CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00468_p7 (485)

Formula C₂₀H₂₅N₂O₂

MW 325.43

InChIKey LOUPRKONTZGTKE-HTYMZTPLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 3.3253

PSA 46.79

MR 100.698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.20535

PM7_Total_Energy_ev -3749.35776

PM7_Electronic_Energy_ev -31655.8136

PM7_Dipole_Debye 7.00637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.684

PM7_LUMO_Energy_ev -4.103

PM7_COSMO_Area_square_ang 341.83

PM7_COSMO_Volue_cubic_ang 408.63

PM7_Electron_Affinity_ev 4.103

PM7_Ionization_Energy_ev 11.684

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -7.8935

PM7_Electronigativity_ev 7.8935

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 8.218881710856088

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

SMILES c1cc(cc2c1nccc2C(C3CC4CC[NH+]3CC4C=C)O)OC

Canonical_SMILES C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O

InChI 1/C20H24N2O2/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/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/fC20H25N2O2/h22H/q+1

InChI_3D 1S/C20H24N2O2/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/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13-,14-,19-,20+/m0/s1

AuxInfo 1/1/N:10,19,11,2,1,3,12,5,14,13,4,15,16,17,9,7,6,8,18,20,21,22,23,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s3d6;s1s6;s2d4;;d10;;;s12;;s11s15;s12s13s16;s13;;s7s18;s5d8;s14s15s18;s20;s9s19;s1;s2;s3;s4;s5;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s23;s22;/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;;-.1151,-7.6257,0;.7552,-7.1331,0;.8184,-4.9254,0;1.2087,-3.0012,0;2.1933,-5.2072,0;2.15,-5.6372,0;.7701,-5.3831,0;.3064,-4.0664,0;2.5886,-3.2553,0;-1.732,-.0025,0;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;-.1194,-8.1257,0;-.546,-7.372,0;1.186,-7.3868,0;.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;.2769,-5.4653,0;-.1854,-3.9759,0;3.0813,-3.1702,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;2.0983,-1.5025,0;3.8459,-1.9453,0;3.5581,-4.6651,0;

Duplicates DB00468_p7;DB00908_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00468_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00468_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00468_p7.sdf

Formula	C₂₀H₂₅N₂O₂
MW	325.43
InChIKey	LOUPRKONTZGTKE-HTYMZTPLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	3.3253
PSA	46.79
MR	100.698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.20535
PM7_Total_Energy_ev	-3749.35776
PM7_Electronic_Energy_ev	-31655.8136
PM7_Dipole_Debye	7.00637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.684
PM7_LUMO_Energy_ev	-4.103
PM7_COSMO_Area_square_ang	341.83
PM7_COSMO_Volue_cubic_ang	408.63
PM7_Electron_Affinity_ev	4.103
PM7_Ionization_Energy_ev	11.684
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-7.8935
PM7_Electronigativity_ev	7.8935
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	8.218881710856088
OPENEYE_Name	(~{R})-(6-methoxy-4-quinolyl)-[(1~{S},2~{S},4~{S},5~{R})-5-vinylquinuclidin-1-ium-2-yl]methanol
SMILES	c1cc(cc2c1nccc2C(C3CC4CC[NH+]3CC4C=C)O)OC
Canonical_SMILES	C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O
InChI	1/C20H24N2O2/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/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/fC20H25N2O2/h22H/q+1
InChI_3D	1S/C20H24N2O2/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/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13-,14-,19-,20+/m0/s1
AuxInfo	1/1/N:10,19,11,2,1,3,12,5,14,13,4,15,16,17,9,7,6,8,18,20,21,22,23,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s3d6;s1s6;s2d4;;d10;;;s12;;s11s15;s12s13s16;s13;;s7s18;s5d8;s14s15s18;s20;s9s19;s1;s2;s3;s4;s5;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s23;s22;/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;;-.1151,-7.6257,0;.7552,-7.1331,0;.8184,-4.9254,0;1.2087,-3.0012,0;2.1933,-5.2072,0;2.15,-5.6372,0;.7701,-5.3831,0;.3064,-4.0664,0;2.5886,-3.2553,0;-1.732,-.0025,0;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;-.1194,-8.1257,0;-.546,-7.372,0;1.186,-7.3868,0;.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;.2769,-5.4653,0;-.1854,-3.9759,0;3.0813,-3.1702,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;2.0983,-1.5025,0;3.8459,-1.9453,0;3.5581,-4.6651,0;
Duplicates	DB00468_p7;DB00908_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00468_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00468_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00468_p7.sdf