CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180769_s0 (96552)

Formula C₂₆H₂₆O₁₃

MW 546.48

InChIKey RPGMTUBMIBCHRW-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.57

logP 0.2166

PSA 216.58

MR 131.686

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -483.26501

PM7_Total_Energy_ev -7382.84965

PM7_Electronic_Energy_ev -66147.29477

PM7_Dipole_Debye 2.34695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 493.03

PM7_COSMO_Volue_cubic_ang 582.32

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 3.0033296004072283

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-6-[3,5-dihydroxy-2-[(3~{R})-3-hydroxy-2,2-dimethyl-chroman-6-yl]-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc2c(cc1c3c(c(=O)c4c(o3)cc(cc4O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)CC(C(O2)(C)C)O

Canonical_SMILES O[C@H]1[C@H](O)[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc3c(c2)C[C@H](C(O3)(C)C)O)O[C@@H]([C@H]1O)C(=O)O

InChI 1/C26H26O13/c1-26(2)15(28)6-10-5-9(3-4-13(10)39-26)22-19(31)17(29)16-12(27)7-11(8-14(16)37-22)36-25-21(33)18(30)20(32)23(38-25)24(34)35/h3-5,7-8,15,18,20-21,23,25,27-28,30-33H,6H2,1-2H3,(H,34,35)/f/h34H

InChI_3D 1S/C26H26O13/c1-26(2)15(28)6-10-5-9(3-4-13(10)39-26)22-19(31)17(29)16-12(27)7-11(8-14(16)37-22)36-25-21(33)18(30)20(32)23(38-25)24(34)35/h3-5,7-8,15,18,20-21,23,25,27-28,30-33H,6H2,1-2H3,(H,34,35)/t15-,18-,20+,21+,23+,25+/m1/s1

AuxInfo 1/1/N:25,26,1,2,3,17,5,4,6,8,11,12,9,10,19,7,14,21,15,20,22,13,18,16,23,24,32,35,27,37,33,36,38,28,34,39,29,31,30/E:(1,2)(34,35)/F:25,26,1,2,3,17,5,4,6,8,11,12,9,10,19,7,14,21,15,20,22,13,18,16,23,24,32,35,27,37,33,36,38,34,28,39,29,31,30/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s3;s2d8;d4s7;s4d5;s5d7;s6;s7;d13s14;;s8;s16;s17;s18;s20;s21;s22;s19;s24;s24;d14;d16;s10s13;s9s24;s18s23;s12;s15;s16;s19;s20;s21;s22;s11s23;s1;s2;s3;s4;s5;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s32;s33;s34;s35;s36;s37;s38;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;-3.4766,-.0007,0;-4.3389,-1.5178,0;;-2.6029,-1.5124,0;1.736,-.0012,0;1.7374,1.0057,0;-2.6053,-.5055,0;-4.3427,-.5121,0;-3.469,-2.0123,0;-.8653,-.5013,0;-1.7344,-2.0111,0;-.8628,-1.5082,0;-7.0874,1.5217,0;2.6026,-.5032,0;-7.4157,.5771,0;3.4761,-.0036,0;-8.0535,-.1998,0;-7.6987,-1.1348,0;-6.7125,-1.3007,0;-6.0747,-.5238,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-1.7334,-3.0111,0;-6.1053,1.7098,0;-1.7394,.0029,0;2.6052,1.5109,0;-6.423,.419,0;-3.4657,-3.0123,0;.0038,-2.0073,0;-7.7414,2.2783,0;4.0695,-1.6499,0;-9.5579,-1.0939,0;-7.6817,-2.8847,0;-5.8417,-1.7923,0;-5.2121,-.018,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;-3.4787,.4993,0;-4.7706,-1.77,0;2.9228,-.8872,0;2.2803,-.8855,0;-7.8518,.8216,0;3.9687,.0821,0;-8.3793,.1794,0;-8.1901,-1.2273,0;-6.8794,-1.7721,0;-5.75,-.904,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-3.0319,-3.2609,0;.0043,-2.5073,0;-7.5773,2.7506,0;4.5616,-1.7383,0;-9.994,-.8494,0;-8.1122,-3.1389,0;-5.8368,-2.2923,0;

Duplicates ChEBI180769_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180769_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180769_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180769_s0.sdf

Formula	C₂₆H₂₆O₁₃
MW	546.48
InChIKey	RPGMTUBMIBCHRW-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.57
logP	0.2166
PSA	216.58
MR	131.686
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-483.26501
PM7_Total_Energy_ev	-7382.84965
PM7_Electronic_Energy_ev	-66147.29477
PM7_Dipole_Debye	2.34695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	493.03
PM7_COSMO_Volue_cubic_ang	582.32
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	3.0033296004072283
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[3,5-dihydroxy-2-[(3~{R})-3-hydroxy-2,2-dimethyl-chroman-6-yl]-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc2c(cc1c3c(c(=O)c4c(o3)cc(cc4O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)CC(C(O2)(C)C)O
Canonical_SMILES	O[C@H]1[C@H](O)[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc3c(c2)C[C@H](C(O3)(C)C)O)O[C@@H]([C@H]1O)C(=O)O
InChI	1/C26H26O13/c1-26(2)15(28)6-10-5-9(3-4-13(10)39-26)22-19(31)17(29)16-12(27)7-11(8-14(16)37-22)36-25-21(33)18(30)20(32)23(38-25)24(34)35/h3-5,7-8,15,18,20-21,23,25,27-28,30-33H,6H2,1-2H3,(H,34,35)/f/h34H
InChI_3D	1S/C26H26O13/c1-26(2)15(28)6-10-5-9(3-4-13(10)39-26)22-19(31)17(29)16-12(27)7-11(8-14(16)37-22)36-25-21(33)18(30)20(32)23(38-25)24(34)35/h3-5,7-8,15,18,20-21,23,25,27-28,30-33H,6H2,1-2H3,(H,34,35)/t15-,18-,20+,21+,23+,25+/m1/s1
AuxInfo	1/1/N:25,26,1,2,3,17,5,4,6,8,11,12,9,10,19,7,14,21,15,20,22,13,18,16,23,24,32,35,27,37,33,36,38,28,34,39,29,31,30/E:(1,2)(34,35)/F:25,26,1,2,3,17,5,4,6,8,11,12,9,10,19,7,14,21,15,20,22,13,18,16,23,24,32,35,27,37,33,36,38,34,28,39,29,31,30/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s3;s2d8;d4s7;s4d5;s5d7;s6;s7;d13s14;;s8;s16;s17;s18;s20;s21;s22;s19;s24;s24;d14;d16;s10s13;s9s24;s18s23;s12;s15;s16;s19;s20;s21;s22;s11s23;s1;s2;s3;s4;s5;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s32;s33;s34;s35;s36;s37;s38;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;-3.4766,-.0007,0;-4.3389,-1.5178,0;;-2.6029,-1.5124,0;1.736,-.0012,0;1.7374,1.0057,0;-2.6053,-.5055,0;-4.3427,-.5121,0;-3.469,-2.0123,0;-.8653,-.5013,0;-1.7344,-2.0111,0;-.8628,-1.5082,0;-7.0874,1.5217,0;2.6026,-.5032,0;-7.4157,.5771,0;3.4761,-.0036,0;-8.0535,-.1998,0;-7.6987,-1.1348,0;-6.7125,-1.3007,0;-6.0747,-.5238,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-1.7334,-3.0111,0;-6.1053,1.7098,0;-1.7394,.0029,0;2.6052,1.5109,0;-6.423,.419,0;-3.4657,-3.0123,0;.0038,-2.0073,0;-7.7414,2.2783,0;4.0695,-1.6499,0;-9.5579,-1.0939,0;-7.6817,-2.8847,0;-5.8417,-1.7923,0;-5.2121,-.018,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;-3.4787,.4993,0;-4.7706,-1.77,0;2.9228,-.8872,0;2.2803,-.8855,0;-7.8518,.8216,0;3.9687,.0821,0;-8.3793,.1794,0;-8.1901,-1.2273,0;-6.8794,-1.7721,0;-5.75,-.904,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-3.0319,-3.2609,0;.0043,-2.5073,0;-7.5773,2.7506,0;4.5616,-1.7383,0;-9.994,-.8494,0;-8.1122,-3.1389,0;-5.8368,-2.2923,0;
Duplicates	ChEBI180769_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180769_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180769_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180769_s0.sdf