CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193259_s0 (106624)

Formula C₁₉H₂₀O₉

MW 392.36

InChIKey MUGSXTQKMYNILA-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 0.1051

PSA 146.66

MR 96.3442

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.7096

PM7_Total_Energy_ev -5260.11847

PM7_Electronic_Energy_ev -42799.36046

PM7_Dipole_Debye 6.19405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 353.82

PM7_COSMO_Volue_cubic_ang 436.86

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -5.0305

PM7_Electronigativity_ev 5.0305

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 3.102357515017776

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(~{E})-4-(1-oxoisochromen-3-yl)but-3-enoxy]tetrahydropyran-2-carboxylic acid

SMILES c1ccc2c(c1)cc(oc2=O)C=CCCOC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@H](OCC/C=C/c2cc3ccccc3c(=O)o2)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C19H20O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)26-8-4-3-6-11-9-10-5-1-2-7-12(10)18(25)27-11/h1-3,5-7,9,13-16,19-22H,4,8H2,(H,23,24)/f/h23H

InChI_3D 1S/C19H20O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)26-8-4-3-6-11-9-10-5-1-2-7-12(10)18(25)27-11/h1-3,5-7,9,13-16,19-22H,4,8H2,(H,23,24)/b6-3+/t13-,14+,15+,16+,19+/m1/s1

AuxInfo 1/1/N:1,2,11,18,3,10,4,19,7,5,9,6,15,14,16,13,12,8,17,26,25,27,21,24,20,28,22,23/E:(23,24)/F:1,2,11,18,3,10,4,19,7,5,9,6,15,14,16,13,12,8,17,26,25,27,24,21,20,28,22,23/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s9;w10;;s12;s13;s14;s15;s16;s11;s18;d8;d12;s8s9;s13s17;s12;s14;s15;s16;s17s19;s1;s2;s3;s4;s7;s10;s11;s13;s14;s15;s16;s17;s18;s18;s19;s19;s24;s25;s26;s27;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.3408,-.5059,0;5.2081,-.0082,0;7.3839,-3.9053,0;8.3678,-3.7265,0;9.3579,-3.8998,0;9.9975,-3.1311,0;9.657,-2.1908,0;8.6669,-2.0175,0;6.0728,-.5105,0;6.9375,-1.0129,0;2.6051,2.5109,0;6.7371,-3.1426,0;3.4774,1.0034,0;8.0172,-2.7845,0;7.0467,-4.8467,0;10.8762,-4.77,0;11.5128,-2.2556,0;9.6565,-.4408,0;7.8022,-1.5152,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;4.3394,-1.0059,0;5.2095,.4918,0;8.3694,-4.2265,0;9.1879,-4.37,0;10.3198,-3.5134,0;10.1495,-2.1043,0;8.8382,-1.5478,0;6.324,-.0782,0;5.8217,-.9429,0;7.1887,-.5805,0;6.6864,-1.4452,0;6.5548,-4.9361,0;10.8778,-5.27,0;11.9459,-2.5055,0;10.0895,-.1907,0;

Duplicates ChEBI193259_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193259_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193259_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193259_s0.sdf

Formula	C₁₉H₂₀O₉
MW	392.36
InChIKey	MUGSXTQKMYNILA-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	0.1051
PSA	146.66
MR	96.3442
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.7096
PM7_Total_Energy_ev	-5260.11847
PM7_Electronic_Energy_ev	-42799.36046
PM7_Dipole_Debye	6.19405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	353.82
PM7_COSMO_Volue_cubic_ang	436.86
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-5.0305
PM7_Electronigativity_ev	5.0305
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	3.102357515017776
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(~{E})-4-(1-oxoisochromen-3-yl)but-3-enoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1ccc2c(c1)cc(oc2=O)C=CCCOC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@H](OCC/C=C/c2cc3ccccc3c(=O)o2)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C19H20O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)26-8-4-3-6-11-9-10-5-1-2-7-12(10)18(25)27-11/h1-3,5-7,9,13-16,19-22H,4,8H2,(H,23,24)/f/h23H
InChI_3D	1S/C19H20O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)26-8-4-3-6-11-9-10-5-1-2-7-12(10)18(25)27-11/h1-3,5-7,9,13-16,19-22H,4,8H2,(H,23,24)/b6-3+/t13-,14+,15+,16+,19+/m1/s1
AuxInfo	1/1/N:1,2,11,18,3,10,4,19,7,5,9,6,15,14,16,13,12,8,17,26,25,27,21,24,20,28,22,23/E:(23,24)/F:1,2,11,18,3,10,4,19,7,5,9,6,15,14,16,13,12,8,17,26,25,27,24,21,20,28,22,23/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s9;w10;;s12;s13;s14;s15;s16;s11;s18;d8;d12;s8s9;s13s17;s12;s14;s15;s16;s17s19;s1;s2;s3;s4;s7;s10;s11;s13;s14;s15;s16;s17;s18;s18;s19;s19;s24;s25;s26;s27;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.3408,-.5059,0;5.2081,-.0082,0;7.3839,-3.9053,0;8.3678,-3.7265,0;9.3579,-3.8998,0;9.9975,-3.1311,0;9.657,-2.1908,0;8.6669,-2.0175,0;6.0728,-.5105,0;6.9375,-1.0129,0;2.6051,2.5109,0;6.7371,-3.1426,0;3.4774,1.0034,0;8.0172,-2.7845,0;7.0467,-4.8467,0;10.8762,-4.77,0;11.5128,-2.2556,0;9.6565,-.4408,0;7.8022,-1.5152,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;4.3394,-1.0059,0;5.2095,.4918,0;8.3694,-4.2265,0;9.1879,-4.37,0;10.3198,-3.5134,0;10.1495,-2.1043,0;8.8382,-1.5478,0;6.324,-.0782,0;5.8217,-.9429,0;7.1887,-.5805,0;6.6864,-1.4452,0;6.5548,-4.9361,0;10.8778,-5.27,0;11.9459,-2.5055,0;10.0895,-.1907,0;
Duplicates	ChEBI193259_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193259_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193259_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193259_s0.sdf