CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2184_p7 (488)

Formula C₁₉H₂₄NO₃

MW 314.4

InChIKey SWYNUDMXTNTERF-WDQLHXRHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.3944

PSA 43.13

MR 92.7707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.77238

PM7_Total_Energy_ev -3721.98117

PM7_Electronic_Energy_ev -32179.25663

PM7_Dipole_Debye 13.60581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.316

PM7_LUMO_Energy_ev -3.638

PM7_COSMO_Area_square_ang 303.79

PM7_COSMO_Volue_cubic_ang 380.5

PM7_Electron_Affinity_ev 3.638

PM7_Ionization_Energy_ev 11.316

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -7.477

PM7_Electronigativity_ev 7.477

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 7.281261917165929

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

SMILES c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(C=C5)OCC)O

Canonical_SMILES CCO[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1O

InChI 1/C19H23NO3/c1-3-22-15-7-5-12-13-10-11-4-6-14(21)17-16(11)19(12,18(15)23-17)8-9-20(13)2/h4-7,12-13,15,18,21H,3,8-10H2,1-2H3/p+1/fC19H24NO3/h20H/q+1

InChI_3D 1S/C19H23NO3/c1-3-22-15-7-5-12-13-10-11-4-6-14(21)17-16(11)19(12,18(15)23-17)8-9-20(13)2/h4-7,12-13,15,18,21H,3,8-10H2,1-2H3/p+1/t12-,13+,15-,18-,19-/m0/s1

AuxInfo 1/1/N:17,18,19,1,7,2,8,10,11,9,3,12,14,6,13,4,5,15,16,20,22,23,21/F:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;s10;s7;s8;s9s12;s13;s4s10s12s15;;;s17;s11s14s18;s5s15;s6;s13s19;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s22;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;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;-3.8655,-4.0179,0;3.7006,-2.2272,0;-2.8806,-4.1905,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.8956,-4.3632,0;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;.8289,-3.0335,0;-1.0807,-5.0061,0;1.2653,-2.7871,0;-1.3825,-3.695,0;-3.7792,-3.5254,0;-3.9519,-4.5104,0;-4.358,-3.9315,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-2.9669,-4.683,0;-2.7942,-3.6981,0;-2.1784,-.2165,0;2.878,-3.9416,0;

Duplicates ChEBI2184_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2184_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2184_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2184_p7.sdf

Formula	C₁₉H₂₄NO₃
MW	314.4
InChIKey	SWYNUDMXTNTERF-WDQLHXRHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.3944
PSA	43.13
MR	92.7707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.77238
PM7_Total_Energy_ev	-3721.98117
PM7_Electronic_Energy_ev	-32179.25663
PM7_Dipole_Debye	13.60581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.316
PM7_LUMO_Energy_ev	-3.638
PM7_COSMO_Area_square_ang	303.79
PM7_COSMO_Volue_cubic_ang	380.5
PM7_Electron_Affinity_ev	3.638
PM7_Ionization_Energy_ev	11.316
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-7.477
PM7_Electronigativity_ev	7.477
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	7.281261917165929
OPENEYE_Name	(3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-7-ethoxy-3-methyl-1,2,3,4,4~{a},7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol
SMILES	c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(C=C5)OCC)O
Canonical_SMILES	CCO[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1O
InChI	1/C19H23NO3/c1-3-22-15-7-5-12-13-10-11-4-6-14(21)17-16(11)19(12,18(15)23-17)8-9-20(13)2/h4-7,12-13,15,18,21H,3,8-10H2,1-2H3/p+1/fC19H24NO3/h20H/q+1
InChI_3D	1S/C19H23NO3/c1-3-22-15-7-5-12-13-10-11-4-6-14(21)17-16(11)19(12,18(15)23-17)8-9-20(13)2/h4-7,12-13,15,18,21H,3,8-10H2,1-2H3/p+1/t12-,13+,15-,18-,19-/m0/s1
AuxInfo	1/1/N:17,18,19,1,7,2,8,10,11,9,3,12,14,6,13,4,5,15,16,20,22,23,21/F:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;s10;s7;s8;s9s12;s13;s4s10s12s15;;;s17;s11s14s18;s5s15;s6;s13s19;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s22;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;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;-3.8655,-4.0179,0;3.7006,-2.2272,0;-2.8806,-4.1905,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.8956,-4.3632,0;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;.8289,-3.0335,0;-1.0807,-5.0061,0;1.2653,-2.7871,0;-1.3825,-3.695,0;-3.7792,-3.5254,0;-3.9519,-4.5104,0;-4.358,-3.9315,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-2.9669,-4.683,0;-2.7942,-3.6981,0;-2.1784,-.2165,0;2.878,-3.9416,0;
Duplicates	ChEBI2184_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2184_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2184_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2184_p7.sdf