CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01538_p7 (1750)

Formula C₂₀H₂₆NO₄

MW 344.43

InChIKey LGGDXXJAGWBUSL-MMZKGTAHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.448

PSA 49.2

MR 97.9137

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.17155

PM7_Total_Energy_ev -4168.30514

PM7_Electronic_Energy_ev -36718.1497

PM7_Dipole_Debye 13.97873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.144

PM7_LUMO_Energy_ev -3.627

PM7_COSMO_Area_square_ang 338.38

PM7_COSMO_Volue_cubic_ang 410.24

PM7_Electron_Affinity_ev 3.627

PM7_Ionization_Energy_ev 11.144

PM7_Energy_Gap_ev 7.517

PM7_Global_Hardness_ev 3.7585

PM7_Global_Softness_ev 0.26606358919781825

PM7_Chemical_Potential_ev -7.3855

PM7_Electronigativity_ev 7.3855

PM7_Back_Donation_Energy_ev -0.939625

PM7_Electrophilicity_ev 7.256300419050153

OPENEYE_Name [(3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-9-methoxy-3-methyl-1,2,3,4,4~{a},5,6,7,7~{a},13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl] acetate

SMILES c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(CC5)OC(=O)C)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@@H]4CC[C@@H]1OC(=O)C)C

InChI 1/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/p+1/fC20H26NO4/h21H/q+1

InChI_3D 1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/p+1/t13-,14+,16-,19-,20-/m0/s1

AuxInfo 1/1/N:18,19,20,1,9,2,10,11,12,8,7,3,13,14,6,16,4,5,15,17,21,22,24,25,23/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;;s9;;s11;s9;s8s13;;s10s15;s4s11s13s15;s7;;;s12s14s19;d7;s5s15;s6s20;s7s16;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-3.2763,-5.0004,0;1.7083,-2.0368,0;.826,-4.5359,0;-.0423,-5.0338,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;-2.9334,-5.9397,0;3.7006,-2.2272,0;-2.616,-.4585,0;2.5608,-3.5551,0;-4.2613,-4.8277,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-2.6343,-4.2337,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;1.3184,-4.4489,0;.9964,-5.006,0;.2787,-5.4171,0;-.3633,-5.4171,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;1.2653,-2.7871,0;-1.3825,-3.695,0;-1.0807,-5.0061,0;-3.4031,-6.1112,0;-2.4637,-5.7683,0;-2.7619,-6.4094,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;2.878,-3.9416,0;

Duplicates DB01538_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01538_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01538_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01538_p7.sdf

Formula	C₂₀H₂₆NO₄
MW	344.43
InChIKey	LGGDXXJAGWBUSL-MMZKGTAHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.448
PSA	49.2
MR	97.9137
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.17155
PM7_Total_Energy_ev	-4168.30514
PM7_Electronic_Energy_ev	-36718.1497
PM7_Dipole_Debye	13.97873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.144
PM7_LUMO_Energy_ev	-3.627
PM7_COSMO_Area_square_ang	338.38
PM7_COSMO_Volue_cubic_ang	410.24
PM7_Electron_Affinity_ev	3.627
PM7_Ionization_Energy_ev	11.144
PM7_Energy_Gap_ev	7.517
PM7_Global_Hardness_ev	3.7585
PM7_Global_Softness_ev	0.26606358919781825
PM7_Chemical_Potential_ev	-7.3855
PM7_Electronigativity_ev	7.3855
PM7_Back_Donation_Energy_ev	-0.939625
PM7_Electrophilicity_ev	7.256300419050153
OPENEYE_Name	[(3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-9-methoxy-3-methyl-1,2,3,4,4~{a},5,6,7,7~{a},13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl] acetate
SMILES	c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(CC5)OC(=O)C)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@@H]4CC[C@@H]1OC(=O)C)C
InChI	1/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/p+1/fC20H26NO4/h21H/q+1
InChI_3D	1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/p+1/t13-,14+,16-,19-,20-/m0/s1
AuxInfo	1/1/N:18,19,20,1,9,2,10,11,12,8,7,3,13,14,6,16,4,5,15,17,21,22,24,25,23/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;;s9;;s11;s9;s8s13;;s10s15;s4s11s13s15;s7;;;s12s14s19;d7;s5s15;s6s20;s7s16;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-3.2763,-5.0004,0;1.7083,-2.0368,0;.826,-4.5359,0;-.0423,-5.0338,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;-2.9334,-5.9397,0;3.7006,-2.2272,0;-2.616,-.4585,0;2.5608,-3.5551,0;-4.2613,-4.8277,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-2.6343,-4.2337,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;1.3184,-4.4489,0;.9964,-5.006,0;.2787,-5.4171,0;-.3633,-5.4171,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;1.2653,-2.7871,0;-1.3825,-3.695,0;-1.0807,-5.0061,0;-3.4031,-6.1112,0;-2.4637,-5.7683,0;-2.7619,-6.4094,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;2.878,-3.9416,0;
Duplicates	DB01538_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01538_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01538_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01538_p7.sdf