CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17559_p7 (6468)

Formula C₂₇H₃₅N₂O₉

MW 531.58

InChIKey XBAMJZTXGWPTRM-QKVOORKLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.08

logP 0.9359

PSA 167.31

MR 139.526

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.76907

PM7_Total_Energy_ev -6811.16419

PM7_Electronic_Energy_ev -67496.44948

PM7_Dipole_Debye 13.39971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.343

PM7_LUMO_Energy_ev -3.231

PM7_COSMO_Area_square_ang 508.45

PM7_COSMO_Volue_cubic_ang 629.81

PM7_Electron_Affinity_ev 3.231

PM7_Ionization_Energy_ev 11.343

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -7.287

PM7_Electronigativity_ev 7.287

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 6.545903476331361

OPENEYE_Name methyl (2~{S},3~{R},4~{S})-4-[[(1~{S})-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-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 c1ccc2c(c1)c3c([nH]2)C([NH2+]CC3)CC4C(=COC(C4C=C)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)C[C@@H]2[NH2+]CCc3c2[nH]c2c3cccc2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/fC27H35N2O9/h28H/q+1

InChI_3D 1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1

AuxInfo 1/1/N:11,25,12,1,2,3,4,14,15,26,27,9,18,5,6,17,10,7,16,22,8,20,19,21,13,23,24,29,28,36,34,33,35,30,37,31,32,38/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;;d11;s10;s6;s14;s8;s10;s12s17;;s19;s19;s20;s18;s21;;s16s17;s22;s7s8;s15s16;d13;s9s23;s22s24;s19;s20;s21;s27;s13s25;s23s24;s1;s2;s3;s4;s9;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s33;s34;s35;s36;s29;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;2.2737,6.646,0;1.9643,5.6896,0;5.723,3.9855,0;5.3481,4.9126,0;.9867,5.479,0;3.3258,-.2052,0;4.3095,.0013,0;3.9487,1.7045,0;2.6365,4.9492,0;3.6151,5.1556,0;6.4479,8.8475,0;7.1201,8.1071,0;5.4693,8.6411,0;6.8107,7.1507,0;3.9245,6.112,0;5.1599,7.6847,0;-.662,6.0097,0;3.2926,3.3269,0;6.8508,6.1515,0;2.1552,2.0893,0;4.6201,.9615,0;.6803,4.5271,0;3.2553,6.862,0;5.8291,6.9347,0;5.7918,10.4698,0;8.1931,9.4896,0;3.7363,8.8841,0;6.8909,5.1523,0;.3156,6.2203,0;4.5422,6.8983,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;1.9375,7.0161,0;6.2182,3.9161,0;5.4153,3.5914,0;5.6558,5.3067,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;4.3724,1.9699,0;2.2131,4.6833,0;3.6322,4.6559,0;6.8713,9.1134,0;7.5621,7.8734,0;5.4522,9.1408,0;7.3061,7.0827,0;4.3658,5.8769,0;4.7186,7.9198,0;-.7673,6.4985,0;-.5567,5.5209,0;-1.1508,5.9044,0;2.8291,3.1394,0;3.7562,3.5143,0;7.3504,6.1716,0;6.3512,6.1314,0;2.1548,2.5893,0;4.9273,1.356,0;6.0995,10.8639,0;8.6884,9.4216,0;3.5488,9.3477,0;7.3336,4.9199,0;5.0619,.7274,0;

Duplicates ChEBI17559_p7;ChEBI58193

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17559_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17559_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17559_p7.sdf

Formula	C₂₇H₃₅N₂O₉
MW	531.58
InChIKey	XBAMJZTXGWPTRM-QKVOORKLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.08
logP	0.9359
PSA	167.31
MR	139.526
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.76907
PM7_Total_Energy_ev	-6811.16419
PM7_Electronic_Energy_ev	-67496.44948
PM7_Dipole_Debye	13.39971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.343
PM7_LUMO_Energy_ev	-3.231
PM7_COSMO_Area_square_ang	508.45
PM7_COSMO_Volue_cubic_ang	629.81
PM7_Electron_Affinity_ev	3.231
PM7_Ionization_Energy_ev	11.343
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-7.287
PM7_Electronigativity_ev	7.287
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	6.545903476331361
OPENEYE_Name	methyl (2~{S},3~{R},4~{S})-4-[[(1~{S})-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-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	c1ccc2c(c1)c3c([nH]2)C([NH2+]CC3)CC4C(=COC(C4C=C)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)C[C@@H]2[NH2+]CCc3c2[nH]c2c3cccc2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/fC27H35N2O9/h28H/q+1
InChI_3D	1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1
AuxInfo	1/1/N:11,25,12,1,2,3,4,14,15,26,27,9,18,5,6,17,10,7,16,22,8,20,19,21,13,23,24,29,28,36,34,33,35,30,37,31,32,38/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;;d11;s10;s6;s14;s8;s10;s12s17;;s19;s19;s20;s18;s21;;s16s17;s22;s7s8;s15s16;d13;s9s23;s22s24;s19;s20;s21;s27;s13s25;s23s24;s1;s2;s3;s4;s9;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s33;s34;s35;s36;s29;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;2.2737,6.646,0;1.9643,5.6896,0;5.723,3.9855,0;5.3481,4.9126,0;.9867,5.479,0;3.3258,-.2052,0;4.3095,.0013,0;3.9487,1.7045,0;2.6365,4.9492,0;3.6151,5.1556,0;6.4479,8.8475,0;7.1201,8.1071,0;5.4693,8.6411,0;6.8107,7.1507,0;3.9245,6.112,0;5.1599,7.6847,0;-.662,6.0097,0;3.2926,3.3269,0;6.8508,6.1515,0;2.1552,2.0893,0;4.6201,.9615,0;.6803,4.5271,0;3.2553,6.862,0;5.8291,6.9347,0;5.7918,10.4698,0;8.1931,9.4896,0;3.7363,8.8841,0;6.8909,5.1523,0;.3156,6.2203,0;4.5422,6.8983,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;1.9375,7.0161,0;6.2182,3.9161,0;5.4153,3.5914,0;5.6558,5.3067,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;4.3724,1.9699,0;2.2131,4.6833,0;3.6322,4.6559,0;6.8713,9.1134,0;7.5621,7.8734,0;5.4522,9.1408,0;7.3061,7.0827,0;4.3658,5.8769,0;4.7186,7.9198,0;-.7673,6.4985,0;-.5567,5.5209,0;-1.1508,5.9044,0;2.8291,3.1394,0;3.7562,3.5143,0;7.3504,6.1716,0;6.3512,6.1314,0;2.1548,2.5893,0;4.9273,1.356,0;6.0995,10.8639,0;8.6884,9.4216,0;3.5488,9.3477,0;7.3336,4.9199,0;5.0619,.7274,0;
Duplicates	ChEBI17559_p7;ChEBI58193
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17559_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17559_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17559_p7.sdf