CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193495_s0 (106827)

Formula C₁₉H₂₀O₁₀

MW 408.36

InChIKey XJAUJZDVHCZVLN-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP -0.1811

PSA 155.89

MR 97.5882

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.06794

PM7_Total_Energy_ev -5554.74793

PM7_Electronic_Energy_ev -43888.16577

PM7_Dipole_Debye 7.11743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.412

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 384.9

PM7_COSMO_Volue_cubic_ang 456.47

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 9.412

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -5.313

PM7_Electronigativity_ev 5.313

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 3.4432750670895342

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[[6-[(~{E})-2-methoxyvinyl]-2-oxo-chromen-7-yl]methoxy]tetrahydropyran-2-carboxylic acid

SMILES c1c2c(cc(c1C=COC)COC3C(C(C(C(O3)C(=O)O)O)O)O)oc(=O)cc2

Canonical_SMILES CO/C=C/c1cc2ccc(=O)oc2cc1CO[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C19H20O10/c1-26-5-4-9-6-10-2-3-13(20)28-12(10)7-11(9)8-27-19-16(23)14(21)15(22)17(29-19)18(24)25/h2-7,14-17,19,21-23H,8H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C19H20O10/c1-26-5-4-9-6-10-2-3-13(20)28-12(10)7-11(9)8-27-19-16(23)14(21)15(22)17(29-19)18(24)25/h2-7,14-17,19,21-23H,8H2,1H3,(H,24,25)/b5-4+/t14-,15+,16+,17+,19+/m1/s1

AuxInfo 1/1/N:18,7,8,10,11,1,2,19,4,3,5,6,9,15,14,16,13,12,17,20,26,25,27,21,24,28,29,22,23/E:(24,25)/F:18,7,8,10,11,1,2,19,4,3,5,6,9,15,14,16,13,12,17,20,26,25,27,24,21,28,29,22,23/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;d7;s8;s4;w10;;s12;s13;s14;s15;s16;;s5;d9;d12;s6s9;s13s17;s12;s14;s15;s16;s11s18;s17s19;s1;s2;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s24;s25;s26;s27;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0057,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.3303,4.3929,0;-2.3131,4.2086,0;-3.3042,4.3763,0;-3.9395,3.6039,0;-3.5937,2.6656,0;-2.6026,2.4979,0;-1.7277,-3.0025,0;-.8675,1.5031,0;4.3446,1.5014,0;-.6792,3.6339,0;2.6052,1.5109,0;-1.9573,3.2686,0;-.9985,5.3363,0;-4.8275,5.2378,0;-5.4498,2.7199,0;-3.5832,.9156,0;-1.7292,-2.0025,0;-1.735,2.0005,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.2987,-.2519,0;-.4305,-1.7506,0;-2.3176,4.7086,0;-3.1369,4.8475,0;-4.2639,3.9844,0;-4.0856,2.5763,0;-2.7712,2.0272,0;-1.2277,-3.0018,0;-2.2277,-3.0032,0;-1.727,-3.5025,0;-1.1162,1.0693,0;-.6188,1.9369,0;-.507,5.4285,0;-4.8319,5.7378,0;-5.8843,2.9673,0;-4.0148,.663,0;

Duplicates ChEBI193495_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193495_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193495_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193495_s0.sdf

Formula	C₁₉H₂₀O₁₀
MW	408.36
InChIKey	XJAUJZDVHCZVLN-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	-0.1811
PSA	155.89
MR	97.5882
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.06794
PM7_Total_Energy_ev	-5554.74793
PM7_Electronic_Energy_ev	-43888.16577
PM7_Dipole_Debye	7.11743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.412
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	384.9
PM7_COSMO_Volue_cubic_ang	456.47
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	9.412
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-5.313
PM7_Electronigativity_ev	5.313
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	3.4432750670895342
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[[6-[(~{E})-2-methoxyvinyl]-2-oxo-chromen-7-yl]methoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1c2c(cc(c1C=COC)COC3C(C(C(C(O3)C(=O)O)O)O)O)oc(=O)cc2
Canonical_SMILES	CO/C=C/c1cc2ccc(=O)oc2cc1CO[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C19H20O10/c1-26-5-4-9-6-10-2-3-13(20)28-12(10)7-11(9)8-27-19-16(23)14(21)15(22)17(29-19)18(24)25/h2-7,14-17,19,21-23H,8H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C19H20O10/c1-26-5-4-9-6-10-2-3-13(20)28-12(10)7-11(9)8-27-19-16(23)14(21)15(22)17(29-19)18(24)25/h2-7,14-17,19,21-23H,8H2,1H3,(H,24,25)/b5-4+/t14-,15+,16+,17+,19+/m1/s1
AuxInfo	1/1/N:18,7,8,10,11,1,2,19,4,3,5,6,9,15,14,16,13,12,17,20,26,25,27,21,24,28,29,22,23/E:(24,25)/F:18,7,8,10,11,1,2,19,4,3,5,6,9,15,14,16,13,12,17,20,26,25,27,24,21,28,29,22,23/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;d7;s8;s4;w10;;s12;s13;s14;s15;s16;;s5;d9;d12;s6s9;s13s17;s12;s14;s15;s16;s11s18;s17s19;s1;s2;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s24;s25;s26;s27;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0057,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.3303,4.3929,0;-2.3131,4.2086,0;-3.3042,4.3763,0;-3.9395,3.6039,0;-3.5937,2.6656,0;-2.6026,2.4979,0;-1.7277,-3.0025,0;-.8675,1.5031,0;4.3446,1.5014,0;-.6792,3.6339,0;2.6052,1.5109,0;-1.9573,3.2686,0;-.9985,5.3363,0;-4.8275,5.2378,0;-5.4498,2.7199,0;-3.5832,.9156,0;-1.7292,-2.0025,0;-1.735,2.0005,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.2987,-.2519,0;-.4305,-1.7506,0;-2.3176,4.7086,0;-3.1369,4.8475,0;-4.2639,3.9844,0;-4.0856,2.5763,0;-2.7712,2.0272,0;-1.2277,-3.0018,0;-2.2277,-3.0032,0;-1.727,-3.5025,0;-1.1162,1.0693,0;-.6188,1.9369,0;-.507,5.4285,0;-4.8319,5.7378,0;-5.8843,2.9673,0;-4.0148,.663,0;
Duplicates	ChEBI193495_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193495_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193495_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193495_s0.sdf