,0;3.4898,1.4649,0;.3221,2.3928,0;
Duplicates	CHEMBL5189986_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189986_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189986_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189986_p7.sdf