CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190752_s0 (104646)

Formula C₁₅H₁₈O₉

MW 342.3

InChIKey JVVFTHAOTNXPOZ-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 -1.58

logP -1.5459

PSA 156.91

MR 79.1312

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -339.51336

PM7_Total_Energy_ev -4742.41341

PM7_Electronic_Energy_ev -32269.85931

PM7_Dipole_Debye 3.67963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 343.09

PM7_COSMO_Volue_cubic_ang 374.09

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 2.982928325969563

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

SMILES c1cc(c(cc1C=CC(=O)OCC2C(C(C(C(O2)O)O)O)O)O)O

Canonical_SMILES O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)O

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

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

AuxInfo 1/0/N:1,7,2,8,3,15,4,5,6,13,9,11,10,12,14,18,19,16,21,20,22,23,24,17/rA:42cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s10;s11;s12;s13;d9;s13s14;s5;s6;s10;s11;s12;s14;s9s15;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s15;s18;s19;s20;s21;s22;s23;/rC:-5.4659,6.4706,0;-5.8157,7.4074,0;-3.8386,7.0729,0;-4.4806,6.2994,0;-5.1737,8.1809,0;-4.1819,8.0176,0;-4.1349,5.361,0;-3.1494,5.1912,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-3.4435,3.4843,0;0,2.0104,0;-5.5235,9.1177,0;-3.5433,8.7871,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-5.7852,6.0858,0;-6.3087,7.4909,0;-3.346,6.9872,0;-4.4548,4.9767,0;-2.8295,5.5755,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-6.0167,9.2004,0;-3.7168,9.256,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates ChEBI190752_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190752_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190752_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190752_s0.sdf

Formula	C₁₅H₁₈O₉
MW	342.3
InChIKey	JVVFTHAOTNXPOZ-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	-1.58
logP	-1.5459
PSA	156.91
MR	79.1312
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-339.51336
PM7_Total_Energy_ev	-4742.41341
PM7_Electronic_Energy_ev	-32269.85931
PM7_Dipole_Debye	3.67963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	343.09
PM7_COSMO_Volue_cubic_ang	374.09
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	2.982928325969563
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OCC2C(C(C(C(O2)O)O)O)O)O)O
Canonical_SMILES	O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H18O9/c16-8-3-1-7(5-9(8)17)2-4-11(18)23-6-10-12(19)13(20)14(21)15(22)24-10/h1-5,10,12-17,19-22H,6H2
InChI_3D	1S/C15H18O9/c16-8-3-1-7(5-9(8)17)2-4-11(18)23-6-10-12(19)13(20)14(21)15(22)24-10/h1-5,10,12-17,19-22H,6H2/b4-2+/t10-,12-,13+,14+,15-/m1/s1
AuxInfo	1/0/N:1,7,2,8,3,15,4,5,6,13,9,11,10,12,14,18,19,16,21,20,22,23,24,17/rA:42cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s10;s11;s12;s13;d9;s13s14;s5;s6;s10;s11;s12;s14;s9s15;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s15;s18;s19;s20;s21;s22;s23;/rC:-5.4659,6.4706,0;-5.8157,7.4074,0;-3.8386,7.0729,0;-4.4806,6.2994,0;-5.1737,8.1809,0;-4.1819,8.0176,0;-4.1349,5.361,0;-3.1494,5.1912,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-3.4435,3.4843,0;0,2.0104,0;-5.5235,9.1177,0;-3.5433,8.7871,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-5.7852,6.0858,0;-6.3087,7.4909,0;-3.346,6.9872,0;-4.4548,4.9767,0;-2.8295,5.5755,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-6.0167,9.2004,0;-3.7168,9.256,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	ChEBI190752_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190752_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190752_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190752_s0.sdf