CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5170 (2194)

Formula C₁₆H₁₈O₁₀

MW 370.31

InChIKey CRSFLLTWRCYNNX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.15

logP -1.3141

PSA 159.05

MR 85.1442

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.39986

PM7_Total_Energy_ev -5159.54215

PM7_Electronic_Energy_ev -39656.913

PM7_Dipole_Debye 5.4467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -1.204

PM7_COSMO_Area_square_ang 334.87

PM7_COSMO_Volue_cubic_ang 390.96

PM7_Electron_Affinity_ev 1.204

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 3.3335177560473497

OPENEYE_Name 7-hydroxy-6-methoxy-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one

SMILES c1c2c(c(c(c1OC)O)OC3C(C(C(C(O3)CO)O)O)O)oc(=O)cc2

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(O)c(OC)cc3c2oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3

InChI_3D 1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1

AuxInfo 1/0/N:15,7,8,1,16,2,4,13,9,11,6,10,12,3,5,14,24,17,22,20,21,23,26,19,18,25/rA:44cCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;d7;s8;;s10;s10;s11;s12;;s13;d9;s3s9;s13s14;s6;s10;s11;s12;s16;s5s14;s4s15;s1;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s20;s21;s22;s23;s24;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.0665,4.8746,0;2.4286,5.6448,0;2.7238,3.9351,0;1.4381,5.4738,0;1.7332,3.7641,0;-1.732,-.0025,0;-.283,5.7906,0;4.3446,1.5014,0;2.6052,1.5109,0;1.0854,4.5326,0;-.8675,1.5031,0;4.5797,3.9956,0;3.949,6.5114,0;2.7212,2.9351,0;-1.2665,5.9717,0;.8674,3.2638,0;-.8653,-.5013,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.3896,5.2562,0;2.2598,6.1154,0;3.216,3.8475,0;1.4409,5.9738,0;1.9035,3.294,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.1925,6.2824,0;-.3735,5.2989,0;-.869,2.0031,0;5.0134,4.2445,0;3.9517,7.0114,0;3.1535,2.684,0;-1.4339,6.4428,0;

Duplicates ChEBI5170

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5170.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5170.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5170.sdf

Formula	C₁₆H₁₈O₁₀
MW	370.31
InChIKey	CRSFLLTWRCYNNX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.15
logP	-1.3141
PSA	159.05
MR	85.1442
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.39986
PM7_Total_Energy_ev	-5159.54215
PM7_Electronic_Energy_ev	-39656.913
PM7_Dipole_Debye	5.4467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-1.204
PM7_COSMO_Area_square_ang	334.87
PM7_COSMO_Volue_cubic_ang	390.96
PM7_Electron_Affinity_ev	1.204
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	3.3335177560473497
OPENEYE_Name	7-hydroxy-6-methoxy-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
SMILES	c1c2c(c(c(c1OC)O)OC3C(C(C(C(O3)CO)O)O)O)oc(=O)cc2
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(O)c(OC)cc3c2oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3
InChI_3D	1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1
AuxInfo	1/0/N:15,7,8,1,16,2,4,13,9,11,6,10,12,3,5,14,24,17,22,20,21,23,26,19,18,25/rA:44cCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;d7;s8;;s10;s10;s11;s12;;s13;d9;s3s9;s13s14;s6;s10;s11;s12;s16;s5s14;s4s15;s1;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s20;s21;s22;s23;s24;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.0665,4.8746,0;2.4286,5.6448,0;2.7238,3.9351,0;1.4381,5.4738,0;1.7332,3.7641,0;-1.732,-.0025,0;-.283,5.7906,0;4.3446,1.5014,0;2.6052,1.5109,0;1.0854,4.5326,0;-.8675,1.5031,0;4.5797,3.9956,0;3.949,6.5114,0;2.7212,2.9351,0;-1.2665,5.9717,0;.8674,3.2638,0;-.8653,-.5013,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.3896,5.2562,0;2.2598,6.1154,0;3.216,3.8475,0;1.4409,5.9738,0;1.9035,3.294,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.1925,6.2824,0;-.3735,5.2989,0;-.869,2.0031,0;5.0134,4.2445,0;3.9517,7.0114,0;3.1535,2.684,0;-1.4339,6.4428,0;
Duplicates	ChEBI5170
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5170.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5170.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5170.sdf