CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188139_p7 (2530090)

Formula C₂₀H₂₅FNO

MW 314.42

InChIKey KVOLGCQEWUQCJL-RDHBXZODNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

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 4.55

logP 4.4674

PSA 13.67

MR 96.4057

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.33896

PM7_Total_Energy_ev -3734.6946

PM7_Electronic_Energy_ev -29919.30244

PM7_Dipole_Debye 8.0199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.972

PM7_LUMO_Energy_ev -4.08

PM7_COSMO_Area_square_ang 326.42

PM7_COSMO_Volue_cubic_ang 412.89

PM7_Electron_Affinity_ev 4.08

PM7_Ionization_Energy_ev 11.972

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -8.026

PM7_Electronigativity_ev 8.026

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 8.162275215408009

OPENEYE_Name (1~{S},3~{S})-1-[(3-fluorophenyl)methyl]-3-(p-tolylmethoxy)piperidin-1-ium

SMILES c1cc(cc(c1)F)C[NH+]2CCCC(C2)OCc3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)CO[C@H]1CCC[N@H+](C1)Cc1cccc(c1)F

InChI 1/C20H24FNO/c1-16-7-9-17(10-8-16)15-23-20-6-3-11-22(14-20)13-18-4-2-5-19(21)12-18/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3/p+1/fC20H25FNO/h22H/q+1

InChI_3D 1S/C20H24FNO/c1-16-7-9-17(10-8-16)15-23-20-6-3-11-22(14-20)13-18-4-2-5-19(21)12-18/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3/p+1/t20-/m0/s1

AuxInfo 1/1/N:18,1,13,2,7,14,3,4,5,6,15,8,19,16,20,9,10,11,12,17,23,21,22/E:(7,8)(9,10)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s5d6;s2d8;d7s8;;s13;s13;;s14s16;s9;s11;s10;s15s16s19;s17s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:-3.4042,4.7014,0;-2.7566,3.9394,0;6.2011,.5519,0;5.9015,2.2608,0;5.211,.3783,0;4.9114,2.0873,0;-3.0636,5.6471,0;-1.4312,5.0593,0;6.5414,1.4923,0;4.5612,1.1451,0;-1.7718,4.1135,0;-2.0754,5.8309,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.5263,1.665,0;-1.1275,3.3488,0;3.5762,.9724,0;0,2.0104,0;2.5912,.7997,0;-1.7366,6.7717,0;-3.8962,4.6121,0;-2.926,3.469,0;6.5227,.169,0;6.0737,2.7303,0;5.041,-.0919,0;4.5915,2.4715,0;-3.3875,6.0281,0;-.9389,5.1463,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;3.6625,.4799,0;3.4898,1.4649,0;.3221,2.3928,0;

Duplicates CHEMBL5188139_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188139_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188139_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188139_p7.sdf

Formula	C₂₀H₂₅FNO
MW	314.42
InChIKey	KVOLGCQEWUQCJL-RDHBXZODNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
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	4.55
logP	4.4674
PSA	13.67
MR	96.4057
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.33896
PM7_Total_Energy_ev	-3734.6946
PM7_Electronic_Energy_ev	-29919.30244
PM7_Dipole_Debye	8.0199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.972
PM7_LUMO_Energy_ev	-4.08
PM7_COSMO_Area_square_ang	326.42
PM7_COSMO_Volue_cubic_ang	412.89
PM7_Electron_Affinity_ev	4.08
PM7_Ionization_Energy_ev	11.972
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-8.026
PM7_Electronigativity_ev	8.026
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	8.162275215408009
OPENEYE_Name	(1~{S},3~{S})-1-[(3-fluorophenyl)methyl]-3-(p-tolylmethoxy)piperidin-1-ium
SMILES	c1cc(cc(c1)F)C[NH+]2CCCC(C2)OCc3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)CO[C@H]1CCC[N@H+](C1)Cc1cccc(c1)F
InChI	1/C20H24FNO/c1-16-7-9-17(10-8-16)15-23-20-6-3-11-22(14-20)13-18-4-2-5-19(21)12-18/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3/p+1/fC20H25FNO/h22H/q+1
InChI_3D	1S/C20H24FNO/c1-16-7-9-17(10-8-16)15-23-20-6-3-11-22(14-20)13-18-4-2-5-19(21)12-18/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3/p+1/t20-/m0/s1
AuxInfo	1/1/N:18,1,13,2,7,14,3,4,5,6,15,8,19,16,20,9,10,11,12,17,23,21,22/E:(7,8)(9,10)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s5d6;s2d8;d7s8;;s13;s13;;s14s16;s9;s11;s10;s15s16s19;s17s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:-3.4042,4.7014,0;-2.7566,3.9394,0;6.2011,.5519,0;5.9015,2.2608,0;5.211,.3783,0;4.9114,2.0873,0;-3.0636,5.6471,0;-1.4312,5.0593,0;6.5414,1.4923,0;4.5612,1.1451,0;-1.7718,4.1135,0;-2.0754,5.8309,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.5263,1.665,0;-1.1275,3.3488,0;3.5762,.9724,0;0,2.0104,0;2.5912,.7997,0;-1.7366,6.7717,0;-3.8962,4.6121,0;-2.926,3.469,0;6.5227,.169,0;6.0737,2.7303,0;5.041,-.0919,0;4.5915,2.4715,0;-3.3875,6.0281,0;-.9389,5.1463,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;3.6625,.4799,0;3.4898,1.4649,0;.3221,2.3928,0;
Duplicates	CHEMBL5188139_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188139_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188139_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188139_p7.sdf