CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193249_s0 (106615)

Formula C₁₉H₂₀O₉

MW 392.36

InChIKey VXGPHZQOBYDRRN-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 9

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 0.4872

PSA 146.66

MR 96.9442

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.17794

PM7_Total_Energy_ev -5260.35325

PM7_Electronic_Energy_ev -39894.11732

PM7_Dipole_Debye 4.38073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 387

PM7_COSMO_Volue_cubic_ang 431.06

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -5.152

PM7_Electronigativity_ev 5.152

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 3.2656377952755906

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-6-[3-[(~{E})-but-1-enyl]-1-oxo-isochromen-6-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc2c1c(=O)oc(c2)C=CCC)OC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES CC/C=C/c1cc2cc(ccc2c(=O)o1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C19H20O9/c1-2-3-4-10-7-9-8-11(5-6-12(9)18(25)26-10)27-19-15(22)13(20)14(21)16(28-19)17(23)24/h3-8,13-16,19-22H,2H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C19H20O9/c1-2-3-4-10-7-9-8-11(5-6-12(9)18(25)26-10)27-19-15(22)13(20)14(21)16(28-19)17(23)24/h3-8,13-16,19-22H,2H2,1H3,(H,23,24)/b4-3+/t13-,14-,15-,16-,19+/m0/s1

AuxInfo 1/1/N:18,19,11,10,2,1,7,3,5,9,6,4,15,14,16,13,12,8,17,26,25,27,21,24,20,22,28,23/E:(23,24)/F:18,19,11,10,2,1,7,3,5,9,6,4,15,14,16,13,12,8,17,26,25,27,24,21,20,22,28,23/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s4;d7;s9;w10;;s12;s13;s14;s15;s16;;s11s18;d8;d12;s8s9;s13s17;s12;s14;s15;s16;s6s17;s1;s2;s3;s7;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s24;s25;s26;s27;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.7374,1.0057,0;1.736,-.0012,0;;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.3408,-.5059,0;4.3381,-1.5059,0;-3.1409,-1.3434,0;-2.491,-2.1034,0;-2.1421,-3.0461,0;-1.1559,-3.2116,0;-.515,-2.444,0;-.8639,-1.5013,0;6.0675,-2.5105,0;5.2028,-2.0082,0;2.6051,2.5109,0;-2.8076,-.4006,0;3.4774,1.0034,0;-1.8536,-1.3262,0;-4.124,-1.5262,0;-2.1293,-4.7961,0;.3635,-4.0799,0;.3488,-1.9401,0;-.8653,-.5013,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;2.6012,-1.0032,0;4.7745,-.2571,0;3.9044,-1.7548,0;-2.9222,-2.3566,0;-2.634,-3.1361,0;-1.3239,-3.6825,0;-.1923,-2.8259,0;-.3718,-1.4127,0;5.8163,-2.9429,0;6.3186,-2.0782,0;6.4998,-2.7617,0;4.9516,-2.4406,0;5.454,-1.5759,0;-4.449,-1.1462,0;-2.5605,-5.0492,0;.3657,-4.5799,0;.7829,-2.1882,0;

Duplicates ChEBI193249_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193249_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193249_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193249_s0.sdf

Formula	C₁₉H₂₀O₉
MW	392.36
InChIKey	VXGPHZQOBYDRRN-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	9
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	0.4872
PSA	146.66
MR	96.9442
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.17794
PM7_Total_Energy_ev	-5260.35325
PM7_Electronic_Energy_ev	-39894.11732
PM7_Dipole_Debye	4.38073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	387
PM7_COSMO_Volue_cubic_ang	431.06
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-5.152
PM7_Electronigativity_ev	5.152
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	3.2656377952755906
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-[3-[(~{E})-but-1-enyl]-1-oxo-isochromen-6-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc2c1c(=O)oc(c2)C=CCC)OC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	CC/C=C/c1cc2cc(ccc2c(=O)o1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C19H20O9/c1-2-3-4-10-7-9-8-11(5-6-12(9)18(25)26-10)27-19-15(22)13(20)14(21)16(28-19)17(23)24/h3-8,13-16,19-22H,2H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C19H20O9/c1-2-3-4-10-7-9-8-11(5-6-12(9)18(25)26-10)27-19-15(22)13(20)14(21)16(28-19)17(23)24/h3-8,13-16,19-22H,2H2,1H3,(H,23,24)/b4-3+/t13-,14-,15-,16-,19+/m0/s1
AuxInfo	1/1/N:18,19,11,10,2,1,7,3,5,9,6,4,15,14,16,13,12,8,17,26,25,27,21,24,20,22,28,23/E:(23,24)/F:18,19,11,10,2,1,7,3,5,9,6,4,15,14,16,13,12,8,17,26,25,27,24,21,20,22,28,23/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s4;d7;s9;w10;;s12;s13;s14;s15;s16;;s11s18;d8;d12;s8s9;s13s17;s12;s14;s15;s16;s6s17;s1;s2;s3;s7;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s24;s25;s26;s27;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.7374,1.0057,0;1.736,-.0012,0;;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.3408,-.5059,0;4.3381,-1.5059,0;-3.1409,-1.3434,0;-2.491,-2.1034,0;-2.1421,-3.0461,0;-1.1559,-3.2116,0;-.515,-2.444,0;-.8639,-1.5013,0;6.0675,-2.5105,0;5.2028,-2.0082,0;2.6051,2.5109,0;-2.8076,-.4006,0;3.4774,1.0034,0;-1.8536,-1.3262,0;-4.124,-1.5262,0;-2.1293,-4.7961,0;.3635,-4.0799,0;.3488,-1.9401,0;-.8653,-.5013,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;2.6012,-1.0032,0;4.7745,-.2571,0;3.9044,-1.7548,0;-2.9222,-2.3566,0;-2.634,-3.1361,0;-1.3239,-3.6825,0;-.1923,-2.8259,0;-.3718,-1.4127,0;5.8163,-2.9429,0;6.3186,-2.0782,0;6.4998,-2.7617,0;4.9516,-2.4406,0;5.454,-1.5759,0;-4.449,-1.1462,0;-2.5605,-5.0492,0;.3657,-4.5799,0;.7829,-2.1882,0;
Duplicates	ChEBI193249_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193249_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193249_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193249_s0.sdf