CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI614 (150)

Formula C₁₅H₁₈O₉

MW 342.3

InChIKey WQSDYZZEIBAPIN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.24

logP -1.5459

PSA 156.91

MR 79.1312

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -330.29791

PM7_Total_Energy_ev -4742.03738

PM7_Electronic_Energy_ev -32041.18144

PM7_Dipole_Debye 4.89628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 346.48

PM7_COSMO_Volue_cubic_ang 376.57

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 2.9998540083353764

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

SMILES c1cc(c(cc1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2

InChI_3D 1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1

AuxInfo 1/0/N:1,7,2,8,3,15,4,5,6,13,9,11,10,12,14,23,18,19,16,21,20,22,17,24/rA:42cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s10;s11;s12;s13;d9;s13s14;s5;s6;s10;s11;s12;s15;s9s14;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s15;s18;s19;s20;s21;s22;s23;/rC:-.0136,6.6244,0;.3281,7.5642,0;1.6155,6.0269,0;.6251,5.8549,0;1.3184,7.7363,0;1.9671,6.9686,0;.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;1.66,8.6762,0;2.9524,7.1398,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.5062,6.5388,0;.0071,7.9476,0;1.9348,5.6422,0;-.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;1.3384,9.0591,0;3.1246,7.6092,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI614;ChEBI167992_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI614.sdf

Formula	C₁₅H₁₈O₉
MW	342.3
InChIKey	WQSDYZZEIBAPIN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.24
logP	-1.5459
PSA	156.91
MR	79.1312
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-330.29791
PM7_Total_Energy_ev	-4742.03738
PM7_Electronic_Energy_ev	-32041.18144
PM7_Dipole_Debye	4.89628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	346.48
PM7_COSMO_Volue_cubic_ang	376.57
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	2.9998540083353764
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2
InChI_3D	1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1
AuxInfo	1/0/N:1,7,2,8,3,15,4,5,6,13,9,11,10,12,14,23,18,19,16,21,20,22,17,24/rA:42cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s10;s11;s12;s13;d9;s13s14;s5;s6;s10;s11;s12;s15;s9s14;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s15;s18;s19;s20;s21;s22;s23;/rC:-.0136,6.6244,0;.3281,7.5642,0;1.6155,6.0269,0;.6251,5.8549,0;1.3184,7.7363,0;1.9671,6.9686,0;.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;1.66,8.6762,0;2.9524,7.1398,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.5062,6.5388,0;.0071,7.9476,0;1.9348,5.6422,0;-.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;1.3384,9.0591,0;3.1246,7.6092,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI614;ChEBI167992_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI614.sdf