CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187995_s0 (102360)

Formula C₂₇H₂₆O₁₇

MW 622.49

InChIKey QBUOTXXACHDTNW-GEMOIWNANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 17

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -1.62

logP -2.2924

PSA 283.34

MR 139.453

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -637.12119

PM7_Total_Energy_ev -8686.67655

PM7_Electronic_Energy_ev -79748.22414

PM7_Dipole_Debye 4.33593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.446

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 539.76

PM7_COSMO_Volue_cubic_ang 648.96

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 9.446

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -5.2125

PM7_Electronigativity_ev 5.2125

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 3.2089472363292786

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(cc3O)O[C@@H]2O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C27H26O17/c28-11-5-10(41-27-21(35)17(31)19(33)23(44-27)25(38)39)6-14-15(11)12(29)7-13(42-14)8-1-3-9(4-2-8)40-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/f/h36,38H

InChI_3D 1S/C27H26O17/c28-11-5-10(41-27-21(35)17(31)19(33)23(44-27)25(38)39)6-14-15(11)12(29)7-13(42-14)8-1-3-9(4-2-8)40-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20-,21-,22+,23+,26+,27+/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,22,23,20,21,24,25,18,19,16,17,26,27,34,28,39,40,37,38,41,42,29,35,30,36,43,44,31,32,33/E:(1,2)(3,4)(36,37)(38,39)/F:1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,22,23,20,21,24,25,18,19,16,17,26,27,34,28,39,40,37,38,41,42,35,29,36,30,43,44,31,32,33/E:(1,2)(3,4)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;d16;d17;s9s14;s18s26;s19s27;s12;s16;s17;s20;s21;s22;s23;s24;s25;s10s26;s11s27;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;9.2339,3.834,0;-2.737,3.0499,0;8.5869,4.5965,0;-3.0688,2.1065,0;8.2416,5.5405,0;-3.7096,1.332,0;7.256,5.7097,0;-3.3584,.3957,0;6.6122,4.9445,0;-2.3728,.226,0;6.9575,4.0005,0;-1.732,1.0005,0;2.5998,-1.5032,0;8.8971,2.8924,0;-1.7542,3.2342,0;2.6052,1.5109,0;7.9466,3.8217,0;-2.0768,1.9447,0;.8675,-1.4978,0;10.2178,4.0131,0;-3.3881,3.8089,0;8.2354,7.2905,0;-5.2173,.4436,0;5.7399,6.5838,0;-3.3479,-1.3543,0;5.7465,4.444,0;-1.5038,-.2688,0;6.9552,3.0005,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;9.019,4.848,0;-3.504,2.3526,0;8.7338,5.6286,0;-4.034,1.7125,0;7.4258,6.18,0;-3.8501,.305,0;6.2909,5.3276,0;-2.5415,-.2447,0;6.4651,3.9138,0;-1.4088,.6191,0;1.3004,-1.748,0;10.5413,3.6319,0;-3.2222,4.2806,0;8.6676,7.542,0;-5.6525,.6898,0;5.7396,7.0838,0;-3.7794,-1.6068,0;5.3133,4.6937,0;-1.5008,-.7688,0;

Duplicates ChEBI187995_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187995_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187995_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187995_s0.sdf

Formula	C₂₇H₂₆O₁₇
MW	622.49
InChIKey	QBUOTXXACHDTNW-GEMOIWNANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	17
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-1.62
logP	-2.2924
PSA	283.34
MR	139.453
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-637.12119
PM7_Total_Energy_ev	-8686.67655
PM7_Electronic_Energy_ev	-79748.22414
PM7_Dipole_Debye	4.33593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.446
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	539.76
PM7_COSMO_Volue_cubic_ang	648.96
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	9.446
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-5.2125
PM7_Electronigativity_ev	5.2125
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	3.2089472363292786
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[4-[7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-4-oxo-chromen-2-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(cc3O)O[C@@H]2O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C27H26O17/c28-11-5-10(41-27-21(35)17(31)19(33)23(44-27)25(38)39)6-14-15(11)12(29)7-13(42-14)8-1-3-9(4-2-8)40-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/f/h36,38H
InChI_3D	1S/C27H26O17/c28-11-5-10(41-27-21(35)17(31)19(33)23(44-27)25(38)39)6-14-15(11)12(29)7-13(42-14)8-1-3-9(4-2-8)40-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20-,21-,22+,23+,26+,27+/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,22,23,20,21,24,25,18,19,16,17,26,27,34,28,39,40,37,38,41,42,29,35,30,36,43,44,31,32,33/E:(1,2)(3,4)(36,37)(38,39)/F:1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,22,23,20,21,24,25,18,19,16,17,26,27,34,28,39,40,37,38,41,42,35,29,36,30,43,44,31,32,33/E:(1,2)(3,4)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;d16;d17;s9s14;s18s26;s19s27;s12;s16;s17;s20;s21;s22;s23;s24;s25;s10s26;s11s27;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;9.2339,3.834,0;-2.737,3.0499,0;8.5869,4.5965,0;-3.0688,2.1065,0;8.2416,5.5405,0;-3.7096,1.332,0;7.256,5.7097,0;-3.3584,.3957,0;6.6122,4.9445,0;-2.3728,.226,0;6.9575,4.0005,0;-1.732,1.0005,0;2.5998,-1.5032,0;8.8971,2.8924,0;-1.7542,3.2342,0;2.6052,1.5109,0;7.9466,3.8217,0;-2.0768,1.9447,0;.8675,-1.4978,0;10.2178,4.0131,0;-3.3881,3.8089,0;8.2354,7.2905,0;-5.2173,.4436,0;5.7399,6.5838,0;-3.3479,-1.3543,0;5.7465,4.444,0;-1.5038,-.2688,0;6.9552,3.0005,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;9.019,4.848,0;-3.504,2.3526,0;8.7338,5.6286,0;-4.034,1.7125,0;7.4258,6.18,0;-3.8501,.305,0;6.2909,5.3276,0;-2.5415,-.2447,0;6.4651,3.9138,0;-1.4088,.6191,0;1.3004,-1.748,0;10.5413,3.6319,0;-3.2222,4.2806,0;8.6676,7.542,0;-5.6525,.6898,0;5.7396,7.0838,0;-3.7794,-1.6068,0;5.3133,4.6937,0;-1.5008,-.7688,0;
Duplicates	ChEBI187995_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187995_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187995_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187995_s0.sdf