CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102110_s0_p0 (2276)

Formula C₁₇H₂₃NO₃

MW 289.37

InChIKey YXISPSZRYQWDQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 1.9732

PSA 41.93

MR 83.3208

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.4477

PM7_Total_Energy_ev -3470.35687

PM7_Electronic_Energy_ev -26349.92559

PM7_Dipole_Debye 5.09198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 306.51

PM7_COSMO_Volue_cubic_ang 352.42

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 8.639

PM7_Global_Hardness_ev 4.3195

PM7_Global_Softness_ev 0.23150827642088204

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -1.079875

PM7_Electrophilicity_ev 2.381150625072346

OPENEYE_Name (3~{S})-3-[4-(1,3-dioxan-2-yl)phenyl]quinuclidin-3-ol

SMILES c1cc(ccc1C2OCCCO2)C3(CN4CCC3CC4)O

Canonical_SMILES O[C@]1(CN2CC[C@H]1CC2)c1ccc(cc1)C1OCCCO1

InChI 1/C17H23NO3/c19-17(12-18-8-6-15(17)7-9-18)14-4-2-13(3-5-14)16-20-10-1-11-21-16/h2-5,15-16,19H,1,6-12H2

InChI_3D 1S/C17H23NO3/c19-17(12-18-8-6-15(17)7-9-18)14-4-2-13(3-5-14)16-20-10-1-11-21-16/h2-5,15-16,19H,1,6-12H2/t17-/m1/s1

AuxInfo 1/0/N:9,1,2,3,4,7,8,10,11,13,14,12,5,6,16,15,17,18,21,19,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(20,21)/rA:44cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;;s9;s9;s5;s7s8;s6s12s16;s10s11s12;s13s15;s14s15;s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;/rC:3.8226,-.2556,0;3.523,1.4534,0;2.8325,-.4292,0;2.5329,1.2798,0;4.1628,.6848,0;2.1826,.3376,0;;-1.9631,.0354,0;6.8885,-.1373,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;6.0195,-.6424,0;6.8828,.8627,0;5.1478,.8575,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,2.1473,0;5.1449,-.1474,0;6.0168,1.3626,0;1.0543,-1.6102,0;4.1442,-.6384,0;3.6951,1.9228,0;2.6624,-.8994,0;2.213,1.664,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;7.3805,-.0482,0;7.0613,-.6065,0;.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;6.3427,-1.0238,0;5.7007,-1.0275,0;7.0529,1.3329,0;7.3756,.7777,0;4.9763,1.3272,0;-.7521,-1.1591,0;.7321,-1.9926,0;

Duplicates CHEMBL102110_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102110_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102110_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102110_s0_p0.sdf

Formula	C₁₇H₂₃NO₃
MW	289.37
InChIKey	YXISPSZRYQWDQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	1.9732
PSA	41.93
MR	83.3208
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.4477
PM7_Total_Energy_ev	-3470.35687
PM7_Electronic_Energy_ev	-26349.92559
PM7_Dipole_Debye	5.09198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	306.51
PM7_COSMO_Volue_cubic_ang	352.42
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	8.639
PM7_Global_Hardness_ev	4.3195
PM7_Global_Softness_ev	0.23150827642088204
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-1.079875
PM7_Electrophilicity_ev	2.381150625072346
OPENEYE_Name	(3~{S})-3-[4-(1,3-dioxan-2-yl)phenyl]quinuclidin-3-ol
SMILES	c1cc(ccc1C2OCCCO2)C3(CN4CCC3CC4)O
Canonical_SMILES	O[C@]1(CN2CC[C@H]1CC2)c1ccc(cc1)C1OCCCO1
InChI	1/C17H23NO3/c19-17(12-18-8-6-15(17)7-9-18)14-4-2-13(3-5-14)16-20-10-1-11-21-16/h2-5,15-16,19H,1,6-12H2
InChI_3D	1S/C17H23NO3/c19-17(12-18-8-6-15(17)7-9-18)14-4-2-13(3-5-14)16-20-10-1-11-21-16/h2-5,15-16,19H,1,6-12H2/t17-/m1/s1
AuxInfo	1/0/N:9,1,2,3,4,7,8,10,11,13,14,12,5,6,16,15,17,18,21,19,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(20,21)/rA:44cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;;s9;s9;s5;s7s8;s6s12s16;s10s11s12;s13s15;s14s15;s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;/rC:3.8226,-.2556,0;3.523,1.4534,0;2.8325,-.4292,0;2.5329,1.2798,0;4.1628,.6848,0;2.1826,.3376,0;;-1.9631,.0354,0;6.8885,-.1373,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;6.0195,-.6424,0;6.8828,.8627,0;5.1478,.8575,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,2.1473,0;5.1449,-.1474,0;6.0168,1.3626,0;1.0543,-1.6102,0;4.1442,-.6384,0;3.6951,1.9228,0;2.6624,-.8994,0;2.213,1.664,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;7.3805,-.0482,0;7.0613,-.6065,0;.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;6.3427,-1.0238,0;5.7007,-1.0275,0;7.0529,1.3329,0;7.3756,.7777,0;4.9763,1.3272,0;-.7521,-1.1591,0;.7321,-1.9926,0;
Duplicates	CHEMBL102110_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102110_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102110_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102110_s0_p0.sdf