CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193431_s0 (106773)

Formula C₁₉H₂₀O₁₀

MW 408.36

InChIKey FLWIWUCILZQDIU-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 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 0.1928

PSA 166.89

MR 98.9672

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.53615

PM7_Total_Energy_ev -5555.60363

PM7_Electronic_Energy_ev -44223.01096

PM7_Dipole_Debye 3.8739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 383.02

PM7_COSMO_Volue_cubic_ang 441.7

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -5.136

PM7_Electronigativity_ev 5.136

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 3.2711428571428574

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

SMILES c1cc(c(c2c1c(=O)oc(c2)C=CCC)OC3C(C(C(C(O3)C(=O)O)O)O)O)O

Canonical_SMILES CC/C=C/c1oc(=O)c2c(c1)c(O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)c(cc2)O

InChI 1/C19H20O10/c1-2-3-4-8-7-10-9(18(26)27-8)5-6-11(20)15(10)28-19-14(23)12(21)13(22)16(29-19)17(24)25/h3-7,12-14,16,19-23H,2H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C19H20O10/c1-2-3-4-8-7-10-9(18(26)27-8)5-6-11(20)15(10)28-19-14(23)12(21)13(22)16(29-19)17(24)25/h3-7,12-14,16,19-23H,2H2,1H3,(H,24,25)/b4-3+/t12-,13+,14+,16+,19+/m1/s1

AuxInfo 1/1/N:18,19,11,10,1,2,7,9,3,4,5,15,14,16,6,13,12,8,17,24,27,26,28,21,25,20,22,29,23/E:(24,25)/F:18,19,11,10,1,2,7,9,3,4,5,15,14,16,6,13,12,8,17,24,27,26,28,25,21,20,22,29,23/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s4;s3;d7;s9;w10;;s12;s13;s14;s15;s16;;s11s18;d8;d12;s8s9;s13s17;s5;s12;s14;s15;s16;s6s17;s1;s2;s7;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s24;s25;s26;s27;s28;/rC:.868,1.5138,0;0,1.0057,0;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;4.3408,-.5059,0;4.3381,-1.5059,0;1.2782,-3.8892,0;.2949,-3.7073,0;-.6958,-3.8775,0;-1.333,-3.1067,0;-.9895,-2.1675,0;.0012,-1.9973,0;6.0675,-2.5105,0;5.2028,-2.0082,0;2.6051,2.5109,0;1.9274,-3.1286,0;3.4774,1.0034,0;.6484,-2.7664,0;-.8653,-.5013,0;1.6123,-4.8317,0;-2.2169,-4.7428,0;-2.8455,-2.2264,0;-1.9739,-1.9914,0;.8675,-1.4978,0;.8678,2.0138,0;-.4338,1.2544,0;2.6012,-1.0032,0;4.7745,-.2571,0;3.9044,-1.7548,0;.2916,-4.2073,0;-.5274,-4.3482,0;-1.6565,-3.488,0;-.9878,-1.6675,0;-.1686,-1.5271,0;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;-1.2987,-.2519,0;2.104,-4.9227,0;-2.2201,-5.2427,0;-3.2794,-2.4749,0;-2.1437,-1.5211,0;

Duplicates ChEBI193431_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193431_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193431_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193431_s0.sdf

Formula	C₁₉H₂₀O₁₀
MW	408.36
InChIKey	FLWIWUCILZQDIU-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	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	0.1928
PSA	166.89
MR	98.9672
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.53615
PM7_Total_Energy_ev	-5555.60363
PM7_Electronic_Energy_ev	-44223.01096
PM7_Dipole_Debye	3.8739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	383.02
PM7_COSMO_Volue_cubic_ang	441.7
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-5.136
PM7_Electronigativity_ev	5.136
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	3.2711428571428574
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[3-[(~{E})-but-1-enyl]-6-hydroxy-1-oxo-isochromen-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(c2c1c(=O)oc(c2)C=CCC)OC3C(C(C(C(O3)C(=O)O)O)O)O)O
Canonical_SMILES	CC/C=C/c1oc(=O)c2c(c1)c(O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)c(cc2)O
InChI	1/C19H20O10/c1-2-3-4-8-7-10-9(18(26)27-8)5-6-11(20)15(10)28-19-14(23)12(21)13(22)16(29-19)17(24)25/h3-7,12-14,16,19-23H,2H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C19H20O10/c1-2-3-4-8-7-10-9(18(26)27-8)5-6-11(20)15(10)28-19-14(23)12(21)13(22)16(29-19)17(24)25/h3-7,12-14,16,19-23H,2H2,1H3,(H,24,25)/b4-3+/t12-,13+,14+,16+,19+/m1/s1
AuxInfo	1/1/N:18,19,11,10,1,2,7,9,3,4,5,15,14,16,6,13,12,8,17,24,27,26,28,21,25,20,22,29,23/E:(24,25)/F:18,19,11,10,1,2,7,9,3,4,5,15,14,16,6,13,12,8,17,24,27,26,28,25,21,20,22,29,23/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s4;s3;d7;s9;w10;;s12;s13;s14;s15;s16;;s11s18;d8;d12;s8s9;s13s17;s5;s12;s14;s15;s16;s6s17;s1;s2;s7;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s24;s25;s26;s27;s28;/rC:.868,1.5138,0;0,1.0057,0;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;4.3408,-.5059,0;4.3381,-1.5059,0;1.2782,-3.8892,0;.2949,-3.7073,0;-.6958,-3.8775,0;-1.333,-3.1067,0;-.9895,-2.1675,0;.0012,-1.9973,0;6.0675,-2.5105,0;5.2028,-2.0082,0;2.6051,2.5109,0;1.9274,-3.1286,0;3.4774,1.0034,0;.6484,-2.7664,0;-.8653,-.5013,0;1.6123,-4.8317,0;-2.2169,-4.7428,0;-2.8455,-2.2264,0;-1.9739,-1.9914,0;.8675,-1.4978,0;.8678,2.0138,0;-.4338,1.2544,0;2.6012,-1.0032,0;4.7745,-.2571,0;3.9044,-1.7548,0;.2916,-4.2073,0;-.5274,-4.3482,0;-1.6565,-3.488,0;-.9878,-1.6675,0;-.1686,-1.5271,0;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;-1.2987,-.2519,0;2.104,-4.9227,0;-2.2201,-5.2427,0;-3.2794,-2.4749,0;-2.1437,-1.5211,0;
Duplicates	ChEBI193431_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193431_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193431_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193431_s0.sdf