CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182530_p7 (97594)

Formula C₂₀H₂₆NO₆

MW 376.43

InChIKey KOBLTMOWUOJKTH-CFKNIOBVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 2.3446

PSA 101.83

MR 103.801

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.22149

PM7_Total_Energy_ev -4758.21771

PM7_Electronic_Energy_ev -39985.24621

PM7_Dipole_Debye 6.41351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.687

PM7_LUMO_Energy_ev -3.326

PM7_COSMO_Area_square_ang 379.01

PM7_COSMO_Volue_cubic_ang 449.52

PM7_Electron_Affinity_ev 3.326

PM7_Ionization_Energy_ev 11.687

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -7.5065

PM7_Electronigativity_ev 7.5065

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 6.739330492764023

OPENEYE_Name methyl (2~{R},3~{R},4~{S})-2-hydroxy-4-[[(1~{S})-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-vinyl-3,4-dihydro-2~{H}-pyran-5-carboxylate

SMILES c1c2c(cc(c1OC)O)C([NH2+]CC2)CC3C(=COC(C3C=C)O)C(=O)OC

Canonical_SMILES C=C[C@H]1[C@H](O)OC=C([C@H]1C[C@@H]1[NH2+]CCc2c1cc(O)c(c2)OC)C(=O)OC

InChI 1/C20H25NO6/c1-4-12-14(15(19(23)26-3)10-27-20(12)24)8-16-13-9-17(22)18(25-2)7-11(13)5-6-21-16/h4,7,9-10,12,14,16,20-22,24H,1,5-6,8H2,2-3H3/p+1/fC20H26NO6/h21H/q+1

InChI_3D 1S/C20H25NO6/c1-4-12-14(15(19(23)26-3)10-27-20(12)24)8-16-13-9-17(22)18(25-2)7-11(13)5-6-21-16/h4,7,9-10,12,14,16,20-22,24H,1,5-6,8H2,2-3H3/p+1/t12-,14+,16+,20-/m1/s1

AuxInfo 1/1/N:9,18,19,10,12,13,1,20,2,7,3,16,4,15,8,14,5,6,11,17,21,24,22,25,26,27,23/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;d7;;d9;s8;s3;s12;s4;s8;s10s15;s16;;;s14s15;s13s14;d11;s7s17;s5;s17;s6s18;s11s19;s1;s2;s7;s9;s9;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;s25;s21;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;-.0178,5.1256,0;-.0186,4.1204,0;4.0818,3.6527,0;3.4404,4.4199,0;-1.5335,3.2444,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;.8485,3.6222,0;1.7164,4.119,0;1.7172,5.1242,0;-.8638,-1.5013,0;-2.4006,4.7438,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.5329,2.2444,0;.8501,5.6326,0;-.8675,1.5063,0;2.0637,6.0623,0;-.8653,-.5013,0;-2.3999,3.7438,0;.8712,-.9993,0;.8707,2.0185,0;-.4513,5.3747,0;3.91,3.1832,0;4.5744,3.7387,0;3.6122,4.8894,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;.5272,3.2391,0;1.8861,3.6487,0;2.2094,5.0361,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.9006,4.7435,0;-1.9006,4.7441,0;-2.4009,5.2438,0;1.5875,1.9589,0;2.3546,2.6004,0;3.6585,1.4703,0;-1.2998,1.2551,0;1.7441,6.4468,0;3.9768,.9121,0;

Duplicates ChEBI182530_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182530_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182530_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182530_p7.sdf

Formula	C₂₀H₂₆NO₆
MW	376.43
InChIKey	KOBLTMOWUOJKTH-CFKNIOBVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	2.3446
PSA	101.83
MR	103.801
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.22149
PM7_Total_Energy_ev	-4758.21771
PM7_Electronic_Energy_ev	-39985.24621
PM7_Dipole_Debye	6.41351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.687
PM7_LUMO_Energy_ev	-3.326
PM7_COSMO_Area_square_ang	379.01
PM7_COSMO_Volue_cubic_ang	449.52
PM7_Electron_Affinity_ev	3.326
PM7_Ionization_Energy_ev	11.687
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-7.5065
PM7_Electronigativity_ev	7.5065
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	6.739330492764023
OPENEYE_Name	methyl (2~{R},3~{R},4~{S})-2-hydroxy-4-[[(1~{S})-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-vinyl-3,4-dihydro-2~{H}-pyran-5-carboxylate
SMILES	c1c2c(cc(c1OC)O)C([NH2+]CC2)CC3C(=COC(C3C=C)O)C(=O)OC
Canonical_SMILES	C=C[C@H]1[C@H](O)OC=C([C@H]1C[C@@H]1[NH2+]CCc2c1cc(O)c(c2)OC)C(=O)OC
InChI	1/C20H25NO6/c1-4-12-14(15(19(23)26-3)10-27-20(12)24)8-16-13-9-17(22)18(25-2)7-11(13)5-6-21-16/h4,7,9-10,12,14,16,20-22,24H,1,5-6,8H2,2-3H3/p+1/fC20H26NO6/h21H/q+1
InChI_3D	1S/C20H25NO6/c1-4-12-14(15(19(23)26-3)10-27-20(12)24)8-16-13-9-17(22)18(25-2)7-11(13)5-6-21-16/h4,7,9-10,12,14,16,20-22,24H,1,5-6,8H2,2-3H3/p+1/t12-,14+,16+,20-/m1/s1
AuxInfo	1/1/N:9,18,19,10,12,13,1,20,2,7,3,16,4,15,8,14,5,6,11,17,21,24,22,25,26,27,23/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;d7;;d9;s8;s3;s12;s4;s8;s10s15;s16;;;s14s15;s13s14;d11;s7s17;s5;s17;s6s18;s11s19;s1;s2;s7;s9;s9;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;s25;s21;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;-.0178,5.1256,0;-.0186,4.1204,0;4.0818,3.6527,0;3.4404,4.4199,0;-1.5335,3.2444,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;.8485,3.6222,0;1.7164,4.119,0;1.7172,5.1242,0;-.8638,-1.5013,0;-2.4006,4.7438,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.5329,2.2444,0;.8501,5.6326,0;-.8675,1.5063,0;2.0637,6.0623,0;-.8653,-.5013,0;-2.3999,3.7438,0;.8712,-.9993,0;.8707,2.0185,0;-.4513,5.3747,0;3.91,3.1832,0;4.5744,3.7387,0;3.6122,4.8894,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;.5272,3.2391,0;1.8861,3.6487,0;2.2094,5.0361,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.9006,4.7435,0;-1.9006,4.7441,0;-2.4009,5.2438,0;1.5875,1.9589,0;2.3546,2.6004,0;3.6585,1.4703,0;-1.2998,1.2551,0;1.7441,6.4468,0;3.9768,.9121,0;
Duplicates	ChEBI182530_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182530_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182530_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182530_p7.sdf