CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7892 (3527)

Formula C₁₅H₂₀O₈

MW 328.32

InChIKey AVIUTYMRHHBXPB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP -0.9235

PSA 125.68

MR 77.2737

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.85732

PM7_Total_Energy_ev -4474.02276

PM7_Electronic_Energy_ev -32923.65699

PM7_Dipole_Debye 7.37079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -0.096

PM7_COSMO_Area_square_ang 320.2

PM7_COSMO_Volue_cubic_ang 376.71

PM7_Electron_Affinity_ev 0.096

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 8.986

PM7_Global_Hardness_ev 4.493

PM7_Global_Softness_ev 0.22256843979523702

PM7_Chemical_Potential_ev -4.589

PM7_Electronigativity_ev 4.589

PM7_Back_Donation_Energy_ev -1.12325

PM7_Electrophilicity_ev 2.3435255953705765

OPENEYE_Name 1-[4-methoxy-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]ethanone

SMILES c1cc(cc(c1C(=O)C)OC2C(C(C(C(O2)CO)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(OC)ccc2C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3

InChI_3D 1S/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1

AuxInfo 1/0/N:13,14,2,1,3,15,7,5,4,6,11,9,8,10,12,21,16,19,18,20,23,22,17/rA:43cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;s8;s9;s10;s7;;s11;d7;s11s12;s8;s9;s10;s15;s6s12;s5s14;s1;s2;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;/rC:3.5424,3.7226,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;3.8369,2.0128,0;2.1987,2.6108,0;1.9143,4.3224,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2627,5.2597,0;4.1334,.3063,0;-1.4725,3.1448,0;.9283,4.1555,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.4778,1.2451,0;3.7159,4.1915,0;4.6727,3.037,0;2.6748,1.3724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.7314,5.0854,0;1.7941,5.4339,0;2.437,5.7283,0;3.664,.4785,0;4.6029,.1341,0;3.9613,-.1631,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI7892

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7892.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7892.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7892.sdf

Formula	C₁₅H₂₀O₈
MW	328.32
InChIKey	AVIUTYMRHHBXPB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	-0.9235
PSA	125.68
MR	77.2737
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.85732
PM7_Total_Energy_ev	-4474.02276
PM7_Electronic_Energy_ev	-32923.65699
PM7_Dipole_Debye	7.37079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-0.096
PM7_COSMO_Area_square_ang	320.2
PM7_COSMO_Volue_cubic_ang	376.71
PM7_Electron_Affinity_ev	0.096
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	8.986
PM7_Global_Hardness_ev	4.493
PM7_Global_Softness_ev	0.22256843979523702
PM7_Chemical_Potential_ev	-4.589
PM7_Electronigativity_ev	4.589
PM7_Back_Donation_Energy_ev	-1.12325
PM7_Electrophilicity_ev	2.3435255953705765
OPENEYE_Name	1-[4-methoxy-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]ethanone
SMILES	c1cc(cc(c1C(=O)C)OC2C(C(C(C(O2)CO)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(OC)ccc2C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3
InChI_3D	1S/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1
AuxInfo	1/0/N:13,14,2,1,3,15,7,5,4,6,11,9,8,10,12,21,16,19,18,20,23,22,17/rA:43cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;s8;s9;s10;s7;;s11;d7;s11s12;s8;s9;s10;s15;s6s12;s5s14;s1;s2;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;/rC:3.5424,3.7226,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;3.8369,2.0128,0;2.1987,2.6108,0;1.9143,4.3224,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2627,5.2597,0;4.1334,.3063,0;-1.4725,3.1448,0;.9283,4.1555,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.4778,1.2451,0;3.7159,4.1915,0;4.6727,3.037,0;2.6748,1.3724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.7314,5.0854,0;1.7941,5.4339,0;2.437,5.7283,0;3.664,.4785,0;4.6029,.1341,0;3.9613,-.1631,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI7892
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7892.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7892.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7892.sdf