CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193214_s0 (106585)

Formula C₁₉H₂₀O₁₀

MW 408.36

InChIKey BWNLJVFWCIKESC-LNNLXFCONA-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 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP -0.4144

PSA 163.73

MR 96.8262

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.5347

PM7_Total_Energy_ev -5555.94573

PM7_Electronic_Energy_ev -44823.36079

PM7_Dipole_Debye 8.10615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -1.279

PM7_COSMO_Area_square_ang 374.21

PM7_COSMO_Volue_cubic_ang 444.4

PM7_Electron_Affinity_ev 1.279

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -5.4275

PM7_Electronigativity_ev 5.4275

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 3.5504105399542003

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

SMILES c1c2c(cc(c1CCC(=O)C)OC3C(C(C(C(O3)C(=O)O)O)O)O)oc(=O)cc2

Canonical_SMILES CC(=O)CCc1cc2ccc(=O)oc2cc1O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C19H20O10/c1-8(20)2-3-9-6-10-4-5-13(21)27-11(10)7-12(9)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h4-7,14-17,19,22-24H,2-3H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C19H20O10/c1-8(20)2-3-9-6-10-4-5-13(21)27-11(10)7-12(9)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h4-7,14-17,19,22-24H,2-3H2,1H3,(H,25,26)/t14-,15+,16+,17+,19+/m1/s1

AuxInfo 1/1/N:17,19,18,7,8,1,2,11,4,3,5,6,9,14,13,15,12,10,16,22,20,27,26,28,21,25,23,29,24/E:(25,26)/F:17,19,18,7,8,1,2,11,4,3,5,6,9,14,13,15,12,10,16,22,20,27,26,28,25,21,23,29,24/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;;s10;s12;s13;s14;s15;s11;s4;s11s18;d9;d10;d11;s5s9;s12s16;s10;s13;s14;s15;s6s16;s1;s2;s7;s8;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s25;s26;s27;s28;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.1468,2.3351,0;-2.5959,-1.5038,0;-2.5003,3.098,0;-2.1556,4.0423,0;-1.1701,4.2122,0;-.5258,3.4474,0;-.8705,2.5031,0;-2.5945,-2.5038,0;-.8653,-.5013,0;-1.7306,-1.0025,0;4.3446,1.5014,0;-2.8094,1.3938,0;-3.4627,-1.005,0;2.6052,1.5109,0;-1.8595,2.3236,0;-4.1308,2.5136,0;-2.1506,5.7923,0;.3454,5.0872,0;.3402,2.9474,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.9326,3.3493,0;-2.6479,4.1301,0;-1.3403,4.6823,0;-.2048,3.8307,0;-.378,2.4168,0;-3.0945,-2.5045,0;-2.0945,-2.503,0;-2.5937,-3.0038,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-4.454,2.1321,0;-2.5829,6.0435,0;.3454,5.5872,0;.7732,3.1974,0;

Duplicates ChEBI193214_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193214_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193214_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193214_s0.sdf

Formula	C₁₉H₂₀O₁₀
MW	408.36
InChIKey	BWNLJVFWCIKESC-LNNLXFCONA-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	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	-0.4144
PSA	163.73
MR	96.8262
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.5347
PM7_Total_Energy_ev	-5555.94573
PM7_Electronic_Energy_ev	-44823.36079
PM7_Dipole_Debye	8.10615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-1.279
PM7_COSMO_Area_square_ang	374.21
PM7_COSMO_Volue_cubic_ang	444.4
PM7_Electron_Affinity_ev	1.279
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-5.4275
PM7_Electronigativity_ev	5.4275
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	3.5504105399542003
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[2-oxo-6-(3-oxobutyl)chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c2c(cc(c1CCC(=O)C)OC3C(C(C(C(O3)C(=O)O)O)O)O)oc(=O)cc2
Canonical_SMILES	CC(=O)CCc1cc2ccc(=O)oc2cc1O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C19H20O10/c1-8(20)2-3-9-6-10-4-5-13(21)27-11(10)7-12(9)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h4-7,14-17,19,22-24H,2-3H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C19H20O10/c1-8(20)2-3-9-6-10-4-5-13(21)27-11(10)7-12(9)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h4-7,14-17,19,22-24H,2-3H2,1H3,(H,25,26)/t14-,15+,16+,17+,19+/m1/s1
AuxInfo	1/1/N:17,19,18,7,8,1,2,11,4,3,5,6,9,14,13,15,12,10,16,22,20,27,26,28,21,25,23,29,24/E:(25,26)/F:17,19,18,7,8,1,2,11,4,3,5,6,9,14,13,15,12,10,16,22,20,27,26,28,25,21,23,29,24/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;;s10;s12;s13;s14;s15;s11;s4;s11s18;d9;d10;d11;s5s9;s12s16;s10;s13;s14;s15;s6s16;s1;s2;s7;s8;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s25;s26;s27;s28;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.1468,2.3351,0;-2.5959,-1.5038,0;-2.5003,3.098,0;-2.1556,4.0423,0;-1.1701,4.2122,0;-.5258,3.4474,0;-.8705,2.5031,0;-2.5945,-2.5038,0;-.8653,-.5013,0;-1.7306,-1.0025,0;4.3446,1.5014,0;-2.8094,1.3938,0;-3.4627,-1.005,0;2.6052,1.5109,0;-1.8595,2.3236,0;-4.1308,2.5136,0;-2.1506,5.7923,0;.3454,5.0872,0;.3402,2.9474,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.9326,3.3493,0;-2.6479,4.1301,0;-1.3403,4.6823,0;-.2048,3.8307,0;-.378,2.4168,0;-3.0945,-2.5045,0;-2.0945,-2.503,0;-2.5937,-3.0038,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-4.454,2.1321,0;-2.5829,6.0435,0;.3454,5.5872,0;.7732,3.1974,0;
Duplicates	ChEBI193214_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193214_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193214_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193214_s0.sdf