CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189783_s0 (103926)

Formula C₁₈H₁₈O₁₀

MW 394.33

InChIKey BPZBSASYSWKXFS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP -0.2735

PSA 151.96

MR 92.8932

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.06157

PM7_Total_Energy_ev -5404.17032

PM7_Electronic_Energy_ev -43062.46512

PM7_Dipole_Debye 4.84777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -1.362

PM7_COSMO_Area_square_ang 354.72

PM7_COSMO_Volue_cubic_ang 421.67

PM7_Electron_Affinity_ev 1.362

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -5.2275

PM7_Electronigativity_ev 5.2275

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 3.5346987776484284

OPENEYE_Name 4-methoxy-9-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-furo[3,2-g]chromen-7-one

SMILES c1coc2c1c(c3c(c2OC4C(C(C(C(O4)CO)O)O)O)oc(=O)cc3)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c3occc3c(c3c2oc(=O)cc3)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C18H18O10/c1-24-14-7-2-3-10(20)27-16(7)17(15-8(14)4-5-25-15)28-18-13(23)12(22)11(21)9(6-19)26-18/h2-5,9,11-13,18-19,21-23H,6H2,1H3

InChI_3D 1S/C18H18O10/c1-24-14-7-2-3-10(20)27-16(7)17(15-8(14)4-5-25-15)28-18-13(23)12(22)11(21)9(6-19)26-18/h2-5,9,11-13,18-19,21-23H,6H2,1H3/t9-,11-,12+,13+,18+/m1/s1

AuxInfo 1/0/N:17,9,10,1,2,18,4,3,15,11,13,12,14,7,5,6,8,16,26,19,24,23,25,28,20,22,21,27/rA:46cCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;s4;d9;s10;;s12;s12;s13;s14;;s15;d11;s2s5;s6s11;s15s16;s12;s13;s14;s18;s8s16;s7s17;s1;s2;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s24;s25;s26;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;4.8065,4.8651,0;4.1682,5.6349,0;4.4645,3.9253,0;3.1777,5.4632,0;3.474,3.7537,0;3.474,-2.0124,0;1.4565,5.7789,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.8257,4.5217,0;6.3204,3.9871,0;5.688,6.5025,0;4.4625,2.9253,0;.4729,5.9593,0;2.6085,3.2528,0;2.6085,-1.5114,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;5.1294,5.2468,0;3.999,6.1054,0;4.9568,3.838,0;3.1802,5.9632,0;3.6446,3.2837,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;1.5467,6.2707,0;1.3663,5.2871,0;6.7539,4.2363,0;5.6904,7.0025,0;4.895,2.6745,0;.3051,6.4303,0;

Duplicates ChEBI189783_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189783_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189783_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189783_s0.sdf

Formula	C₁₈H₁₈O₁₀
MW	394.33
InChIKey	BPZBSASYSWKXFS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	-0.2735
PSA	151.96
MR	92.8932
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.06157
PM7_Total_Energy_ev	-5404.17032
PM7_Electronic_Energy_ev	-43062.46512
PM7_Dipole_Debye	4.84777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-1.362
PM7_COSMO_Area_square_ang	354.72
PM7_COSMO_Volue_cubic_ang	421.67
PM7_Electron_Affinity_ev	1.362
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-5.2275
PM7_Electronigativity_ev	5.2275
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	3.5346987776484284
OPENEYE_Name	4-methoxy-9-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-furo[3,2-g]chromen-7-one
SMILES	c1coc2c1c(c3c(c2OC4C(C(C(C(O4)CO)O)O)O)oc(=O)cc3)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c3occc3c(c3c2oc(=O)cc3)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C18H18O10/c1-24-14-7-2-3-10(20)27-16(7)17(15-8(14)4-5-25-15)28-18-13(23)12(22)11(21)9(6-19)26-18/h2-5,9,11-13,18-19,21-23H,6H2,1H3
InChI_3D	1S/C18H18O10/c1-24-14-7-2-3-10(20)27-16(7)17(15-8(14)4-5-25-15)28-18-13(23)12(22)11(21)9(6-19)26-18/h2-5,9,11-13,18-19,21-23H,6H2,1H3/t9-,11-,12+,13+,18+/m1/s1
AuxInfo	1/0/N:17,9,10,1,2,18,4,3,15,11,13,12,14,7,5,6,8,16,26,19,24,23,25,28,20,22,21,27/rA:46cCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;s4;d9;s10;;s12;s12;s13;s14;;s15;d11;s2s5;s6s11;s15s16;s12;s13;s14;s18;s8s16;s7s17;s1;s2;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s24;s25;s26;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;4.8065,4.8651,0;4.1682,5.6349,0;4.4645,3.9253,0;3.1777,5.4632,0;3.474,3.7537,0;3.474,-2.0124,0;1.4565,5.7789,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.8257,4.5217,0;6.3204,3.9871,0;5.688,6.5025,0;4.4625,2.9253,0;.4729,5.9593,0;2.6085,3.2528,0;2.6085,-1.5114,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;5.1294,5.2468,0;3.999,6.1054,0;4.9568,3.838,0;3.1802,5.9632,0;3.6446,3.2837,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;1.5467,6.2707,0;1.3663,5.2871,0;6.7539,4.2363,0;5.6904,7.0025,0;4.895,2.6745,0;.3051,6.4303,0;
Duplicates	ChEBI189783_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189783_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189783_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189783_s0.sdf