CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186885_s0 (101368)

Formula C₂₁H₂₂O₁₀

MW 434.4

InChIKey MKFXCLNPCFYGOM-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.01

logP 0.1843

PSA 173.98

MR 104.732

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.52722

PM7_Total_Energy_ev -5828.88384

PM7_Electronic_Energy_ev -49117.46854

PM7_Dipole_Debye 3.18824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 389.77

PM7_COSMO_Volue_cubic_ang 478.87

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -5.066

PM7_Electronigativity_ev 5.066

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 3.209649324662331

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(2-hydroxyphenyl)propanoyl]phenoxy]tetrahydropyran-2-carboxylic acid

SMILES c1ccc(c(c1)CCC(=O)c2cc(ccc2O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](Oc2ccc(c(c2)C(=O)CCc2ccccc2O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H22O10/c22-13-4-2-1-3-10(13)5-7-14(23)12-9-11(6-8-15(12)24)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h1-4,6,8-9,16-19,21-22,24-27H,5,7H2,(H,28,29)/f/h28H

InChI_3D 1S/C21H22O10/c22-13-4-2-1-3-10(13)5-7-14(23)12-9-11(6-8-15(12)24)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h1-4,6,8-9,16-19,21-22,24-27H,5,7H2,(H,28,29)/t16-,17-,18-,19-,21+/m0/s1

AuxInfo 1/1/N:1,2,3,4,20,5,21,6,7,9,10,8,12,13,11,17,16,18,15,14,19,26,22,25,29,28,30,23,27,31,24/E:(28,29)/F:1,2,3,4,20,5,21,6,7,9,10,8,12,13,11,17,16,18,15,14,19,26,22,25,29,28,30,27,23,31,24/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d7;s6d8;d4s9;s8;;s14;s15;s16;s17;s18;s9;s13s20;d13;d14;s15s19;s11;s12;s14;s16;s17;s18;s10s19;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s19;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;/rC:8.7558,2.8513,0;9.3978,2.0846,0;7.7698,2.6844,0;9.0503,1.1414,0;2.5417,3.5502,0;3.5323,3.7208,0;2.8363,1.8404,0;3.8269,2.011,0;7.4223,1.7412,0;2.1987,2.6108,0;4.1799,2.9521,0;8.0608,.9649,0;4.4644,1.2406,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;6.4363,1.5743,0;5.4503,1.4074,0;4.1159,.3033,0;-.5734,3.2096,0;0,2.0104,0;5.1654,3.1219,0;7.7151,.0265,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;8.9287,3.3205,0;9.8904,2.1702,0;7.4505,3.0691,0;9.3713,.758,0;2.2213,3.934,0;3.7038,4.1905,0;2.6627,1.3714,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;6.5198,1.0813,0;6.3529,2.0673,0;5.3669,1.9004,0;5.5338,.9144,0;5.3383,3.5911,0;8.035,-.3578,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI186885_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186885_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186885_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186885_s0.sdf

Formula	C₂₁H₂₂O₁₀
MW	434.4
InChIKey	MKFXCLNPCFYGOM-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.01
logP	0.1843
PSA	173.98
MR	104.732
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.52722
PM7_Total_Energy_ev	-5828.88384
PM7_Electronic_Energy_ev	-49117.46854
PM7_Dipole_Debye	3.18824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	389.77
PM7_COSMO_Volue_cubic_ang	478.87
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-5.066
PM7_Electronigativity_ev	5.066
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	3.209649324662331
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(2-hydroxyphenyl)propanoyl]phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(c(c1)CCC(=O)c2cc(ccc2O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](Oc2ccc(c(c2)C(=O)CCc2ccccc2O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H22O10/c22-13-4-2-1-3-10(13)5-7-14(23)12-9-11(6-8-15(12)24)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h1-4,6,8-9,16-19,21-22,24-27H,5,7H2,(H,28,29)/f/h28H
InChI_3D	1S/C21H22O10/c22-13-4-2-1-3-10(13)5-7-14(23)12-9-11(6-8-15(12)24)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h1-4,6,8-9,16-19,21-22,24-27H,5,7H2,(H,28,29)/t16-,17-,18-,19-,21+/m0/s1
AuxInfo	1/1/N:1,2,3,4,20,5,21,6,7,9,10,8,12,13,11,17,16,18,15,14,19,26,22,25,29,28,30,23,27,31,24/E:(28,29)/F:1,2,3,4,20,5,21,6,7,9,10,8,12,13,11,17,16,18,15,14,19,26,22,25,29,28,30,27,23,31,24/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d7;s6d8;d4s9;s8;;s14;s15;s16;s17;s18;s9;s13s20;d13;d14;s15s19;s11;s12;s14;s16;s17;s18;s10s19;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s19;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;/rC:8.7558,2.8513,0;9.3978,2.0846,0;7.7698,2.6844,0;9.0503,1.1414,0;2.5417,3.5502,0;3.5323,3.7208,0;2.8363,1.8404,0;3.8269,2.011,0;7.4223,1.7412,0;2.1987,2.6108,0;4.1799,2.9521,0;8.0608,.9649,0;4.4644,1.2406,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;6.4363,1.5743,0;5.4503,1.4074,0;4.1159,.3033,0;-.5734,3.2096,0;0,2.0104,0;5.1654,3.1219,0;7.7151,.0265,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;8.9287,3.3205,0;9.8904,2.1702,0;7.4505,3.0691,0;9.3713,.758,0;2.2213,3.934,0;3.7038,4.1905,0;2.6627,1.3714,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;6.5198,1.0813,0;6.3529,2.0673,0;5.3669,1.9004,0;5.5338,.9144,0;5.3383,3.5911,0;8.035,-.3578,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI186885_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186885_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186885_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186885_s0.sdf