CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4853 (2010)

Formula C₁₅H₁₆O₉

MW 340.29

InChIKey XHCADAYNFIFUHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.23

logP -1.3227

PSA 149.82

MR 78.6522

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.11938

PM7_Total_Energy_ev -4714.71575

PM7_Electronic_Energy_ev -33163.21837

PM7_Dipole_Debye 7.07881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev -1.073

PM7_COSMO_Area_square_ang 324.93

PM7_COSMO_Volue_cubic_ang 365.95

PM7_Electron_Affinity_ev 1.073

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 3.2041623977344242

OPENEYE_Name 7-hydroxy-6-[(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(cc(c1OC3C(C(C(C(O3)CO)O)O)O)O)oc(=O)cc2

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2

InChI_3D 1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1

AuxInfo 1/0/N:7,8,1,2,15,3,6,4,5,13,9,11,10,12,14,23,19,16,21,20,22,17,24,18/rA:40cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;;s10;s10;s11;s12;s13;d9;s4s9;s13s14;s6;s10;s11;s12;s15;s5s14;s1;s2;s7;s8;s10;s11;s12;s13;s14;s15;s15;s19;s20;s21;s22;s23;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.1559,-3.2116,0;-2.1421,-3.0461,0;-.515,-2.444,0;-2.491,-2.1034,0;-.8639,-1.5013,0;-3.6283,-.7734,0;4.3446,1.5014,0;2.6052,1.5109,0;-1.8536,-1.3262,0;-.8675,1.5031,0;.3635,-4.0799,0;-2.1293,-4.7961,0;.3488,-1.9401,0;-4.2782,-.0133,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.3239,-3.6825,0;-2.634,-3.1361,0;-.1923,-2.8259,0;-2.9222,-2.3566,0;-.3718,-1.4127,0;-4.0083,-1.0983,0;-3.2483,-.4484,0;-1.2998,1.2518,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.7829,-2.1882,0;-4.7698,-.1048,0;

Duplicates ChEBI4853;ChEBI73111_m2;ChEBI91998_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4853.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4853.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4853.sdf

Formula	C₁₅H₁₆O₉
MW	340.29
InChIKey	XHCADAYNFIFUHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.23
logP	-1.3227
PSA	149.82
MR	78.6522
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.11938
PM7_Total_Energy_ev	-4714.71575
PM7_Electronic_Energy_ev	-33163.21837
PM7_Dipole_Debye	7.07881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	-1.073
PM7_COSMO_Area_square_ang	324.93
PM7_COSMO_Volue_cubic_ang	365.95
PM7_Electron_Affinity_ev	1.073
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	3.2041623977344242
OPENEYE_Name	7-hydroxy-6-[(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(cc(c1OC3C(C(C(C(O3)CO)O)O)O)O)oc(=O)cc2
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
InChI_3D	1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
AuxInfo	1/0/N:7,8,1,2,15,3,6,4,5,13,9,11,10,12,14,23,19,16,21,20,22,17,24,18/rA:40cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;;s10;s10;s11;s12;s13;d9;s4s9;s13s14;s6;s10;s11;s12;s15;s5s14;s1;s2;s7;s8;s10;s11;s12;s13;s14;s15;s15;s19;s20;s21;s22;s23;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.1559,-3.2116,0;-2.1421,-3.0461,0;-.515,-2.444,0;-2.491,-2.1034,0;-.8639,-1.5013,0;-3.6283,-.7734,0;4.3446,1.5014,0;2.6052,1.5109,0;-1.8536,-1.3262,0;-.8675,1.5031,0;.3635,-4.0799,0;-2.1293,-4.7961,0;.3488,-1.9401,0;-4.2782,-.0133,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.3239,-3.6825,0;-2.634,-3.1361,0;-.1923,-2.8259,0;-2.9222,-2.3566,0;-.3718,-1.4127,0;-4.0083,-1.0983,0;-3.2483,-.4484,0;-1.2998,1.2518,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.7829,-2.1882,0;-4.7698,-.1048,0;
Duplicates	ChEBI4853;ChEBI73111_m2;ChEBI91998_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4853.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4853.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4853.sdf