CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190881_s0 (104764)

Formula C₂₃H₂₆O₁₃

MW 510.45

InChIKey IXYTZUMJSICTCU-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.16

logP -0.7421

PSA 215.83

MR 117.924

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -490.44112

PM7_Total_Energy_ev -7014.12374

PM7_Electronic_Energy_ev -60900.0781

PM7_Dipole_Debye 4.21722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.168

PM7_COSMO_Area_square_ang 475.67

PM7_COSMO_Volue_cubic_ang 548.8

PM7_Electron_Affinity_ev 0.168

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -4.4065

PM7_Electronigativity_ev 4.4065

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 2.290579479768786

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

SMILES c1c(c(cc(c1O)COC)O)C2C(Cc3c(cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O2)O

Canonical_SMILES COCc1cc(O)c(cc1O)[C@H]1Oc2cc(O[C@H]3O[C@H](C(=O)O)[C@H]([C@H]([C@@H]3O)O)O)cc(c2C[C@@H]1O)O

InChI 1/C23H26O13/c1-33-7-8-2-13(25)11(6-12(8)24)20-15(27)5-10-14(26)3-9(4-16(10)35-20)34-23-19(30)17(28)18(29)21(36-23)22(31)32/h2-4,6,15,17-21,23-30H,5,7H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C23H26O13/c1-33-7-8-2-13(25)11(6-12(8)24)20-15(27)5-10-14(26)3-9(4-16(10)35-20)34-23-19(30)17(28)18(29)21(36-23)22(31)32/h2-4,6,15,17-21,23-30H,5,7H2,1H3,(H,31,32)/t15-,17+,18-,19-,20+,21-,23-/m0/s1

AuxInfo 1/1/N:22,2,4,3,14,1,23,7,11,6,5,9,10,12,17,8,19,18,20,15,16,13,21,27,28,29,31,33,32,34,24,30,36,35,25,26/E:(31,32)/F:22,2,4,3,14,1,23,7,11,6,5,9,10,12,17,8,19,18,20,15,16,13,21,27,28,29,31,33,32,34,30,24,36,35,25,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s2;d3s6;s1d7;d2s5;s3d4;s4d6;;s6;s5;s13;s14s15;s16;s18;s19;s20;;s7;d13;s8s15;s16s21;s9;s10;s12;s13;s17;s18;s19;s20;s11s21;s22s23;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;s33;s34;/rC:4.8128,2.1111,0;3.5303,3.6525,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;4.5212,3.8215,0;1.7374,1.0057,0;5.1574,3.0499,0;3.1756,2.712,0;0,1.0057,0;.868,-.4978,0;-2.737,3.0499,0;2.6026,-.5032,0;3.4774,1.0034,0;-3.0688,2.1065,0;3.4761,-.0036,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;5.5672,6.6332,0;4.8699,4.7587,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.1432,3.218,0;2.1899,2.5439,0;.8675,-1.4978,0;-3.3881,3.8089,0;5.2002,.2965,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;5.2185,5.6959,0;5.1326,1.7268,0;3.2122,4.0382,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;-3.504,2.3526,0;3.6456,-.474,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;5.0986,6.8075,0;6.0358,6.4589,0;5.7415,7.1018,0;4.4012,4.933,0;5.3385,4.5844,0;6.3169,3.6869,0;1.8706,2.9287,0;1.3004,-1.748,0;-3.2222,4.2806,0;5.5207,-.0873,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;

Duplicates ChEBI190881_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190881_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190881_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190881_s0.sdf

Formula	C₂₃H₂₆O₁₃
MW	510.45
InChIKey	IXYTZUMJSICTCU-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.16
logP	-0.7421
PSA	215.83
MR	117.924
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-490.44112
PM7_Total_Energy_ev	-7014.12374
PM7_Electronic_Energy_ev	-60900.0781
PM7_Dipole_Debye	4.21722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.168
PM7_COSMO_Area_square_ang	475.67
PM7_COSMO_Volue_cubic_ang	548.8
PM7_Electron_Affinity_ev	0.168
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-4.4065
PM7_Electronigativity_ev	4.4065
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	2.290579479768786
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[(2~{R},3~{S})-2-[2,5-dihydroxy-4-(methoxymethyl)phenyl]-3,5-dihydroxy-chroman-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c(c(cc(c1O)COC)O)C2C(Cc3c(cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O2)O
Canonical_SMILES	COCc1cc(O)c(cc1O)[C@H]1Oc2cc(O[C@H]3O[C@H](C(=O)O)[C@H]([C@H]([C@@H]3O)O)O)cc(c2C[C@@H]1O)O
InChI	1/C23H26O13/c1-33-7-8-2-13(25)11(6-12(8)24)20-15(27)5-10-14(26)3-9(4-16(10)35-20)34-23-19(30)17(28)18(29)21(36-23)22(31)32/h2-4,6,15,17-21,23-30H,5,7H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C23H26O13/c1-33-7-8-2-13(25)11(6-12(8)24)20-15(27)5-10-14(26)3-9(4-16(10)35-20)34-23-19(30)17(28)18(29)21(36-23)22(31)32/h2-4,6,15,17-21,23-30H,5,7H2,1H3,(H,31,32)/t15-,17+,18-,19-,20+,21-,23-/m0/s1
AuxInfo	1/1/N:22,2,4,3,14,1,23,7,11,6,5,9,10,12,17,8,19,18,20,15,16,13,21,27,28,29,31,33,32,34,24,30,36,35,25,26/E:(31,32)/F:22,2,4,3,14,1,23,7,11,6,5,9,10,12,17,8,19,18,20,15,16,13,21,27,28,29,31,33,32,34,30,24,36,35,25,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s2;d3s6;s1d7;d2s5;s3d4;s4d6;;s6;s5;s13;s14s15;s16;s18;s19;s20;;s7;d13;s8s15;s16s21;s9;s10;s12;s13;s17;s18;s19;s20;s11s21;s22s23;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;s33;s34;/rC:4.8128,2.1111,0;3.5303,3.6525,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;4.5212,3.8215,0;1.7374,1.0057,0;5.1574,3.0499,0;3.1756,2.712,0;0,1.0057,0;.868,-.4978,0;-2.737,3.0499,0;2.6026,-.5032,0;3.4774,1.0034,0;-3.0688,2.1065,0;3.4761,-.0036,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;5.5672,6.6332,0;4.8699,4.7587,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.1432,3.218,0;2.1899,2.5439,0;.8675,-1.4978,0;-3.3881,3.8089,0;5.2002,.2965,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;5.2185,5.6959,0;5.1326,1.7268,0;3.2122,4.0382,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;-3.504,2.3526,0;3.6456,-.474,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;5.0986,6.8075,0;6.0358,6.4589,0;5.7415,7.1018,0;4.4012,4.933,0;5.3385,4.5844,0;6.3169,3.6869,0;1.8706,2.9287,0;1.3004,-1.748,0;-3.2222,4.2806,0;5.5207,-.0873,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;
Duplicates	ChEBI190881_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190881_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190881_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190881_s0.sdf