CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185719_s0 (100316)

Formula C₃₃H₃₈O₁₈

MW 722.65

InChIKey HJERPRJJPPOOLZ-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 18

HB_Donor 11

HB_Acceptor 14

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -3.91

logP -1.1991

PSA 314.57

MR 170.002

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -754.80313

PM7_Total_Energy_ev -9882.72175

PM7_Electronic_Energy_ev -117136.18548

PM7_Dipole_Debye 3.33794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 544.36

PM7_COSMO_Volue_cubic_ang 784.78

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -5.2785

PM7_Electronigativity_ev 5.2785

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 3.2583981113320077

OPENEYE_Name (3~{S})-5-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]chromen-8-yl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(C(O4)C)O)O)O)O)C5C(C(C(C(O5)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O

Canonical_SMILES O=C(C[C@](CC(=O)O)(O)C)OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)c([C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O

InChI 1/C33H38O18/c1-11-22(39)26(43)28(45)31(49-11)20-24(41)19-14(35)7-15(12-3-5-13(34)6-4-12)50-30(19)21(25(20)42)32-29(46)27(44)23(40)16(51-32)10-48-18(38)9-33(2,47)8-17(36)37/h3-7,11,16,22-23,26-29,31-32,34,39-47H,8-10H2,1-2H3,(H,36,37)/f/h36H

InChI_3D 1S/C33H38O18/c1-11-22(39)26(43)28(45)31(49-11)20-24(41)19-14(35)7-15(12-3-5-13(34)6-4-12)50-30(19)21(25(20)42)32-29(46)27(44)23(40)16(51-32)10-48-18(38)9-33(2,47)8-17(36)37/h3-7,11,16,22-23,26-29,31-32,34,39-47H,8-10H2,1-2H3,(H,36,37)/t11-,16-,22-,23+,26-,27+,28-,29-,31+,32+,33-/m0/s1

AuxInfo 1/1/N:28,29,1,2,3,4,13,30,31,32,26,5,10,15,14,27,16,17,6,8,7,25,24,11,12,23,22,21,20,9,19,18,33,40,34,35,43,36,49,48,41,42,47,46,45,44,50,51,39,37,38/E:(3,4)(5,6)(36,37)/F:28,29,1,2,3,4,13,30,31,32,26,5,10,15,14,27,16,17,6,8,7,25,24,11,12,23,22,21,20,9,19,18,33,40,34,43,35,36,49,48,41,42,47,46,45,44,50,51,39,37,38/E:(3,4)(5,6)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s3d4;s6d8;d7s8;;s5d13;s6s13;;;s7;s8;s18;s19;s20;s21;s22;s23;s25;s24;s26;;s16;s17;s27;s29s30s31;d15;d16;d17;s9s14;s18s27;s19s26;s10;s11;s12;s16;s20;s21;s22;s23;s24;s25;s33;s17s32;s1;s2;s3;s4;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:4.9944,2.8749,0;5.8584,1.3703,0;5.8661,3.3755,0;6.7301,1.8709,0;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.7384,2.876,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-4.6499,9.3793,0;-1.1969,7.3601,0;.8674,3.2638,0;-1.5143,-.8772,0;1.857,3.0876,0;-.8655,-1.645,0;2.4989,3.8545,0;-1.2071,-2.5849,0;2.1611,4.7958,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;1.1714,4.972,0;-3.7092,-1.5033,0;-2.4186,9.233,0;-3.7866,8.8745,0;-2.0602,7.8649,0;-.3392,5.8554,0;-2.9234,8.3697,0;2.5998,-1.5032,0;-5.5187,8.8841,0;-.3281,7.8553,0;2.6052,1.5109,0;.5196,4.2068,0;-2.5046,-1.0493,0;7.6056,3.374,0;.8675,-1.4978,0;-.8675,1.5031,0;-4.6443,10.3793,0;3.3729,2.2131,0;.6513,-2.5178,0;4.0167,4.7256,0;-1.1994,-4.3349,0;2.1656,6.5458,0;-3.7025,-3.6464,0;-3.4282,7.5065,0;-1.2025,6.3601,0;4.5616,3.1253,0;5.8565,.8703,0;5.8658,3.8755,0;7.1618,1.6186,0;3.9084,-.2548,0;.3752,3.1758,0;-1.685,-.4073,0;1.6857,2.6179,0;-.5451,-1.2612,0;2.82,3.4713,0;-.7145,-2.6705,0;2.6538,4.8809,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;1.3441,5.4412,0;-3.4624,-1.0685,0;-3.956,-1.9382,0;-4.1441,-1.2565,0;-1.987,8.9806,0;-2.8502,9.4854,0;-2.1662,9.6646,0;-4.039,8.4429,0;-3.5342,9.3061,0;-1.8078,8.2966,0;-2.3126,7.4333,0;-.5916,5.4237,0;-.0868,6.287,0;7.6067,3.874,0;1.3004,-1.748,0;-1.2998,1.2518,0;-5.0759,10.6317,0;3.8058,2.4633,0;.6521,-3.0178,0;4.0179,5.2256,0;-.7653,-4.583,0;2.5992,6.7947,0;-3.7003,-4.1464,0;-3.9282,7.5093,0;

Duplicates ChEBI185719_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185719_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185719_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185719_s0.sdf

Formula	C₃₃H₃₈O₁₈
MW	722.65
InChIKey	HJERPRJJPPOOLZ-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	18
HB_Donor	11
HB_Acceptor	14
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-3.91
logP	-1.1991
PSA	314.57
MR	170.002
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-754.80313
PM7_Total_Energy_ev	-9882.72175
PM7_Electronic_Energy_ev	-117136.18548
PM7_Dipole_Debye	3.33794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	544.36
PM7_COSMO_Volue_cubic_ang	784.78
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-5.2785
PM7_Electronigativity_ev	5.2785
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	3.2583981113320077
OPENEYE_Name	(3~{S})-5-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]chromen-8-yl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(C(O4)C)O)O)O)O)C5C(C(C(C(O5)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O
Canonical_SMILES	O=C(C[C@](CC(=O)O)(O)C)OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)c([C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O
InChI	1/C33H38O18/c1-11-22(39)26(43)28(45)31(49-11)20-24(41)19-14(35)7-15(12-3-5-13(34)6-4-12)50-30(19)21(25(20)42)32-29(46)27(44)23(40)16(51-32)10-48-18(38)9-33(2,47)8-17(36)37/h3-7,11,16,22-23,26-29,31-32,34,39-47H,8-10H2,1-2H3,(H,36,37)/f/h36H
InChI_3D	1S/C33H38O18/c1-11-22(39)26(43)28(45)31(49-11)20-24(41)19-14(35)7-15(12-3-5-13(34)6-4-12)50-30(19)21(25(20)42)32-29(46)27(44)23(40)16(51-32)10-48-18(38)9-33(2,47)8-17(36)37/h3-7,11,16,22-23,26-29,31-32,34,39-47H,8-10H2,1-2H3,(H,36,37)/t11-,16-,22-,23+,26-,27+,28-,29-,31+,32+,33-/m0/s1
AuxInfo	1/1/N:28,29,1,2,3,4,13,30,31,32,26,5,10,15,14,27,16,17,6,8,7,25,24,11,12,23,22,21,20,9,19,18,33,40,34,35,43,36,49,48,41,42,47,46,45,44,50,51,39,37,38/E:(3,4)(5,6)(36,37)/F:28,29,1,2,3,4,13,30,31,32,26,5,10,15,14,27,16,17,6,8,7,25,24,11,12,23,22,21,20,9,19,18,33,40,34,43,35,36,49,48,41,42,47,46,45,44,50,51,39,37,38/E:(3,4)(5,6)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s3d4;s6d8;d7s8;;s5d13;s6s13;;;s7;s8;s18;s19;s20;s21;s22;s23;s25;s24;s26;;s16;s17;s27;s29s30s31;d15;d16;d17;s9s14;s18s27;s19s26;s10;s11;s12;s16;s20;s21;s22;s23;s24;s25;s33;s17s32;s1;s2;s3;s4;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:4.9944,2.8749,0;5.8584,1.3703,0;5.8661,3.3755,0;6.7301,1.8709,0;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.7384,2.876,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-4.6499,9.3793,0;-1.1969,7.3601,0;.8674,3.2638,0;-1.5143,-.8772,0;1.857,3.0876,0;-.8655,-1.645,0;2.4989,3.8545,0;-1.2071,-2.5849,0;2.1611,4.7958,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;1.1714,4.972,0;-3.7092,-1.5033,0;-2.4186,9.233,0;-3.7866,8.8745,0;-2.0602,7.8649,0;-.3392,5.8554,0;-2.9234,8.3697,0;2.5998,-1.5032,0;-5.5187,8.8841,0;-.3281,7.8553,0;2.6052,1.5109,0;.5196,4.2068,0;-2.5046,-1.0493,0;7.6056,3.374,0;.8675,-1.4978,0;-.8675,1.5031,0;-4.6443,10.3793,0;3.3729,2.2131,0;.6513,-2.5178,0;4.0167,4.7256,0;-1.1994,-4.3349,0;2.1656,6.5458,0;-3.7025,-3.6464,0;-3.4282,7.5065,0;-1.2025,6.3601,0;4.5616,3.1253,0;5.8565,.8703,0;5.8658,3.8755,0;7.1618,1.6186,0;3.9084,-.2548,0;.3752,3.1758,0;-1.685,-.4073,0;1.6857,2.6179,0;-.5451,-1.2612,0;2.82,3.4713,0;-.7145,-2.6705,0;2.6538,4.8809,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;1.3441,5.4412,0;-3.4624,-1.0685,0;-3.956,-1.9382,0;-4.1441,-1.2565,0;-1.987,8.9806,0;-2.8502,9.4854,0;-2.1662,9.6646,0;-4.039,8.4429,0;-3.5342,9.3061,0;-1.8078,8.2966,0;-2.3126,7.4333,0;-.5916,5.4237,0;-.0868,6.287,0;7.6067,3.874,0;1.3004,-1.748,0;-1.2998,1.2518,0;-5.0759,10.6317,0;3.8058,2.4633,0;.6521,-3.0178,0;4.0179,5.2256,0;-.7653,-4.583,0;2.5992,6.7947,0;-3.7003,-4.1464,0;-3.9282,7.5093,0;
Duplicates	ChEBI185719_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185719_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185719_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185719_s0.sdf