CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2168_p7 (482)

Formula C₁₉H₂₂NO₄

MW 328.39

InChIKey JJGYGPZNTOPXGV-LZRZXQFNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.921

PSA 60.2

MR 92.9707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.6592

PM7_Total_Energy_ev -3990.84919

PM7_Electronic_Energy_ev -33747.19524

PM7_Dipole_Debye 15.17506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.482

PM7_LUMO_Energy_ev -3.739

PM7_COSMO_Area_square_ang 311.57

PM7_COSMO_Volue_cubic_ang 386.05

PM7_Electron_Affinity_ev 3.739

PM7_Ionization_Energy_ev 11.482

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -7.6105

PM7_Electronigativity_ev 7.6105

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 7.480267370528219

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

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

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

InChI 1/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/p+1/fC19H22NO4/h20H/q+1

InChI_3D 1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/p+1/t12-,13+,15-,18-,19-/m0/s1

AuxInfo 1/1/N:18,19,1,7,2,8,11,12,10,9,3,13,15,6,14,4,5,16,17,20,21,23,24,22/F:m/rA:46cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;;s3;;s11;s7;s8;s10s13;s14;s4s11s13s16;s9;;s12s15s19;d9;s5s16;s6;s9s14;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s23;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;-3.2763,-5.0004,0;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;-2.9334,-5.9397,0;3.7006,-2.2272,0;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;1.2589,-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;-3.4031,-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;-2.1784,-.2165,0;2.878,-3.9416,0;

Duplicates ChEBI2168_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2168_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2168_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2168_p7.sdf

Formula	C₁₉H₂₂NO₄
MW	328.39
InChIKey	JJGYGPZNTOPXGV-LZRZXQFNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.921
PSA	60.2
MR	92.9707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.6592
PM7_Total_Energy_ev	-3990.84919
PM7_Electronic_Energy_ev	-33747.19524
PM7_Dipole_Debye	15.17506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.482
PM7_LUMO_Energy_ev	-3.739
PM7_COSMO_Area_square_ang	311.57
PM7_COSMO_Volue_cubic_ang	386.05
PM7_Electron_Affinity_ev	3.739
PM7_Ionization_Energy_ev	11.482
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-7.6105
PM7_Electronigativity_ev	7.6105
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	7.480267370528219
OPENEYE_Name	[(3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-9-hydroxy-3-methyl-1,2,3,4,4~{a},7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl] acetate
SMILES	c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(C=C5)OC(=O)C)O
Canonical_SMILES	CC(=O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1O
InChI	1/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/p+1/fC19H22NO4/h20H/q+1
InChI_3D	1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/p+1/t12-,13+,15-,18-,19-/m0/s1
AuxInfo	1/1/N:18,19,1,7,2,8,11,12,10,9,3,13,15,6,14,4,5,16,17,20,21,23,24,22/F:m/rA:46cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;;s3;;s11;s7;s8;s10s13;s14;s4s11s13s16;s9;;s12s15s19;d9;s5s16;s6;s9s14;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s23;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;-3.2763,-5.0004,0;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;-2.9334,-5.9397,0;3.7006,-2.2272,0;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;1.2589,-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;-3.4031,-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;-2.1784,-.2165,0;2.878,-3.9416,0;
Duplicates	ChEBI2168_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2168_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2168_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2168_p7.sdf