CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9519_p7 (4344)

Formula C₁₉H₂₂NO₃

MW 312.39

InChIKey FQXXSQDCDRQNQE-PMANEVDDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.5766

PSA 32.13

MR 91.9587

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.09016

PM7_Total_Energy_ev -3694.49572

PM7_Electronic_Energy_ev -30768.08773

PM7_Dipole_Debye 11.97563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.277

PM7_LUMO_Energy_ev -3.746

PM7_COSMO_Area_square_ang 310.47

PM7_COSMO_Volue_cubic_ang 371.11

PM7_Electron_Affinity_ev 3.746

PM7_Ionization_Energy_ev 11.277

PM7_Energy_Gap_ev 7.531

PM7_Global_Hardness_ev 3.7655

PM7_Global_Softness_ev 0.2655689815429558

PM7_Chemical_Potential_ev -7.5115

PM7_Electronigativity_ev 7.5115

PM7_Back_Donation_Energy_ev -0.941375

PM7_Electrophilicity_ev 7.492050491302616

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

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

Canonical_SMILES COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1OC

InChI 1/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/fC19H22NO3/h20H/q+1

InChI_3D 1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18+,19+/m1/s1

AuxInfo 1/1/N:17,18,19,1,7,2,8,12,13,11,3,9,14,6,10,4,5,15,16,20,22,23,21/F:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s7;d7;d8;s3;;s12;s9s11;s10;s4s9s12s15;;;;s13s14s17;s5s15;s6s18;s10s19;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/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;-1.7744,-6.0372,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.7759,-5.0372,0;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;-1.2744,-6.0364,0;-2.2744,-6.0379,0;-1.7737,-6.5372,0;2.878,-3.9416,0;

Duplicates ChEBI9519_p7;ChEBI59953_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9519_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9519_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9519_p7.sdf

Formula	C₁₉H₂₂NO₃
MW	312.39
InChIKey	FQXXSQDCDRQNQE-PMANEVDDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.5766
PSA	32.13
MR	91.9587
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.09016
PM7_Total_Energy_ev	-3694.49572
PM7_Electronic_Energy_ev	-30768.08773
PM7_Dipole_Debye	11.97563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.277
PM7_LUMO_Energy_ev	-3.746
PM7_COSMO_Area_square_ang	310.47
PM7_COSMO_Volue_cubic_ang	371.11
PM7_Electron_Affinity_ev	3.746
PM7_Ionization_Energy_ev	11.277
PM7_Energy_Gap_ev	7.531
PM7_Global_Hardness_ev	3.7655
PM7_Global_Softness_ev	0.2655689815429558
PM7_Chemical_Potential_ev	-7.5115
PM7_Electronigativity_ev	7.5115
PM7_Back_Donation_Energy_ev	-0.941375
PM7_Electrophilicity_ev	7.492050491302616
OPENEYE_Name	(3~{S},4~{R},7~{a}~{R},12~{b}~{S})-7,9-dimethoxy-3-methyl-1,2,3,4,7~{a},13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium
SMILES	c1cc(c2c3c1CC4C5=CC=C(C(C35CC[NH+]4C)O2)OC)OC
Canonical_SMILES	COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1OC
InChI	1/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/fC19H22NO3/h20H/q+1
InChI_3D	1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18+,19+/m1/s1
AuxInfo	1/1/N:17,18,19,1,7,2,8,12,13,11,3,9,14,6,10,4,5,15,16,20,22,23,21/F:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s7;d7;d8;s3;;s12;s9s11;s10;s4s9s12s15;;;;s13s14s17;s5s15;s6s18;s10s19;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/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;-1.7744,-6.0372,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.7759,-5.0372,0;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;-1.2744,-6.0364,0;-2.2744,-6.0379,0;-1.7737,-6.5372,0;2.878,-3.9416,0;
Duplicates	ChEBI9519_p7;ChEBI59953_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9519_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9519_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9519_p7.sdf