CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5534 (2333)

Formula C₂₁H₂₈O₉

MW 424.45

InChIKey ZTMPDTJBTNGZJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 0.0763

PSA 145.91

MR 104.921

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.03009

PM7_Total_Energy_ev -5614.79039

PM7_Electronic_Energy_ev -46583.00751

PM7_Dipole_Debye 4.63401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 425.86

PM7_COSMO_Volue_cubic_ang 491.78

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -5.2035

PM7_Electronigativity_ev 5.2035

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 3.186584941744145

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-2-[(1~{R},2~{S})-2-hydroxycyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OC2C(C(C(OC2OC3CCCCC3O)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O

InChI 1/C21H28O9/c22-11-16-18(26)19(27)20(21(29-16)28-15-4-2-1-3-14(15)24)30-17(25)10-7-12-5-8-13(23)9-6-12/h5-10,14-16,18-24,26-27H,1-4,11H2

InChI_3D 1S/C21H28O9/c22-11-16-18(26)19(27)20(21(29-16)28-15-4-2-1-3-14(15)24)30-17(25)10-7-12-5-8-13(23)9-6-12/h5-10,14-16,18-24,26-27H,1-4,11H2/b10-7+/t14-,15+,16+,18+,19-,20+,21+/m0/s1

AuxInfo 1/0/N:10,11,12,13,1,2,7,3,4,8,21,5,6,14,15,19,9,17,16,18,20,28,24,25,22,27,26,30,23,29/E:(5,6)(8,9)/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s10;s11;s12;s13s14;;s16;s16;s17;s18;s19;d9;s19s20;s6;s14;s16;s17;s21;s9s18;s15s20;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;/rC:5.8863,2.2582,0;6.186,.5493,0;6.8764,2.4318,0;7.1761,.7228,0;5.5461,1.3178,0;7.5263,1.665,0;4.5612,1.1451,0;4.2182,.2057,0;3.2333,.0331,0;1.1343,5.9736,0;.4878,5.2107,0;2.1193,5.8009,0;.8297,4.2655,0;2.4613,4.8557,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.8903,-.9063,0;0,2.0104,0;8.5113,1.8377,0;3.5888,3.5173,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-1.8182,4.0831,0;2.5912,.7997,0;1.2132,2.441,0;5.5648,2.6411,0;6.0138,.0798,0;7.0465,2.902,0;7.496,.3386,0;4.2401,1.5284,0;4.5393,-.1776,0;1.3058,6.4433,0;.7021,6.2249,0;.1679,5.595,0;.0541,4.962,0;2.6118,5.8872,0;2.1193,6.3009,0;.337,4.1806,0;.8268,3.7655,0;2.8943,5.1057,0;2.2512,3.8331,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.6828,2.3074,0;4.081,3.6051,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-2.311,4.168,0;

Duplicates ChEBI5534;ChEBI137985_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5534.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5534.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5534.sdf

Formula	C₂₁H₂₈O₉
MW	424.45
InChIKey	ZTMPDTJBTNGZJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	0.0763
PSA	145.91
MR	104.921
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.03009
PM7_Total_Energy_ev	-5614.79039
PM7_Electronic_Energy_ev	-46583.00751
PM7_Dipole_Debye	4.63401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	425.86
PM7_COSMO_Volue_cubic_ang	491.78
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-5.2035
PM7_Electronigativity_ev	5.2035
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	3.186584941744145
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-2-[(1~{R},2~{S})-2-hydroxycyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OC2C(C(C(OC2OC3CCCCC3O)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O
InChI	1/C21H28O9/c22-11-16-18(26)19(27)20(21(29-16)28-15-4-2-1-3-14(15)24)30-17(25)10-7-12-5-8-13(23)9-6-12/h5-10,14-16,18-24,26-27H,1-4,11H2
InChI_3D	1S/C21H28O9/c22-11-16-18(26)19(27)20(21(29-16)28-15-4-2-1-3-14(15)24)30-17(25)10-7-12-5-8-13(23)9-6-12/h5-10,14-16,18-24,26-27H,1-4,11H2/b10-7+/t14-,15+,16+,18+,19-,20+,21+/m0/s1
AuxInfo	1/0/N:10,11,12,13,1,2,7,3,4,8,21,5,6,14,15,19,9,17,16,18,20,28,24,25,22,27,26,30,23,29/E:(5,6)(8,9)/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s10;s11;s12;s13s14;;s16;s16;s17;s18;s19;d9;s19s20;s6;s14;s16;s17;s21;s9s18;s15s20;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;/rC:5.8863,2.2582,0;6.186,.5493,0;6.8764,2.4318,0;7.1761,.7228,0;5.5461,1.3178,0;7.5263,1.665,0;4.5612,1.1451,0;4.2182,.2057,0;3.2333,.0331,0;1.1343,5.9736,0;.4878,5.2107,0;2.1193,5.8009,0;.8297,4.2655,0;2.4613,4.8557,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.8903,-.9063,0;0,2.0104,0;8.5113,1.8377,0;3.5888,3.5173,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-1.8182,4.0831,0;2.5912,.7997,0;1.2132,2.441,0;5.5648,2.6411,0;6.0138,.0798,0;7.0465,2.902,0;7.496,.3386,0;4.2401,1.5284,0;4.5393,-.1776,0;1.3058,6.4433,0;.7021,6.2249,0;.1679,5.595,0;.0541,4.962,0;2.6118,5.8872,0;2.1193,6.3009,0;.337,4.1806,0;.8268,3.7655,0;2.8943,5.1057,0;2.2512,3.8331,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.6828,2.3074,0;4.081,3.6051,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-2.311,4.168,0;
Duplicates	ChEBI5534;ChEBI137985_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5534.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5534.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5534.sdf