CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193216_s0 (106587)

Formula C₁₉H₂₀O₁₀

MW 408.36

InChIKey PSUSIZDJWVFDNK-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 7

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 -0.17

logP -0.0861

PSA 159.19

MR 95.5972

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.46144

PM7_Total_Energy_ev -5554.57036

PM7_Electronic_Energy_ev -45073.63086

PM7_Dipole_Debye 5.77726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 377.75

PM7_COSMO_Volue_cubic_ang 451.3

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 2.999040235407158

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

SMILES c1cc2c(c(c1)OC3C(C(C(C(O3)C(=O)O)O)O)O)cc(oc2=O)C4C(O4)CC

Canonical_SMILES CC[C@H]1O[C@@H]1c1oc(=O)c2c(c1)c(ccc2)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C19H20O10/c1-2-9-15(26-9)11-6-8-7(18(25)27-11)4-3-5-10(8)28-19-14(22)12(20)13(21)16(29-19)17(23)24/h3-6,9,12-16,19-22H,2H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C19H20O10/c1-2-9-15(26-9)11-6-8-7(18(25)27-11)4-3-5-10(8)28-19-14(22)12(20)13(21)16(29-19)17(23)24/h3-6,9,12-16,19-22H,2H2,1H3,(H,23,24)/t9-,12+,13-,14+,15+,16-,19+/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,7,4,5,16,6,9,14,13,15,11,12,10,8,17,27,26,28,21,25,20,23,22,29,24/E:(23,24)/F:18,19,1,2,3,7,4,5,16,6,9,14,13,15,11,12,10,8,17,27,26,28,25,21,20,23,22,29,24/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;s4;d7;;s9;s10;s12;s13;s14;s11;s15;;s16s18;d8;d10;s8s9;s11s16;s12s17;s10;s13;s14;s15;s6s17;s1;s2;s3;s7;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s25;s26;s27;s28;/rC:0,1.0057,0;.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;.868,-.4978,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;1.2782,-3.8892,0;4.3408,-.5059,0;.2949,-3.7073,0;-.6958,-3.8775,0;-1.333,-3.1067,0;-.9895,-2.1675,0;4.9853,.2586,0;.0012,-1.9973,0;6.719,1.2559,0;5.8522,.7573,0;2.6051,2.5109,0;1.9274,-3.1286,0;3.4774,1.0034,0;5.3269,-.6832,0;.6484,-2.7664,0;1.6123,-4.8317,0;-2.2169,-4.7428,0;-2.8455,-2.2264,0;-.986,-1.1675,0;.8675,-1.4978,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;4.1683,-.9752,0;.2916,-4.2073,0;-.5274,-4.3482,0;-1.6565,-3.488,0;-1.4817,-2.0794,0;4.6647,.6423,0;-.1686,-1.5271,0;6.9683,.8225,0;6.4697,1.6893,0;7.1524,1.5052,0;6.1015,.3239,0;5.6028,1.1907,0;2.104,-4.9227,0;-2.2201,-5.2427,0;-3.2794,-2.4749,0;-1.4182,-.916,0;

Duplicates ChEBI193216_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193216_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193216_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193216_s0.sdf

Formula	C₁₉H₂₀O₁₀
MW	408.36
InChIKey	PSUSIZDJWVFDNK-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	7
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	-0.17
logP	-0.0861
PSA	159.19
MR	95.5972
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.46144
PM7_Total_Energy_ev	-5554.57036
PM7_Electronic_Energy_ev	-45073.63086
PM7_Dipole_Debye	5.77726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	377.75
PM7_COSMO_Volue_cubic_ang	451.3
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	2.999040235407158
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[3-[(2~{S},3~{R})-3-ethyloxiran-2-yl]-1-oxo-isochromen-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc2c(c(c1)OC3C(C(C(C(O3)C(=O)O)O)O)O)cc(oc2=O)C4C(O4)CC
Canonical_SMILES	CC[C@H]1O[C@@H]1c1oc(=O)c2c(c1)c(ccc2)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C19H20O10/c1-2-9-15(26-9)11-6-8-7(18(25)27-11)4-3-5-10(8)28-19-14(22)12(20)13(21)16(29-19)17(23)24/h3-6,9,12-16,19-22H,2H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C19H20O10/c1-2-9-15(26-9)11-6-8-7(18(25)27-11)4-3-5-10(8)28-19-14(22)12(20)13(21)16(29-19)17(23)24/h3-6,9,12-16,19-22H,2H2,1H3,(H,23,24)/t9-,12+,13-,14+,15+,16-,19+/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,7,4,5,16,6,9,14,13,15,11,12,10,8,17,27,26,28,21,25,20,23,22,29,24/E:(23,24)/F:18,19,1,2,3,7,4,5,16,6,9,14,13,15,11,12,10,8,17,27,26,28,25,21,20,23,22,29,24/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;s4;d7;;s9;s10;s12;s13;s14;s11;s15;;s16s18;d8;d10;s8s9;s11s16;s12s17;s10;s13;s14;s15;s6s17;s1;s2;s3;s7;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s25;s26;s27;s28;/rC:0,1.0057,0;.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;.868,-.4978,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;1.2782,-3.8892,0;4.3408,-.5059,0;.2949,-3.7073,0;-.6958,-3.8775,0;-1.333,-3.1067,0;-.9895,-2.1675,0;4.9853,.2586,0;.0012,-1.9973,0;6.719,1.2559,0;5.8522,.7573,0;2.6051,2.5109,0;1.9274,-3.1286,0;3.4774,1.0034,0;5.3269,-.6832,0;.6484,-2.7664,0;1.6123,-4.8317,0;-2.2169,-4.7428,0;-2.8455,-2.2264,0;-.986,-1.1675,0;.8675,-1.4978,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;4.1683,-.9752,0;.2916,-4.2073,0;-.5274,-4.3482,0;-1.6565,-3.488,0;-1.4817,-2.0794,0;4.6647,.6423,0;-.1686,-1.5271,0;6.9683,.8225,0;6.4697,1.6893,0;7.1524,1.5052,0;6.1015,.3239,0;5.6028,1.1907,0;2.104,-4.9227,0;-2.2201,-5.2427,0;-3.2794,-2.4749,0;-1.4182,-.916,0;
Duplicates	ChEBI193216_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193216_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193216_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193216_s0.sdf