CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190897_s0 (104781)

Formula C₂₆H₂₈O₁₇

MW 612.5

InChIKey PMNDMSVWSAFRPO-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 17

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -3.14

logP -2.785

PSA 282.59

MR 133.902

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -643.35978

PM7_Total_Energy_ev -8590.0907

PM7_Electronic_Energy_ev -88118.19305

PM7_Dipole_Debye 6.51992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 490.52

PM7_COSMO_Volue_cubic_ang 645.78

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -4.8705

PM7_Electronigativity_ev 4.8705

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 2.836514438598589

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

SMILES c1cc(c(cc1C2C(C(=O)c3c(cc(cc3OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O2)OC5C(C(C(O5)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)O[C@H]1[C@@H](Oc2c(C1=O)c(cc(c2)O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O

InChI 1/C26H28O17/c27-6-13-15(31)19(35)25(41-13)42-22-16(32)14-11(39-21(22)7-1-2-9(29)10(30)3-7)4-8(28)5-12(14)40-26-20(36)17(33)18(34)23(43-26)24(37)38/h1-5,13,15,17-23,25-31,33-36H,6H2,(H,37,38)/f/h37H

InChI_3D 1S/C26H28O17/c27-6-13-15(31)19(35)25(41-13)42-22-16(32)14-11(39-21(22)7-1-2-9(29)10(30)3-7)4-8(28)5-12(14)40-26-20(36)17(33)18(34)23(43-26)24(37)38/h1-5,13,15,17-23,25-31,33-36H,6H2,(H,37,38)/t13-,15-,17+,18-,19+,20+,21+,22-,23-,25-,26+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,26,7,11,9,10,8,12,23,6,20,13,19,18,22,21,15,16,17,14,25,24,41,34,32,33,38,27,37,36,40,39,28,35,29,42,31,43,30/E:(37,38)/F:1,2,3,4,5,26,7,11,9,10,8,12,23,6,20,13,19,18,22,21,15,16,17,14,25,24,41,34,32,33,38,27,37,36,40,39,35,28,29,42,31,43,30/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;;s7;s13s15;s14;s17;s18;;s19;s20;s20;s21;s22;s23;d13;d14;s8s15;s17s24;s23s25;s9;s10;s11;s14;s18;s19;s20;s21;s22;s26;s12s24;s16s25;s1;s2;s3;s4;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;1.2782,-3.8892,0;3.4774,1.0034,0;3.4761,-.0036,0;.2949,-3.7073,0;-.6958,-3.8775,0;-1.333,-3.1067,0;7.7582,.0719,0;-.9895,-2.1675,0;7.1153,.8398,0;7.2251,-.7741,0;.0012,-1.9973,0;6.1854,.4679,0;6.627,-2.4187,0;2.5998,-1.5032,0;1.9274,-3.1286,0;2.6052,1.5109,0;.6484,-2.7664,0;6.2539,-.5343,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;1.6123,-4.8317,0;-2.2169,-4.7428,0;-2.8455,-2.2264,0;8.9764,1.3283,0;-.986,-1.1675,0;6.6483,1.7241,0;6.2853,-3.3585,0;.8675,-1.4978,0;5.2002,.2965,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;.2916,-4.2073,0;-.5274,-4.3482,0;-1.6565,-3.488,0;8.1513,-.2371,0;-1.4817,-2.0794,0;7.5304,1.1186,0;7.6741,-.9941,0;-.1686,-1.5271,0;6.0489,.949,0;7.0969,-2.5896,0;6.1572,-2.2478,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;2.104,-4.9227,0;-2.2201,-5.2427,0;-3.2794,-2.4749,0;9.4613,1.2063,0;-1.4182,-.916,0;6.9144,2.1473,0;6.6068,-3.7414,0;

Duplicates ChEBI190897_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190897_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190897_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190897_s0.sdf

Formula	C₂₆H₂₈O₁₇
MW	612.5
InChIKey	PMNDMSVWSAFRPO-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	17
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-3.14
logP	-2.785
PSA	282.59
MR	133.902
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-643.35978
PM7_Total_Energy_ev	-8590.0907
PM7_Electronic_Energy_ev	-88118.19305
PM7_Dipole_Debye	6.51992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	490.52
PM7_COSMO_Volue_cubic_ang	645.78
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-4.8705
PM7_Electronigativity_ev	4.8705
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	2.836514438598589
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[(2~{S},3~{S})-3-[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-chroman-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1C2C(C(=O)c3c(cc(cc3OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O2)OC5C(C(C(O5)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)O[C@H]1[C@@H](Oc2c(C1=O)c(cc(c2)O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O
InChI	1/C26H28O17/c27-6-13-15(31)19(35)25(41-13)42-22-16(32)14-11(39-21(22)7-1-2-9(29)10(30)3-7)4-8(28)5-12(14)40-26-20(36)17(33)18(34)23(43-26)24(37)38/h1-5,13,15,17-23,25-31,33-36H,6H2,(H,37,38)/f/h37H
InChI_3D	1S/C26H28O17/c27-6-13-15(31)19(35)25(41-13)42-22-16(32)14-11(39-21(22)7-1-2-9(29)10(30)3-7)4-8(28)5-12(14)40-26-20(36)17(33)18(34)23(43-26)24(37)38/h1-5,13,15,17-23,25-31,33-36H,6H2,(H,37,38)/t13-,15-,17+,18-,19+,20+,21+,22-,23-,25-,26+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,26,7,11,9,10,8,12,23,6,20,13,19,18,22,21,15,16,17,14,25,24,41,34,32,33,38,27,37,36,40,39,28,35,29,42,31,43,30/E:(37,38)/F:1,2,3,4,5,26,7,11,9,10,8,12,23,6,20,13,19,18,22,21,15,16,17,14,25,24,41,34,32,33,38,27,37,36,40,39,35,28,29,42,31,43,30/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;;s7;s13s15;s14;s17;s18;;s19;s20;s20;s21;s22;s23;d13;d14;s8s15;s17s24;s23s25;s9;s10;s11;s14;s18;s19;s20;s21;s22;s26;s12s24;s16s25;s1;s2;s3;s4;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;1.2782,-3.8892,0;3.4774,1.0034,0;3.4761,-.0036,0;.2949,-3.7073,0;-.6958,-3.8775,0;-1.333,-3.1067,0;7.7582,.0719,0;-.9895,-2.1675,0;7.1153,.8398,0;7.2251,-.7741,0;.0012,-1.9973,0;6.1854,.4679,0;6.627,-2.4187,0;2.5998,-1.5032,0;1.9274,-3.1286,0;2.6052,1.5109,0;.6484,-2.7664,0;6.2539,-.5343,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;1.6123,-4.8317,0;-2.2169,-4.7428,0;-2.8455,-2.2264,0;8.9764,1.3283,0;-.986,-1.1675,0;6.6483,1.7241,0;6.2853,-3.3585,0;.8675,-1.4978,0;5.2002,.2965,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;.2916,-4.2073,0;-.5274,-4.3482,0;-1.6565,-3.488,0;8.1513,-.2371,0;-1.4817,-2.0794,0;7.5304,1.1186,0;7.6741,-.9941,0;-.1686,-1.5271,0;6.0489,.949,0;7.0969,-2.5896,0;6.1572,-2.2478,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;2.104,-4.9227,0;-2.2201,-5.2427,0;-3.2794,-2.4749,0;9.4613,1.2063,0;-1.4182,-.916,0;6.9144,2.1473,0;6.6068,-3.7414,0;
Duplicates	ChEBI190897_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190897_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190897_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190897_s0.sdf