CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100691_s0_p7 (734)

Formula C₁₈H₂₁N₂O

MW 281.38

InChIKey PLLNWUDDSQLENO-HXYVLOGANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.8139

PSA 37.56

MR 88.0715

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.3663

PM7_Total_Energy_ev -3155.24873

PM7_Electronic_Energy_ev -24163.94757

PM7_Dipole_Debye 18.028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.287

PM7_LUMO_Energy_ev -3.628

PM7_COSMO_Area_square_ang 304.33

PM7_COSMO_Volue_cubic_ang 350.62

PM7_Electron_Affinity_ev 3.628

PM7_Ionization_Energy_ev 12.287

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -7.9575

PM7_Electronigativity_ev 7.9575

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 7.312831302690842

OPENEYE_Name (3~{S})-3-[4-(4-pyridyl)phenyl]quinuclidin-1-ium-3-ol

SMILES c1cc(ccc1c2ccncc2)C3(C[NH+]4CCC3CC4)O

Canonical_SMILES O[C@]1(C[N@@H+]2CC[C@H]1CC2)c1ccc(cc1)c1ccncc1

InChI 1/C18H20N2O/c21-18(13-20-11-7-17(18)8-12-20)16-3-1-14(2-4-16)15-5-9-19-10-6-15/h1-6,9-10,17,21H,7-8,11-13H2/p+1/fC18H21N2O/h20H/q+1

InChI_3D 1S/C18H20N2O/c21-18(13-20-11-7-17(18)8-12-20)16-3-1-14(2-4-16)15-5-9-19-10-6-15/h1-6,9-10,17,21H,7-8,11-13H2/p+1/t18-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,12,13,7,8,14,15,16,9,10,11,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6s9;s3d4;;;s12;s13;;s12s13;s11s16s17;s7d8;s14s15s16;s18;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;s20;/rC:3.8226,-.2556,0;3.523,1.4534,0;2.8325,-.4292,0;2.5329,1.2798,0;5.488,1.7979,0;5.7876,.089,0;6.4781,1.9715,0;6.7777,.2626,0;4.1628,.6848,0;5.1478,.8575,0;2.1826,.3376,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;7.128,1.2047,0;-.7521,2.1473,0;1.0543,-1.6102,0;4.1442,-.6384,0;3.6951,1.9228,0;2.6624,-.8994,0;2.213,1.664,0;5.1664,2.1808,0;5.6155,-.3805,0;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;-.7521,2.6473,0;

Duplicates CHEMBL100691_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100691_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100691_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100691_s0_p7.sdf

Formula	C₁₈H₂₁N₂O
MW	281.38
InChIKey	PLLNWUDDSQLENO-HXYVLOGANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.8139
PSA	37.56
MR	88.0715
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.3663
PM7_Total_Energy_ev	-3155.24873
PM7_Electronic_Energy_ev	-24163.94757
PM7_Dipole_Debye	18.028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.287
PM7_LUMO_Energy_ev	-3.628
PM7_COSMO_Area_square_ang	304.33
PM7_COSMO_Volue_cubic_ang	350.62
PM7_Electron_Affinity_ev	3.628
PM7_Ionization_Energy_ev	12.287
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-7.9575
PM7_Electronigativity_ev	7.9575
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	7.312831302690842
OPENEYE_Name	(3~{S})-3-[4-(4-pyridyl)phenyl]quinuclidin-1-ium-3-ol
SMILES	c1cc(ccc1c2ccncc2)C3(C[NH+]4CCC3CC4)O
Canonical_SMILES	O[C@]1(C[N@@H+]2CC[C@H]1CC2)c1ccc(cc1)c1ccncc1
InChI	1/C18H20N2O/c21-18(13-20-11-7-17(18)8-12-20)16-3-1-14(2-4-16)15-5-9-19-10-6-15/h1-6,9-10,17,21H,7-8,11-13H2/p+1/fC18H21N2O/h20H/q+1
InChI_3D	1S/C18H20N2O/c21-18(13-20-11-7-17(18)8-12-20)16-3-1-14(2-4-16)15-5-9-19-10-6-15/h1-6,9-10,17,21H,7-8,11-13H2/p+1/t18-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,12,13,7,8,14,15,16,9,10,11,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6s9;s3d4;;;s12;s13;;s12s13;s11s16s17;s7d8;s14s15s16;s18;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;s20;/rC:3.8226,-.2556,0;3.523,1.4534,0;2.8325,-.4292,0;2.5329,1.2798,0;5.488,1.7979,0;5.7876,.089,0;6.4781,1.9715,0;6.7777,.2626,0;4.1628,.6848,0;5.1478,.8575,0;2.1826,.3376,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;7.128,1.2047,0;-.7521,2.1473,0;1.0543,-1.6102,0;4.1442,-.6384,0;3.6951,1.9228,0;2.6624,-.8994,0;2.213,1.664,0;5.1664,2.1808,0;5.6155,-.3805,0;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;-.7521,2.6473,0;
Duplicates	CHEMBL100691_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100691_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100691_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100691_s0_p7.sdf