CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17286_p7 (6284)

Formula C₂₅H₃₄NO₁₁

MW 524.54

InChIKey MTAVTRZTGFLKSC-PXWDHZAFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.48

logP -0.1342

PSA 191.98

MR 131.716

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.44629

PM7_Total_Energy_ev -6956.6961

PM7_Electronic_Energy_ev -67380.38581

PM7_Dipole_Debye 17.57182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.817

PM7_LUMO_Energy_ev -3.352

PM7_COSMO_Area_square_ang 484.35

PM7_COSMO_Volue_cubic_ang 608.71

PM7_Electron_Affinity_ev 3.352

PM7_Ionization_Energy_ev 11.817

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -7.5845

PM7_Electronigativity_ev 7.5845

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 6.795586562315417

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

SMILES c1c2c(cc(c1O)O)C([NH2+]CC2)CC3C(=COC(C3C=C)OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC

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

InChI 1/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/fC25H34NO11/h26H/q+1

InChI_3D 1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1

AuxInfo 1/1/N:9,23,10,12,13,1,24,2,25,7,3,16,4,15,8,14,5,6,20,18,17,19,11,21,22,26,35,30,31,33,32,34,27,36,28,29,37/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;d9;s8;s3;s12;s4;s8;s10s15;;s17;s17;s18;s16;s19;;s14s15;s20;s13s14;d11;s7s21;s20s22;s5;s6;s17;s18;s19;s25;s11s23;s21s22;s1;s2;s7;s9;s9;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;s34;s35;s26;/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;3.2788,8.5024,0;4.1459,8.0042,0;2.4109,8.0056,0;4.1451,6.999,0;1.7172,5.1242,0;2.4101,7.0004,0;-2.4006,4.7438,0;1.9711,2.2797,0;4.4901,6.0604,0;3.4848,1.0014,0;-1.5329,2.2444,0;.8501,5.6326,0;3.2772,6.492,0;-.8653,-.5013,0;-.8675,1.5063,0;2.1562,9.8449,0;4.7425,9.6494,0;.6869,7.7047,0;4.8351,5.1218,0;-2.3999,3.7438,0;2.0637,6.0623,0;.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;3.6001,8.8855,0;4.6383,7.9175,0;2.2412,8.4759,0;4.6374,7.0864,0;2.2094,5.0361,0;1.9179,7.0885,0;-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;4.9594,6.2329,0;4.0208,5.8879,0;3.6585,1.4703,0;-.8646,-1.0013,0;-1.2998,1.2551,0;2.3281,10.3145,0;5.2348,9.7368,0;.3662,8.0883,0;5.3277,5.0365,0;3.9768,.9121,0;

Duplicates ChEBI17286_p7;ChEBI18106_p7;ChEBI58091;ChEBI58379

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17286_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17286_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17286_p7.sdf

Formula	C₂₅H₃₄NO₁₁
MW	524.54
InChIKey	MTAVTRZTGFLKSC-PXWDHZAFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.48
logP	-0.1342
PSA	191.98
MR	131.716
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.44629
PM7_Total_Energy_ev	-6956.6961
PM7_Electronic_Energy_ev	-67380.38581
PM7_Dipole_Debye	17.57182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.817
PM7_LUMO_Energy_ev	-3.352
PM7_COSMO_Area_square_ang	484.35
PM7_COSMO_Volue_cubic_ang	608.71
PM7_Electron_Affinity_ev	3.352
PM7_Ionization_Energy_ev	11.817
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-7.5845
PM7_Electronigativity_ev	7.5845
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	6.795586562315417
OPENEYE_Name	methyl (2~{S},3~{R},4~{S})-4-[[(1~{S})-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2~{H}-pyran-5-carboxylate
SMILES	c1c2c(cc(c1O)O)C([NH2+]CC2)CC3C(=COC(C3C=C)OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC
Canonical_SMILES	C=C[C@H]1[C@@H](OC=C([C@H]1C[C@@H]1[NH2+]CCc2c1cc(O)c(c2)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/fC25H34NO11/h26H/q+1
InChI_3D	1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1
AuxInfo	1/1/N:9,23,10,12,13,1,24,2,25,7,3,16,4,15,8,14,5,6,20,18,17,19,11,21,22,26,35,30,31,33,32,34,27,36,28,29,37/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;d9;s8;s3;s12;s4;s8;s10s15;;s17;s17;s18;s16;s19;;s14s15;s20;s13s14;d11;s7s21;s20s22;s5;s6;s17;s18;s19;s25;s11s23;s21s22;s1;s2;s7;s9;s9;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;s34;s35;s26;/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;3.2788,8.5024,0;4.1459,8.0042,0;2.4109,8.0056,0;4.1451,6.999,0;1.7172,5.1242,0;2.4101,7.0004,0;-2.4006,4.7438,0;1.9711,2.2797,0;4.4901,6.0604,0;3.4848,1.0014,0;-1.5329,2.2444,0;.8501,5.6326,0;3.2772,6.492,0;-.8653,-.5013,0;-.8675,1.5063,0;2.1562,9.8449,0;4.7425,9.6494,0;.6869,7.7047,0;4.8351,5.1218,0;-2.3999,3.7438,0;2.0637,6.0623,0;.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;3.6001,8.8855,0;4.6383,7.9175,0;2.2412,8.4759,0;4.6374,7.0864,0;2.2094,5.0361,0;1.9179,7.0885,0;-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;4.9594,6.2329,0;4.0208,5.8879,0;3.6585,1.4703,0;-.8646,-1.0013,0;-1.2998,1.2551,0;2.3281,10.3145,0;5.2348,9.7368,0;.3662,8.0883,0;5.3277,5.0365,0;3.9768,.9121,0;
Duplicates	ChEBI17286_p7;ChEBI18106_p7;ChEBI58091;ChEBI58379
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17286_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17286_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17286_p7.sdf