CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106417_s0_p0 (6758)

Formula C₂₃H₂₃FN₂O

MW 362.45

InChIKey FWXGGSLWJRYADG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.1573

PSA 36.36

MR 108.861

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.47819

PM7_Total_Energy_ev -4267.65046

PM7_Electronic_Energy_ev -34220.37022

PM7_Dipole_Debye 3.86824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 383.22

PM7_COSMO_Volue_cubic_ang 445.18

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 2.8753065906210393

OPENEYE_Name (1~{S})-1-(4-fluorophenyl)-1-[4-(4-pyridyl)phenyl]-2-pyrrolidin-1-yl-ethanol

SMILES c1cc(ccc1c2ccncc2)C(c3ccc(cc3)F)(CN4CCCC4)O

Canonical_SMILES Fc1ccc(cc1)[C@@](c1ccc(cc1)c1ccncc1)(CN1CCCC1)O

InChI 1/C23H23FN2O/c24-22-9-7-21(8-10-22)23(27,17-26-15-1-2-16-26)20-5-3-18(4-6-20)19-11-13-25-14-12-19/h3-14,27H,1-2,15-17H2

InChI_3D 1S/C23H23FN2O/c24-22-9-7-21(8-10-22)23(27,17-26-15-1-2-16-26)20-5-3-18(4-6-20)19-11-13-25-14-12-19/h3-14,27H,1-2,15-17H2/t23-/m0/s1

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,7,8,9,10,11,12,20,21,22,13,14,15,16,17,23,27,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s10;s1d2;s9d10s13;s3d4;s5d6;s7d8;;s18;s18;s19;;s15s16s22;s11d12;s20s21s22;s23;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;.8675,-7.0079,0;-.8675,-7.0079,0;.8675,-8.0131,0;-.8675,-8.0131,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;0,-3.0104,0;0,-6.5104,0;0,-8.5208,0;3.5418,-5.2636,0;3.5434,-4.2621,0;2.5896,-5.5686,0;2.592,-3.9488,0;1,-4.7604,0;0,-4.7604,0;0,2.0104,0;2,-4.7604,0;-1,-4.7604,0;0,-9.5208,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;1.3001,-6.7573,0;-1.3001,-6.7573,0;1.3012,-8.2618,0;-1.3012,-8.2618,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0392,-5.2125,0;3.6442,-5.753,0;3.6489,-3.7733,0;4.0405,-4.3155,0;2.792,-6.0258,0;2.1565,-5.8186,0;2.1597,-3.6977,0;2.7969,-3.4927,0;1,-4.2604,0;1,-5.2604,0;-1.25,-5.1934,0;

Duplicates CHEMBL106417_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106417_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106417_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106417_s0_p0.sdf

Formula	C₂₃H₂₃FN₂O
MW	362.45
InChIKey	FWXGGSLWJRYADG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.1573
PSA	36.36
MR	108.861
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.47819
PM7_Total_Energy_ev	-4267.65046
PM7_Electronic_Energy_ev	-34220.37022
PM7_Dipole_Debye	3.86824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	383.22
PM7_COSMO_Volue_cubic_ang	445.18
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	2.8753065906210393
OPENEYE_Name	(1~{S})-1-(4-fluorophenyl)-1-[4-(4-pyridyl)phenyl]-2-pyrrolidin-1-yl-ethanol
SMILES	c1cc(ccc1c2ccncc2)C(c3ccc(cc3)F)(CN4CCCC4)O
Canonical_SMILES	Fc1ccc(cc1)[C@@](c1ccc(cc1)c1ccncc1)(CN1CCCC1)O
InChI	1/C23H23FN2O/c24-22-9-7-21(8-10-22)23(27,17-26-15-1-2-16-26)20-5-3-18(4-6-20)19-11-13-25-14-12-19/h3-14,27H,1-2,15-17H2
InChI_3D	1S/C23H23FN2O/c24-22-9-7-21(8-10-22)23(27,17-26-15-1-2-16-26)20-5-3-18(4-6-20)19-11-13-25-14-12-19/h3-14,27H,1-2,15-17H2/t23-/m0/s1
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,7,8,9,10,11,12,20,21,22,13,14,15,16,17,23,27,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s10;s1d2;s9d10s13;s3d4;s5d6;s7d8;;s18;s18;s19;;s15s16s22;s11d12;s20s21s22;s23;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;.8675,-7.0079,0;-.8675,-7.0079,0;.8675,-8.0131,0;-.8675,-8.0131,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;0,-3.0104,0;0,-6.5104,0;0,-8.5208,0;3.5418,-5.2636,0;3.5434,-4.2621,0;2.5896,-5.5686,0;2.592,-3.9488,0;1,-4.7604,0;0,-4.7604,0;0,2.0104,0;2,-4.7604,0;-1,-4.7604,0;0,-9.5208,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;1.3001,-6.7573,0;-1.3001,-6.7573,0;1.3012,-8.2618,0;-1.3012,-8.2618,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0392,-5.2125,0;3.6442,-5.753,0;3.6489,-3.7733,0;4.0405,-4.3155,0;2.792,-6.0258,0;2.1565,-5.8186,0;2.1597,-3.6977,0;2.7969,-3.4927,0;1,-4.2604,0;1,-5.2604,0;-1.25,-5.1934,0;
Duplicates	CHEMBL106417_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106417_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106417_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106417_s0_p0.sdf