CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27400 (7574)

Formula C₂₁H₂₄O₉

MW 420.42

InChIKey GLLUYNRFPAMGQR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.21

logP 0.8252

PSA 156.91

MR 104.983

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.10586

PM7_Total_Energy_ev -5561.14347

PM7_Electronic_Energy_ev -45417.3263

PM7_Dipole_Debye 3.01148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 408.15

PM7_COSMO_Volue_cubic_ang 481.39

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 8.437

PM7_Global_Hardness_ev 4.2185

PM7_Global_Softness_ev 0.23705108450871162

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -1.054625

PM7_Electrophilicity_ev 2.9071063470427876

OPENEYE_Name 1-[2,4-dihydroxy-6-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one

SMILES c1cc(ccc1CCC(=O)c2c(cc(cc2OC3C(C(C(C(O3)C)O)O)O)O)O)O

Canonical_SMILES Oc1cc(O)c(c(c1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C(=O)CCc1ccc(cc1)O

InChI 1/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3

InChI_3D 1S/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3/t10-,18-,19+,20+,21-/m0/s1

AuxInfo 1/0/N:19,1,2,20,3,4,21,5,6,17,8,9,10,13,11,12,7,15,14,16,18,24,25,22,26,28,27,29,23,30/E:(2,3)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;s7;;s14;s14;s15;s16;s17;s8;s13s20;d13;s17s18;s9;s10;s11;s14;s15;s16;s12s18;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:3.9462,7.2983,0;2.3199,7.9029,0;4.2965,8.2405,0;2.6702,8.8451,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.9597,7.1343,0;3.6603,9.0187,0;3.8369,2.0128,0;3.5424,3.7226,0;2.1987,2.6108,0;1.9143,4.3224,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.6112,6.197,0;2.2627,5.2597,0;.9283,4.1555,0;0,2.0104,0;4.0088,9.956,0;4.4778,1.2451,0;3.8894,4.6604,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;4.2644,6.9126,0;1.8271,7.8188,0;4.7897,8.3225,0;2.3504,9.2294,0;4.6727,3.037,0;2.6748,1.3724,0;-.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;-1.6454,3.614,0;2.1426,6.3712,0;3.0799,6.0228,0;2.7314,5.0854,0;1.7941,5.4339,0;4.5018,10.0394,0;4.9704,1.3307,0;4.3823,4.7446,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;

Duplicates ChEBI27400

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27400.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27400.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27400.sdf

Formula	C₂₁H₂₄O₉
MW	420.42
InChIKey	GLLUYNRFPAMGQR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.21
logP	0.8252
PSA	156.91
MR	104.983
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.10586
PM7_Total_Energy_ev	-5561.14347
PM7_Electronic_Energy_ev	-45417.3263
PM7_Dipole_Debye	3.01148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	408.15
PM7_COSMO_Volue_cubic_ang	481.39
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	8.437
PM7_Global_Hardness_ev	4.2185
PM7_Global_Softness_ev	0.23705108450871162
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-1.054625
PM7_Electrophilicity_ev	2.9071063470427876
OPENEYE_Name	1-[2,4-dihydroxy-6-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one
SMILES	c1cc(ccc1CCC(=O)c2c(cc(cc2OC3C(C(C(C(O3)C)O)O)O)O)O)O
Canonical_SMILES	Oc1cc(O)c(c(c1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C(=O)CCc1ccc(cc1)O
InChI	1/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3
InChI_3D	1S/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3/t10-,18-,19+,20+,21-/m0/s1
AuxInfo	1/0/N:19,1,2,20,3,4,21,5,6,17,8,9,10,13,11,12,7,15,14,16,18,24,25,22,26,28,27,29,23,30/E:(2,3)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;s7;;s14;s14;s15;s16;s17;s8;s13s20;d13;s17s18;s9;s10;s11;s14;s15;s16;s12s18;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:3.9462,7.2983,0;2.3199,7.9029,0;4.2965,8.2405,0;2.6702,8.8451,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.9597,7.1343,0;3.6603,9.0187,0;3.8369,2.0128,0;3.5424,3.7226,0;2.1987,2.6108,0;1.9143,4.3224,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.6112,6.197,0;2.2627,5.2597,0;.9283,4.1555,0;0,2.0104,0;4.0088,9.956,0;4.4778,1.2451,0;3.8894,4.6604,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;4.2644,6.9126,0;1.8271,7.8188,0;4.7897,8.3225,0;2.3504,9.2294,0;4.6727,3.037,0;2.6748,1.3724,0;-.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;-1.6454,3.614,0;2.1426,6.3712,0;3.0799,6.0228,0;2.7314,5.0854,0;1.7941,5.4339,0;4.5018,10.0394,0;4.9704,1.3307,0;4.3823,4.7446,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;
Duplicates	ChEBI27400
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27400.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27400.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27400.sdf