CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102110_s0_p7 (2277)

Formula C₁₇H₂₄NO₃

MW 290.38

InChIKey YXISPSZRYQWDQP-ADJOFYGKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 2.1874

PSA 43.13

MR 84.2835

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.56723

PM7_Total_Energy_ev -3477.60528

PM7_Electronic_Energy_ev -26734.66054

PM7_Dipole_Debye 13.79844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.204

PM7_LUMO_Energy_ev -3.488

PM7_COSMO_Area_square_ang 308.87

PM7_COSMO_Volue_cubic_ang 355.92

PM7_Electron_Affinity_ev 3.488

PM7_Ionization_Energy_ev 12.204

PM7_Energy_Gap_ev 8.716

PM7_Global_Hardness_ev 4.358

PM7_Global_Softness_ev 0.22946305644791187

PM7_Chemical_Potential_ev -7.846

PM7_Electronigativity_ev 7.846

PM7_Back_Donation_Energy_ev -1.0895

PM7_Electrophilicity_ev 7.062840293712712

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

SMILES c1cc(ccc1C2OCCCO2)C3(C[NH+]4CCC3CC4)O

Canonical_SMILES O[C@]1(C[N@@H+]2CC[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/p+1/fC17H24NO3/h18H/q+1

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/p+1/t17-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-.7521,2.6473,0;

Duplicates CHEMBL102110_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102110_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102110_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102110_s0_p7.sdf

Formula	C₁₇H₂₄NO₃
MW	290.38
InChIKey	YXISPSZRYQWDQP-ADJOFYGKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	2.1874
PSA	43.13
MR	84.2835
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.56723
PM7_Total_Energy_ev	-3477.60528
PM7_Electronic_Energy_ev	-26734.66054
PM7_Dipole_Debye	13.79844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.204
PM7_LUMO_Energy_ev	-3.488
PM7_COSMO_Area_square_ang	308.87
PM7_COSMO_Volue_cubic_ang	355.92
PM7_Electron_Affinity_ev	3.488
PM7_Ionization_Energy_ev	12.204
PM7_Energy_Gap_ev	8.716
PM7_Global_Hardness_ev	4.358
PM7_Global_Softness_ev	0.22946305644791187
PM7_Chemical_Potential_ev	-7.846
PM7_Electronigativity_ev	7.846
PM7_Back_Donation_Energy_ev	-1.0895
PM7_Electrophilicity_ev	7.062840293712712
OPENEYE_Name	(3~{S})-3-[4-(1,3-dioxan-2-yl)phenyl]quinuclidin-1-ium-3-ol
SMILES	c1cc(ccc1C2OCCCO2)C3(C[NH+]4CCC3CC4)O
Canonical_SMILES	O[C@]1(C[N@@H+]2CC[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/p+1/fC17H24NO3/h18H/q+1
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/p+1/t17-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-.7521,2.6473,0;
Duplicates	CHEMBL102110_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102110_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102110_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102110_s0_p7.sdf