CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13718_p0 (11495)

Formula C₂₀H₂₆N₂O₂

MW 326.44

InChIKey LJOQGZACKSYWCH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.3351

PSA 45.59

MR 100.209

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.76203

PM7_Total_Energy_ev -3769.84637

PM7_Electronic_Energy_ev -31794.11817

PM7_Dipole_Debye 2.90562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -1.007

PM7_COSMO_Area_square_ang 346.52

PM7_COSMO_Volue_cubic_ang 411.82

PM7_Electron_Affinity_ev 1.007

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 7.684

PM7_Global_Hardness_ev 3.842

PM7_Global_Softness_ev 0.2602811035918792

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -0.9605

PM7_Electrophilicity_ev 3.0599688964081206

OPENEYE_Name (~{R})-[(1~{S},2~{S},4~{S},5~{R})-5-ethylquinuclidin-2-yl]-(6-methoxy-4-quinolyl)methanol

SMILES c1cc(cc2c1nccc2C(C3CC4CCN3CC4CC)O)OC

Canonical_SMILES CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O

InChI 1/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3

InChI_3D 1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1

AuxInfo 1/0/N:17,18,19,2,1,3,10,5,12,11,4,13,15,14,9,7,6,8,16,20,21,22,23,24/rA:50cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s3d6;s1s6;s2d4;;;s10;;s10s11;s13s14;s11;;;s15s17;s7s16;s5d8;s12s13s16;s20;s9s18;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s23;/rC:.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;;.8184,-4.9254,0;1.2087,-3.0012,0;2.1933,-5.2072,0;2.15,-5.6372,0;.3064,-4.0664,0;.7701,-5.3831,0;2.5886,-3.2553,0;.753,-7.3831,0;-1.732,-.0025,0;.7616,-6.3831,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.0664,-4.5746,0;3.5983,-1.5109,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;.8405,-5.4249,0;.3394,-5.0688,0;.7771,-2.7487,0;1.3828,-2.5325,0;2.5768,-5.528,0;1.9761,-5.6576,0;2.5801,-5.8922,0;1.9745,-6.1054,0;-.1854,-3.9759,0;.2769,-5.4653,0;3.0813,-3.1702,0;.2531,-7.3788,0;1.253,-7.3873,0;.7488,-7.883,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;1.2615,-6.3874,0;.2616,-6.3788,0;2.0983,-1.5025,0;3.8459,-1.9453,0;

Duplicates DB13718_p0;DB15300_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13718_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13718_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13718_p0.sdf

Formula	C₂₀H₂₆N₂O₂
MW	326.44
InChIKey	LJOQGZACKSYWCH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.3351
PSA	45.59
MR	100.209
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.76203
PM7_Total_Energy_ev	-3769.84637
PM7_Electronic_Energy_ev	-31794.11817
PM7_Dipole_Debye	2.90562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-1.007
PM7_COSMO_Area_square_ang	346.52
PM7_COSMO_Volue_cubic_ang	411.82
PM7_Electron_Affinity_ev	1.007
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	7.684
PM7_Global_Hardness_ev	3.842
PM7_Global_Softness_ev	0.2602811035918792
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-0.9605
PM7_Electrophilicity_ev	3.0599688964081206
OPENEYE_Name	(~{R})-[(1~{S},2~{S},4~{S},5~{R})-5-ethylquinuclidin-2-yl]-(6-methoxy-4-quinolyl)methanol
SMILES	c1cc(cc2c1nccc2C(C3CC4CCN3CC4CC)O)OC
Canonical_SMILES	CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O
InChI	1/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3
InChI_3D	1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1
AuxInfo	1/0/N:17,18,19,2,1,3,10,5,12,11,4,13,15,14,9,7,6,8,16,20,21,22,23,24/rA:50cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s3d6;s1s6;s2d4;;;s10;;s10s11;s13s14;s11;;;s15s17;s7s16;s5d8;s12s13s16;s20;s9s18;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s23;/rC:.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;;.8184,-4.9254,0;1.2087,-3.0012,0;2.1933,-5.2072,0;2.15,-5.6372,0;.3064,-4.0664,0;.7701,-5.3831,0;2.5886,-3.2553,0;.753,-7.3831,0;-1.732,-.0025,0;.7616,-6.3831,0;2.5983,-1.5053,0;2.6125,1.5125,0;3.0664,-4.5746,0;3.5983,-1.5109,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;.8405,-5.4249,0;.3394,-5.0688,0;.7771,-2.7487,0;1.3828,-2.5325,0;2.5768,-5.528,0;1.9761,-5.6576,0;2.5801,-5.8922,0;1.9745,-6.1054,0;-.1854,-3.9759,0;.2769,-5.4653,0;3.0813,-3.1702,0;.2531,-7.3788,0;1.253,-7.3873,0;.7488,-7.883,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;1.2615,-6.3874,0;.2616,-6.3788,0;2.0983,-1.5025,0;3.8459,-1.9453,0;
Duplicates	DB13718_p0;DB15300_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13718_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13718_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13718_p0.sdf