CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100727_s0_p0 (769)

Formula C₁₉H₂₀FNO

MW 297.37

InChIKey DBWUTEAWLNNNJV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.3438

PSA 23.47

MR 89.2718

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.45722

PM7_Total_Energy_ev -3550.61676

PM7_Electronic_Energy_ev -25734.24267

PM7_Dipole_Debye 2.1709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 313.62

PM7_COSMO_Volue_cubic_ang 361.52

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 2.7609671783538405

OPENEYE_Name (3~{S})-3-[4-(4-fluorophenyl)phenyl]quinuclidin-3-ol

SMILES c1cc(ccc1c2ccc(cc2)F)C3(CN4CCC3CC4)O

Canonical_SMILES Fc1ccc(cc1)c1ccc(cc1)[C@]1(O)CN2CC[C@H]1CC2

InChI 1/C19H20FNO/c20-18-7-3-15(4-8-18)14-1-5-16(6-2-14)19(22)13-21-11-9-17(19)10-12-21/h1-8,17,22H,9-13H2

InChI_3D 1S/C19H20FNO/c20-18-7-3-15(4-8-18)14-1-5-16(6-2-14)19(22)13-21-11-9-17(19)10-12-21/h1-8,17,22H,9-13H2/t19-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,14,15,16,17,9,10,11,18,12,19,22,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:42cCCCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;s13;s14;;s13s14;s11s17s18;s15s16s17;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:3.8226,-.2556,0;3.523,1.4534,0;5.488,1.7979,0;5.7876,.089,0;2.8325,-.4292,0;2.5329,1.2798,0;6.4781,1.9715,0;6.7777,.2626,0;4.1628,.6848,0;5.1478,.8575,0;2.1826,.3376,0;7.128,1.2047,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,2.1473,0;1.0543,-1.6102,0;8.1129,1.3774,0;4.1442,-.6384,0;3.6951,1.9228,0;5.1664,2.1808,0;5.6155,-.3805,0;2.6624,-.8994,0;2.213,1.664,0;6.6482,2.4417,0;7.0976,-.1217,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.7321,-1.9926,0;

Duplicates CHEMBL100727_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100727_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100727_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100727_s0_p0.sdf

Formula	C₁₉H₂₀FNO
MW	297.37
InChIKey	DBWUTEAWLNNNJV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.3438
PSA	23.47
MR	89.2718
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.45722
PM7_Total_Energy_ev	-3550.61676
PM7_Electronic_Energy_ev	-25734.24267
PM7_Dipole_Debye	2.1709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	313.62
PM7_COSMO_Volue_cubic_ang	361.52
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	2.7609671783538405
OPENEYE_Name	(3~{S})-3-[4-(4-fluorophenyl)phenyl]quinuclidin-3-ol
SMILES	c1cc(ccc1c2ccc(cc2)F)C3(CN4CCC3CC4)O
Canonical_SMILES	Fc1ccc(cc1)c1ccc(cc1)[C@]1(O)CN2CC[C@H]1CC2
InChI	1/C19H20FNO/c20-18-7-3-15(4-8-18)14-1-5-16(6-2-14)19(22)13-21-11-9-17(19)10-12-21/h1-8,17,22H,9-13H2
InChI_3D	1S/C19H20FNO/c20-18-7-3-15(4-8-18)14-1-5-16(6-2-14)19(22)13-21-11-9-17(19)10-12-21/h1-8,17,22H,9-13H2/t19-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,14,15,16,17,9,10,11,18,12,19,22,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:42cCCCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;s13;s14;;s13s14;s11s17s18;s15s16s17;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:3.8226,-.2556,0;3.523,1.4534,0;5.488,1.7979,0;5.7876,.089,0;2.8325,-.4292,0;2.5329,1.2798,0;6.4781,1.9715,0;6.7777,.2626,0;4.1628,.6848,0;5.1478,.8575,0;2.1826,.3376,0;7.128,1.2047,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,2.1473,0;1.0543,-1.6102,0;8.1129,1.3774,0;4.1442,-.6384,0;3.6951,1.9228,0;5.1664,2.1808,0;5.6155,-.3805,0;2.6624,-.8994,0;2.213,1.664,0;6.6482,2.4417,0;7.0976,-.1217,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.7321,-1.9926,0;
Duplicates	CHEMBL100727_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100727_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100727_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100727_s0_p0.sdf