CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188432 (102760)

Formula C₂₂H₃₀O₁₀

MW 454.47

InChIKey MWDYOFPRWKTECC-ZNVTXRBFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

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 0.71

logP 0.8313

PSA 162.98

MR 111.284

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -436.80388

PM7_Total_Energy_ev -6061.44743

PM7_Electronic_Energy_ev -54393.83818

PM7_Dipole_Debye 1.33993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev 0.02

PM7_COSMO_Area_square_ang 435.64

PM7_COSMO_Volue_cubic_ang 529.28

PM7_Electron_Affinity_ev -0.02

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -4.3125

PM7_Electronigativity_ev 4.3125

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 2.146296162723601

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{S})-2-(2-carboxyethyl)-2,5,7,8-tetramethyl-chroman-6-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c12c(c(c(c(c1OC(CC2)(C)CCC(=O)O)C)C)OC3C(C(C(C(O3)C(=O)O)O)O)O)C

Canonical_SMILES OC(=O)CC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C

InChI 1/C22H30O10/c1-9-10(2)18-12(5-7-22(4,32-18)8-6-13(23)24)11(3)17(9)30-21-16(27)14(25)15(26)19(31-21)20(28)29/h14-16,19,21,25-27H,5-8H2,1-4H3,(H,23,24)(H,28,29)/f/h23,28H

InChI_3D 1S/C22H30O10/c1-9-10(2)18-12(5-7-22(4,32-18)8-6-13(23)24)11(3)17(9)30-21-16(27)14(25)15(26)19(31-21)20(28)29/h14-16,19,21,25-27H,5-8H2,1-4H3,(H,23,24)(H,28,29)/t14-,15-,16+,19-,21+,22-/m0/s1

AuxInfo 1/1/N:19,18,17,20,9,21,10,22,4,3,2,1,8,13,12,14,6,5,11,7,15,16,24,28,30,29,31,23,27,32,26,25/E:(23,24)(28,29)/F:19,18,17,20,9,21,10,22,4,3,2,1,8,13,12,14,6,5,11,7,15,16,28,24,30,29,31,27,23,32,26,25/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s1;s9;s7;s11;s12;s13;s14;s10;s2;s3;s4;s16;s8;s16s21;d7;d8;s5s16;s11s15;s7;s8;s12;s13;s14;s6s15;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;s28;s29;s30;s31;/rC:1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;-3.7899,-1.7193,0;7.1691,.3449,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.14,-2.4794,0;-2.7911,-3.4221,0;-1.8049,-3.5876,0;-1.164,-2.8199,0;-1.5128,-1.8772,0;3.4774,1.0034,0;.8671,-2.2478,0;.8676,2.5138,0;-.8675,1.5031,0;4.0803,2.6463,0;6.1847,.5205,0;5.2002,.6961,0;-3.4566,-.7765,0;7.5093,-.5955,0;2.6052,1.5109,0;-2.5026,-1.7021,0;-4.773,-1.9021,0;7.8134,1.1097,0;-2.7783,-5.172,0;-.2855,-4.4559,0;-.5185,-3.5837,0;-1.5143,-.8772,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;-3.5711,-2.7325,0;-3.283,-3.512,0;-1.9729,-4.0585,0;-.7321,-2.568,0;-1.0207,-1.7887,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;6.0969,.0283,0;6.2725,1.0127,0;5.288,1.1883,0;5.1124,.2039,0;-5.098,-1.5221,0;8.3057,1.0218,0;-3.2095,-5.4252,0;-.2833,-4.9559,0;-.0264,-3.4952,0;

Duplicates ChEBI188432

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188432.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188432.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188432.sdf

Formula	C₂₂H₃₀O₁₀
MW	454.47
InChIKey	MWDYOFPRWKTECC-ZNVTXRBFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
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	0.71
logP	0.8313
PSA	162.98
MR	111.284
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-436.80388
PM7_Total_Energy_ev	-6061.44743
PM7_Electronic_Energy_ev	-54393.83818
PM7_Dipole_Debye	1.33993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	0.02
PM7_COSMO_Area_square_ang	435.64
PM7_COSMO_Volue_cubic_ang	529.28
PM7_Electron_Affinity_ev	-0.02
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-4.3125
PM7_Electronigativity_ev	4.3125
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	2.146296162723601
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{S})-2-(2-carboxyethyl)-2,5,7,8-tetramethyl-chroman-6-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c12c(c(c(c(c1OC(CC2)(C)CCC(=O)O)C)C)OC3C(C(C(C(O3)C(=O)O)O)O)O)C
Canonical_SMILES	OC(=O)CC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C
InChI	1/C22H30O10/c1-9-10(2)18-12(5-7-22(4,32-18)8-6-13(23)24)11(3)17(9)30-21-16(27)14(25)15(26)19(31-21)20(28)29/h14-16,19,21,25-27H,5-8H2,1-4H3,(H,23,24)(H,28,29)/f/h23,28H
InChI_3D	1S/C22H30O10/c1-9-10(2)18-12(5-7-22(4,32-18)8-6-13(23)24)11(3)17(9)30-21-16(27)14(25)15(26)19(31-21)20(28)29/h14-16,19,21,25-27H,5-8H2,1-4H3,(H,23,24)(H,28,29)/t14-,15-,16+,19-,21+,22-/m0/s1
AuxInfo	1/1/N:19,18,17,20,9,21,10,22,4,3,2,1,8,13,12,14,6,5,11,7,15,16,24,28,30,29,31,23,27,32,26,25/E:(23,24)(28,29)/F:19,18,17,20,9,21,10,22,4,3,2,1,8,13,12,14,6,5,11,7,15,16,28,24,30,29,31,27,23,32,26,25/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s1;s9;s7;s11;s12;s13;s14;s10;s2;s3;s4;s16;s8;s16s21;d7;d8;s5s16;s11s15;s7;s8;s12;s13;s14;s6s15;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;s28;s29;s30;s31;/rC:1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;-3.7899,-1.7193,0;7.1691,.3449,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.14,-2.4794,0;-2.7911,-3.4221,0;-1.8049,-3.5876,0;-1.164,-2.8199,0;-1.5128,-1.8772,0;3.4774,1.0034,0;.8671,-2.2478,0;.8676,2.5138,0;-.8675,1.5031,0;4.0803,2.6463,0;6.1847,.5205,0;5.2002,.6961,0;-3.4566,-.7765,0;7.5093,-.5955,0;2.6052,1.5109,0;-2.5026,-1.7021,0;-4.773,-1.9021,0;7.8134,1.1097,0;-2.7783,-5.172,0;-.2855,-4.4559,0;-.5185,-3.5837,0;-1.5143,-.8772,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;-3.5711,-2.7325,0;-3.283,-3.512,0;-1.9729,-4.0585,0;-.7321,-2.568,0;-1.0207,-1.7887,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;6.0969,.0283,0;6.2725,1.0127,0;5.288,1.1883,0;5.1124,.2039,0;-5.098,-1.5221,0;8.3057,1.0218,0;-3.2095,-5.4252,0;-.2833,-4.9559,0;-.0264,-3.4952,0;
Duplicates	ChEBI188432
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188432.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188432.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188432.sdf