CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190781_s0 (104671)

Formula C₁₈H₂₄O₁₀

MW 400.38

InChIKey DVLIGZVETQKZSH-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP -0.451

PSA 162.98

MR 93.5062

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -404.6493

PM7_Total_Energy_ev -5487.81485

PM7_Electronic_Energy_ev -43656.24903

PM7_Dipole_Debye 3.1253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 385.07

PM7_COSMO_Volue_cubic_ang 459.25

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -4.2465

PM7_Electronigativity_ev 4.2465

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 2.165057299795894

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[5-(4-hydroxy-3-methoxy-phenyl)pentanoyloxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1CCCCC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)OC)O

Canonical_SMILES COc1cc(CCCCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)ccc1O

InChI 1/C18H24O10/c1-26-11-8-9(6-7-10(11)19)4-2-3-5-12(20)27-18-15(23)13(21)14(22)16(28-18)17(24)25/h6-8,13-16,18-19,21-23H,2-5H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C18H24O10/c1-26-11-8-9(6-7-10(11)19)4-2-3-5-12(20)27-18-15(23)13(21)14(22)16(28-18)17(24)25/h6-8,13-16,18-19,21-23H,2-5H2,1H3,(H,24,25)/t13-,14-,15-,16-,18+/m0/s1

AuxInfo 1/1/N:14,17,18,15,16,1,2,3,4,5,6,8,11,10,12,9,7,13,22,20,25,24,26,19,23,27,28,21/E:(24,25)/F:14,17,18,15,16,1,2,3,4,5,6,8,11,10,12,9,7,13,22,20,25,24,26,23,19,27,28,21/rA:52cCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s9;s10;s11;s12;;s4;s8;s15;s16s17;d7;d8;s9s13;s5;s7;s10;s11;s12;s6s14;s8s13;s1;s2;s3;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;/rC:1.6633,8.6708,0;2.005,9.6107,0;3.2924,8.0734,0;2.302,7.9013,0;2.9953,9.7828,0;3.6441,9.015,0;-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.9736,10.1251,0;1.9563,6.963,0;.9192,4.1479,0;1.6106,6.0246,0;1.2649,5.0863,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;3.3369,10.7226,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;4.6293,9.1862,0;1.2132,2.441,0;1.1707,8.5852,0;1.684,9.994,0;3.6117,7.6886,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.5042,10.2972,0;5.4431,9.9529,0;5.1458,10.5945,0;2.4255,6.7901,0;1.4871,7.1358,0;.45,4.3208,0;1.3883,3.9751,0;2.0798,5.8518,0;1.1414,6.1975,0;.7957,5.2591,0;1.734,4.9134,0;3.0153,11.1055,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI190781_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190781_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190781_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190781_s0.sdf

Formula	C₁₈H₂₄O₁₀
MW	400.38
InChIKey	DVLIGZVETQKZSH-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	-0.451
PSA	162.98
MR	93.5062
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-404.6493
PM7_Total_Energy_ev	-5487.81485
PM7_Electronic_Energy_ev	-43656.24903
PM7_Dipole_Debye	3.1253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	385.07
PM7_COSMO_Volue_cubic_ang	459.25
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-4.2465
PM7_Electronigativity_ev	4.2465
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	2.165057299795894
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[5-(4-hydroxy-3-methoxy-phenyl)pentanoyloxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1CCCCC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)OC)O
Canonical_SMILES	COc1cc(CCCCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)ccc1O
InChI	1/C18H24O10/c1-26-11-8-9(6-7-10(11)19)4-2-3-5-12(20)27-18-15(23)13(21)14(22)16(28-18)17(24)25/h6-8,13-16,18-19,21-23H,2-5H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C18H24O10/c1-26-11-8-9(6-7-10(11)19)4-2-3-5-12(20)27-18-15(23)13(21)14(22)16(28-18)17(24)25/h6-8,13-16,18-19,21-23H,2-5H2,1H3,(H,24,25)/t13-,14-,15-,16-,18+/m0/s1
AuxInfo	1/1/N:14,17,18,15,16,1,2,3,4,5,6,8,11,10,12,9,7,13,22,20,25,24,26,19,23,27,28,21/E:(24,25)/F:14,17,18,15,16,1,2,3,4,5,6,8,11,10,12,9,7,13,22,20,25,24,26,23,19,27,28,21/rA:52cCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s9;s10;s11;s12;;s4;s8;s15;s16s17;d7;d8;s9s13;s5;s7;s10;s11;s12;s6s14;s8s13;s1;s2;s3;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;/rC:1.6633,8.6708,0;2.005,9.6107,0;3.2924,8.0734,0;2.302,7.9013,0;2.9953,9.7828,0;3.6441,9.015,0;-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.9736,10.1251,0;1.9563,6.963,0;.9192,4.1479,0;1.6106,6.0246,0;1.2649,5.0863,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;3.3369,10.7226,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;4.6293,9.1862,0;1.2132,2.441,0;1.1707,8.5852,0;1.684,9.994,0;3.6117,7.6886,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.5042,10.2972,0;5.4431,9.9529,0;5.1458,10.5945,0;2.4255,6.7901,0;1.4871,7.1358,0;.45,4.3208,0;1.3883,3.9751,0;2.0798,5.8518,0;1.1414,6.1975,0;.7957,5.2591,0;1.734,4.9134,0;3.0153,11.1055,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI190781_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190781_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190781_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190781_s0.sdf