CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190862_s0 (104744)

Formula C₁₈H₂₂O₉

MW 382.37

InChIKey ZLTQWAYJMINEQV-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP -0.4236

PSA 142.75

MR 91.8012

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.29235

PM7_Total_Energy_ev -5164.67771

PM7_Electronic_Energy_ev -41352.1898

PM7_Dipole_Debye 4.44748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 354.05

PM7_COSMO_Volue_cubic_ang 443.94

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 8.442

PM7_Global_Hardness_ev 4.221

PM7_Global_Softness_ev 0.2369106846718787

PM7_Chemical_Potential_ev -4.853

PM7_Electronigativity_ev 4.853

PM7_Back_Donation_Energy_ev -1.05525

PM7_Electrophilicity_ev 2.7898139066571903

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(~{E})-5-(4-methoxyphenyl)-3-oxo-pent-4-enoxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1C=CC(=O)CCOC2C(C(C(C(O2)C(=O)O)O)O)O)OC

Canonical_SMILES COc1ccc(cc1)/C=C/C(=O)CCO[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C18H22O9/c1-25-12-6-3-10(4-7-12)2-5-11(19)8-9-26-18-15(22)13(20)14(21)16(27-18)17(23)24/h2-7,13-16,18,20-22H,8-9H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C18H22O9/c1-25-12-6-3-10(4-7-12)2-5-11(19)8-9-26-18-15(22)13(20)14(21)16(27-18)17(23)24/h2-7,13-16,18,20-22H,8-9H2,1H3,(H,23,24)/b5-2+/t13-,14+,15+,16+,18+/m1/s1

AuxInfo 1/1/N:16,7,1,2,8,3,4,17,18,5,9,6,13,12,14,11,10,15,19,24,23,25,20,22,26,27,21/E:(3,4)(6,7)(23,24)/F:16,7,1,2,8,3,4,17,18,5,9,6,13,12,14,11,10,15,19,24,23,25,22,20,26,27,21/E:(3,4)(6,7)/rA:49cCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s11;s12;s13;s14;;s9;s17;d9;d10;s11s15;s10;s12;s13;s14;s6s16;s15s18;s1;s2;s3;s4;s7;s8;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;/rC:5.2041,5.7664,0;5.4986,4.0566,0;6.1947,5.9371,0;6.4893,4.2272,0;4.8611,4.827,0;6.8423,5.1683,0;3.8756,4.6573,0;3.2358,5.4258,0;2.2504,5.2561,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;8.1735,6.2765,0;1.9046,4.3177,0;1.5589,3.3794,0;1.6106,6.0246,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;7.8278,5.3381,0;1.2132,2.441,0;4.8837,6.1502,0;5.3251,3.5877,0;6.3662,6.4067,0;6.808,3.842,0;3.7028,4.1881,0;3.4087,5.895,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.7043,6.4493,0;8.6427,6.1036,0;8.3464,6.7456,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI190862_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190862_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190862_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190862_s0.sdf

Formula	C₁₈H₂₂O₉
MW	382.37
InChIKey	ZLTQWAYJMINEQV-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	-0.4236
PSA	142.75
MR	91.8012
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.29235
PM7_Total_Energy_ev	-5164.67771
PM7_Electronic_Energy_ev	-41352.1898
PM7_Dipole_Debye	4.44748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	354.05
PM7_COSMO_Volue_cubic_ang	443.94
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	8.442
PM7_Global_Hardness_ev	4.221
PM7_Global_Softness_ev	0.2369106846718787
PM7_Chemical_Potential_ev	-4.853
PM7_Electronigativity_ev	4.853
PM7_Back_Donation_Energy_ev	-1.05525
PM7_Electrophilicity_ev	2.7898139066571903
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(~{E})-5-(4-methoxyphenyl)-3-oxo-pent-4-enoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1C=CC(=O)CCOC2C(C(C(C(O2)C(=O)O)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)CCO[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C18H22O9/c1-25-12-6-3-10(4-7-12)2-5-11(19)8-9-26-18-15(22)13(20)14(21)16(27-18)17(23)24/h2-7,13-16,18,20-22H,8-9H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C18H22O9/c1-25-12-6-3-10(4-7-12)2-5-11(19)8-9-26-18-15(22)13(20)14(21)16(27-18)17(23)24/h2-7,13-16,18,20-22H,8-9H2,1H3,(H,23,24)/b5-2+/t13-,14+,15+,16+,18+/m1/s1
AuxInfo	1/1/N:16,7,1,2,8,3,4,17,18,5,9,6,13,12,14,11,10,15,19,24,23,25,20,22,26,27,21/E:(3,4)(6,7)(23,24)/F:16,7,1,2,8,3,4,17,18,5,9,6,13,12,14,11,10,15,19,24,23,25,22,20,26,27,21/E:(3,4)(6,7)/rA:49cCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s11;s12;s13;s14;;s9;s17;d9;d10;s11s15;s10;s12;s13;s14;s6s16;s15s18;s1;s2;s3;s4;s7;s8;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;/rC:5.2041,5.7664,0;5.4986,4.0566,0;6.1947,5.9371,0;6.4893,4.2272,0;4.8611,4.827,0;6.8423,5.1683,0;3.8756,4.6573,0;3.2358,5.4258,0;2.2504,5.2561,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;8.1735,6.2765,0;1.9046,4.3177,0;1.5589,3.3794,0;1.6106,6.0246,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;7.8278,5.3381,0;1.2132,2.441,0;4.8837,6.1502,0;5.3251,3.5877,0;6.3662,6.4067,0;6.808,3.842,0;3.7028,4.1881,0;3.4087,5.895,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.7043,6.4493,0;8.6427,6.1036,0;8.3464,6.7456,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI190862_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190862_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190862_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190862_s0.sdf