CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16279 (5520)

Formula C₁₅H₁₈O₇

MW 310.3

InChIKey CJGRGYBLAHPYOM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

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 0.31

logP -0.9571

PSA 116.45

MR 75.0852

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.11899

PM7_Total_Energy_ev -4151.47669

PM7_Electronic_Energy_ev -27958.72383

PM7_Dipole_Debye 3.97978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.668

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 327.51

PM7_COSMO_Volue_cubic_ang 354.83

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 9.668

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -5.213

PM7_Electronigativity_ev 5.213

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 3.0499852974186306

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2

InChI_3D 1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,8,15,6,13,9,11,10,12,14,21,16,19,18,20,17,22/E:(2,3)(4,5)/rA:40cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;s10;s11;s12;s13;d9;s13s14;s10;s11;s12;s15;s9s14;s1;s2;s3;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;s15;s18;s19;s20;s21;/rC:1.3201,7.7413,0;1.9621,6.9746,0;.3341,7.5744,0;1.6146,6.0313,0;-.0134,6.6312,0;.6251,5.8549,0;.2794,4.9165,0;.9192,4.1479,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;1.493,8.2105,0;2.4548,7.0602,0;.0148,7.9591,0;1.9356,5.648,0;-.5064,6.5477,0;-.2134,4.8316,0;1.4119,4.2328,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI16279;ChEBI167947_s0;ChEBI182791_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16279.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16279.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16279.sdf

Formula	C₁₅H₁₈O₇
MW	310.3
InChIKey	CJGRGYBLAHPYOM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
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	0.31
logP	-0.9571
PSA	116.45
MR	75.0852
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.11899
PM7_Total_Energy_ev	-4151.47669
PM7_Electronic_Energy_ev	-27958.72383
PM7_Dipole_Debye	3.97978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.668
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	327.51
PM7_COSMO_Volue_cubic_ang	354.83
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	9.668
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-5.213
PM7_Electronigativity_ev	5.213
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	3.0499852974186306
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2
InChI_3D	1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,8,15,6,13,9,11,10,12,14,21,16,19,18,20,17,22/E:(2,3)(4,5)/rA:40cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;s10;s11;s12;s13;d9;s13s14;s10;s11;s12;s15;s9s14;s1;s2;s3;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;s15;s18;s19;s20;s21;/rC:1.3201,7.7413,0;1.9621,6.9746,0;.3341,7.5744,0;1.6146,6.0313,0;-.0134,6.6312,0;.6251,5.8549,0;.2794,4.9165,0;.9192,4.1479,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;1.493,8.2105,0;2.4548,7.0602,0;.0148,7.9591,0;1.9356,5.648,0;-.5064,6.5477,0;-.2134,4.8316,0;1.4119,4.2328,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI16279;ChEBI167947_s0;ChEBI182791_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16279.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16279.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16279.sdf