CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6134 (2704)

Formula C₁₉H₂₀O₁₀

MW 408.36

InChIKey SJRACCTZSAUMGO-UHFFFAOYNA-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 5

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP -0.1357

PSA 151.96

MR 97.2592

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.95834

PM7_Total_Energy_ev -5554.033

PM7_Electronic_Energy_ev -42549.13729

PM7_Dipole_Debye 5.91251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 391.73

PM7_COSMO_Volue_cubic_ang 443.13

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 2.9480113608298346

OPENEYE_Name 4-methoxy-7-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]furo[3,2-g]chromen-5-one

SMILES c1coc2c1c(c3c(c2)oc(cc3=O)COC4C(C(C(C(O4)CO)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](OCc2cc(=O)c3c(o2)cc2c(c3OC)cco2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3

InChI_3D 1S/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3/t13-,15-,16+,17-,19-/m1/s1

AuxInfo 1/0/N:17,1,3,9,2,19,18,11,4,10,6,7,15,5,13,12,14,8,16,27,20,25,24,26,28,21,29,22,23/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;;s5s9;d9;;s12;s12;s13;s14;;s11;s15;d10;s3s6;s7s11;s15s16;s12;s13;s14;s19;s8s17;s16s18;s1;s2;s3;s9;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s24;s25;s26;s27;/rC:4.4354,-.3289,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;;.8635,-.5044,0;.005,1.0056,0;-3.9198,3.626,0;-3.2802,4.3947,0;-3.5793,2.6857,0;-2.2901,4.2215,0;-2.5891,2.5124,0;3.474,-2.0124,0;-.8597,1.5079,0;-.5683,4.5344,0;.8552,-1.5044,0;4.4438,1.3027,0;.8737,1.5068,0;-1.9395,3.2794,0;-5.435,2.7505,0;-4.7986,5.2648,0;-3.5787,.9357,0;.4156,4.7132,0;2.6085,-1.5114,0;-1.7244,2.0102,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;-.4343,-.2478,0;-4.2421,4.0083,0;-3.1103,4.865,0;-4.0717,2.5992,0;-2.2917,4.7215,0;-2.7604,2.0427,0;3.7244,-1.5796,0;3.2235,-2.4451,0;3.9067,-2.2628,0;-1.1108,1.0755,0;-.6086,1.9402,0;-.6577,5.0263,0;-.4789,4.0424,0;-5.8681,3.0003,0;-4.8002,5.7648,0;-4.0116,.6856,0;.5842,5.1839,0;

Duplicates ChEBI6134;ChEBI182309_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6134.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6134.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6134.sdf

Formula	C₁₉H₂₀O₁₀
MW	408.36
InChIKey	SJRACCTZSAUMGO-UHFFFAOYNA-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	5
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	-0.1357
PSA	151.96
MR	97.2592
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.95834
PM7_Total_Energy_ev	-5554.033
PM7_Electronic_Energy_ev	-42549.13729
PM7_Dipole_Debye	5.91251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	391.73
PM7_COSMO_Volue_cubic_ang	443.13
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	2.9480113608298346
OPENEYE_Name	4-methoxy-7-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]furo[3,2-g]chromen-5-one
SMILES	c1coc2c1c(c3c(c2)oc(cc3=O)COC4C(C(C(C(O4)CO)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](OCc2cc(=O)c3c(o2)cc2c(c3OC)cco2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3
InChI_3D	1S/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3/t13-,15-,16+,17-,19-/m1/s1
AuxInfo	1/0/N:17,1,3,9,2,19,18,11,4,10,6,7,15,5,13,12,14,8,16,27,20,25,24,26,28,21,29,22,23/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;;s5s9;d9;;s12;s12;s13;s14;;s11;s15;d10;s3s6;s7s11;s15s16;s12;s13;s14;s19;s8s17;s16s18;s1;s2;s3;s9;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s24;s25;s26;s27;/rC:4.4354,-.3289,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;;.8635,-.5044,0;.005,1.0056,0;-3.9198,3.626,0;-3.2802,4.3947,0;-3.5793,2.6857,0;-2.2901,4.2215,0;-2.5891,2.5124,0;3.474,-2.0124,0;-.8597,1.5079,0;-.5683,4.5344,0;.8552,-1.5044,0;4.4438,1.3027,0;.8737,1.5068,0;-1.9395,3.2794,0;-5.435,2.7505,0;-4.7986,5.2648,0;-3.5787,.9357,0;.4156,4.7132,0;2.6085,-1.5114,0;-1.7244,2.0102,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;-.4343,-.2478,0;-4.2421,4.0083,0;-3.1103,4.865,0;-4.0717,2.5992,0;-2.2917,4.7215,0;-2.7604,2.0427,0;3.7244,-1.5796,0;3.2235,-2.4451,0;3.9067,-2.2628,0;-1.1108,1.0755,0;-.6086,1.9402,0;-.6577,5.0263,0;-.4789,4.0424,0;-5.8681,3.0003,0;-4.8002,5.7648,0;-4.0116,.6856,0;.5842,5.1839,0;
Duplicates	ChEBI6134;ChEBI182309_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6134.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6134.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6134.sdf