CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8199 (3660)

Formula C₁₄H₁₈O₇

MW 298.29

InChIKey GOZCEKPKECLKNO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP -0.9321

PSA 116.45

MR 70.7817

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.3893

PM7_Total_Energy_ev -4029.21416

PM7_Electronic_Energy_ev -27377.99244

PM7_Dipole_Debye 5.838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 307.1

PM7_COSMO_Volue_cubic_ang 341.77

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 9.014

PM7_Global_Hardness_ev 4.507

PM7_Global_Softness_ev 0.2218770800976259

PM7_Chemical_Potential_ev -5.041

PM7_Electronigativity_ev 5.041

PM7_Back_Donation_Energy_ev -1.12675

PM7_Electrophilicity_ev 2.819134790326159

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

SMILES c1cc(ccc1C(=O)C)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3

InChI_3D 1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1

AuxInfo 1/0/N:13,1,2,3,4,14,7,5,6,11,9,8,10,12,20,15,18,17,19,21,16/E:(2,3)(4,5)/rA:39cCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;s7;s11;d7;s11s12;s8;s9;s10;s14;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s17;s18;s19;s20;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;5.1654,3.1219,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.5111,4.0602,0;-1.4725,3.1448,0;5.8052,2.3533,0;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;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.0419,4.2331,0;5.9803,3.8874,0;5.684,4.5294,0;-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 ChEBI8199

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8199.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8199.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8199.sdf

Formula	C₁₄H₁₈O₇
MW	298.29
InChIKey	GOZCEKPKECLKNO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	-0.9321
PSA	116.45
MR	70.7817
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.3893
PM7_Total_Energy_ev	-4029.21416
PM7_Electronic_Energy_ev	-27377.99244
PM7_Dipole_Debye	5.838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	307.1
PM7_COSMO_Volue_cubic_ang	341.77
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	9.014
PM7_Global_Hardness_ev	4.507
PM7_Global_Softness_ev	0.2218770800976259
PM7_Chemical_Potential_ev	-5.041
PM7_Electronigativity_ev	5.041
PM7_Back_Donation_Energy_ev	-1.12675
PM7_Electrophilicity_ev	2.819134790326159
OPENEYE_Name	1-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]ethanone
SMILES	c1cc(ccc1C(=O)C)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3
InChI_3D	1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
AuxInfo	1/0/N:13,1,2,3,4,14,7,5,6,11,9,8,10,12,20,15,18,17,19,21,16/E:(2,3)(4,5)/rA:39cCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;s7;s11;d7;s11s12;s8;s9;s10;s14;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s17;s18;s19;s20;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;5.1654,3.1219,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.5111,4.0602,0;-1.4725,3.1448,0;5.8052,2.3533,0;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;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.0419,4.2331,0;5.9803,3.8874,0;5.684,4.5294,0;-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	ChEBI8199
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8199.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8199.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8199.sdf