CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194545_s0_t0 (107719)

Formula C₁₈H₁₉NO₃

MW 297.35

InChIKey LZBSENLMWCKCPN-AGDNXQQANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 2.4882

PSA 43.13

MR 87.6385

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.25391

PM7_Total_Energy_ev -3536.36637

PM7_Electronic_Energy_ev -28258.2451

PM7_Dipole_Debye 16.98075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.039

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 290.49

PM7_COSMO_Volue_cubic_ang 346.05

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 7.039

PM7_Energy_Gap_ev 6.594

PM7_Global_Hardness_ev 3.297

PM7_Global_Softness_ev 0.3033060357901122

PM7_Chemical_Potential_ev -3.742

PM7_Electronigativity_ev 3.742

PM7_Back_Donation_Energy_ev -0.82425

PM7_Electrophilicity_ev 2.1235310888686687

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

SMILES c1cc(c2c3c1CC4C5=CC=C(C(C35CC[NH+]4C)O2)[O-])OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)C4=CC=C1O)C

InChI 1/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/f/h20h,19H

InChI_3D 1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1

AuxInfo 1/1/N:17,18,1,7,8,2,12,13,11,3,9,14,10,6,4,5,15,16,19,20,22,21/F:m/rA:41cCCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s7;d7;d8;s3;;s12;s9s11;s10;s4s9s12s15;;;s13s14s17;s10;s5s15;s6s18;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.2121,-2.7963,0;-2.616,-.4585,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;-1.7409,.0255,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;1.2653,-2.7871,0;-1.3825,-3.695,0;3.5915,-3.122,0;3.5378,-2.4169,0;2.8327,-2.4706,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;2.878,-3.9416,0;

Duplicates ChEBI194545_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194545_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194545_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194545_s0_t0.sdf

Formula	C₁₈H₁₉NO₃
MW	297.35
InChIKey	LZBSENLMWCKCPN-AGDNXQQANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	2.4882
PSA	43.13
MR	87.6385
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.25391
PM7_Total_Energy_ev	-3536.36637
PM7_Electronic_Energy_ev	-28258.2451
PM7_Dipole_Debye	16.98075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.039
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	290.49
PM7_COSMO_Volue_cubic_ang	346.05
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	7.039
PM7_Energy_Gap_ev	6.594
PM7_Global_Hardness_ev	3.297
PM7_Global_Softness_ev	0.3033060357901122
PM7_Chemical_Potential_ev	-3.742
PM7_Electronigativity_ev	3.742
PM7_Back_Donation_Energy_ev	-0.82425
PM7_Electrophilicity_ev	2.1235310888686687
OPENEYE_Name	(3~{S},4~{R},7~{a}~{R},12~{b}~{S})-9-methoxy-3-methyl-1,2,3,4,7~{a},13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-olate
SMILES	c1cc(c2c3c1CC4C5=CC=C(C(C35CC[NH+]4C)O2)[O-])OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)C4=CC=C1O)C
InChI	1/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/f/h20h,19H
InChI_3D	1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1
AuxInfo	1/1/N:17,18,1,7,8,2,12,13,11,3,9,14,10,6,4,5,15,16,19,20,22,21/F:m/rA:41cCCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s7;d7;d8;s3;;s12;s9s11;s10;s4s9s12s15;;;s13s14s17;s10;s5s15;s6s18;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.2121,-2.7963,0;-2.616,-.4585,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;-1.7409,.0255,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;1.2653,-2.7871,0;-1.3825,-3.695,0;3.5915,-3.122,0;3.5378,-2.4169,0;2.8327,-2.4706,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;2.878,-3.9416,0;
Duplicates	ChEBI194545_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194545_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194545_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194545_s0_t0.sdf