CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191509_s0 (105302)

Formula C₂₁H₂₂O₁₀

MW 434.4

InChIKey SAHZOJQMDIDFST-UHFFFAOYNA-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 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.25

logP 0.2464

PSA 166.14

MR 106.005

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.86968

PM7_Total_Energy_ev -5828.00903

PM7_Electronic_Energy_ev -46525.62985

PM7_Dipole_Debye 2.18473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 420.35

PM7_COSMO_Volue_cubic_ang 486.96

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 3.120771700507614

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)tetrahydropyran-3-yl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2Oc3ccc(cc3)O)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)O)O

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

InChI_3D 1S/C21H22O10/c22-10-16-18(27)19(28)20(21(30-16)29-13-5-3-12(23)4-6-13)31-17(26)8-2-11-1-7-14(24)15(25)9-11/h1-9,16,18-25,27-28H,10H2/b8-2+/t16-,18-,19+,20+,21-/m1/s1

AuxInfo 1/0/N:1,13,3,4,5,6,2,14,7,21,8,9,10,11,12,19,15,17,16,18,20,29,24,25,26,22,28,27,30,23,31/E:(3,4)(5,6)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s3d4;s5d6;s2;s7d11;s8;w13;s14;;s16;s16;s17;s18;s19;d15;s19s20;s9;s11;s12;s16;s17;s21;s10s20;s15s18;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:5.8904,2.2567,0;6.8747,2.4337,0;-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;6.1926,.5481,0;5.5461,1.3178,0;-1.1926,5.3312,0;.0936,3.786,0;7.5212,1.664,0;7.1834,.7173,0;4.5612,1.1451,0;4.2182,.2057,0;3.2333,.0331,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;2.8903,-.9063,0;0,2.0104,0;-1.8323,6.0997,0;8.5054,1.841,0;7.8266,-.0485,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;1.2132,2.441,0;2.5912,.7997,0;5.5689,2.6396,0;7.0448,2.9039,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;6.0205,.0787,0;4.2401,1.5284,0;4.5393,-.1776,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-2.3251,6.0148,0;8.6748,2.3114,0;8.319,.0386,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-3.7449,.5497,0;

Duplicates ChEBI191509_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191509_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191509_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191509_s0.sdf

Formula	C₂₁H₂₂O₁₀
MW	434.4
InChIKey	SAHZOJQMDIDFST-UHFFFAOYNA-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	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.25
logP	0.2464
PSA	166.14
MR	106.005
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.86968
PM7_Total_Energy_ev	-5828.00903
PM7_Electronic_Energy_ev	-46525.62985
PM7_Dipole_Debye	2.18473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	420.35
PM7_COSMO_Volue_cubic_ang	486.96
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	3.120771700507614
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)tetrahydropyran-3-yl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2Oc3ccc(cc3)O)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)O)O
InChI	1/C21H22O10/c22-10-16-18(27)19(28)20(21(30-16)29-13-5-3-12(23)4-6-13)31-17(26)8-2-11-1-7-14(24)15(25)9-11/h1-9,16,18-25,27-28H,10H2
InChI_3D	1S/C21H22O10/c22-10-16-18(27)19(28)20(21(30-16)29-13-5-3-12(23)4-6-13)31-17(26)8-2-11-1-7-14(24)15(25)9-11/h1-9,16,18-25,27-28H,10H2/b8-2+/t16-,18-,19+,20+,21-/m1/s1
AuxInfo	1/0/N:1,13,3,4,5,6,2,14,7,21,8,9,10,11,12,19,15,17,16,18,20,29,24,25,26,22,28,27,30,23,31/E:(3,4)(5,6)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s3d4;s5d6;s2;s7d11;s8;w13;s14;;s16;s16;s17;s18;s19;d15;s19s20;s9;s11;s12;s16;s17;s21;s10s20;s15s18;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:5.8904,2.2567,0;6.8747,2.4337,0;-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;6.1926,.5481,0;5.5461,1.3178,0;-1.1926,5.3312,0;.0936,3.786,0;7.5212,1.664,0;7.1834,.7173,0;4.5612,1.1451,0;4.2182,.2057,0;3.2333,.0331,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;2.8903,-.9063,0;0,2.0104,0;-1.8323,6.0997,0;8.5054,1.841,0;7.8266,-.0485,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;1.2132,2.441,0;2.5912,.7997,0;5.5689,2.6396,0;7.0448,2.9039,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;6.0205,.0787,0;4.2401,1.5284,0;4.5393,-.1776,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-2.3251,6.0148,0;8.6748,2.3114,0;8.319,.0386,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-3.7449,.5497,0;
Duplicates	ChEBI191509_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191509_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191509_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191509_s0.sdf