CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8882 (3981)

Formula C₂₅H₃₀O₉

MW 474.51

InChIKey VQIUVVRPDIFIPV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 4.0024

PSA 161.59

MR 127.28

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.05951

PM7_Total_Energy_ev -6134.22516

PM7_Electronic_Energy_ev -56766.35305

PM7_Dipole_Debye 4.23452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 460

PM7_COSMO_Volue_cubic_ang 563.26

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 3.318977428354045

OPENEYE_Name 3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde

SMILES c1(c(c(c(c(c1O)Cc2c(c(c(c(c2O)C)OC)C(=O)C(C)C)O)O)C(=O)CC(C)C)O)C=O

Canonical_SMILES O=Cc1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C(C)C)OC)c(c(c1O)C(=O)CC(C)C)O

InChI 1/C25H30O9/c1-10(2)7-16(27)17-22(31)14(21(30)15(9-26)24(17)33)8-13-20(29)12(5)25(34-6)18(23(13)32)19(28)11(3)4/h9-11,29-33H,7-8H2,1-6H3

InChI_3D 1S/C25H30O9/c1-10(2)7-16(27)17-22(31)14(21(30)15(9-26)24(17)33)8-13-20(29)12(5)25(34-6)18(23(13)32)19(28)11(3)4/h9-11,29-33H,7-8H2,1-6H3

AuxInfo 1/0/N:19,20,17,18,16,21,23,22,13,25,24,4,6,5,1,14,2,3,15,12,8,10,11,7,9,26,27,28,33,30,31,32,29,34/E:(1,2)(3,4)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s1d5;d3s4;d2s5;s3d6;d4s6;s1;s2;s3;s4;;;;;;s5s6;s14;s15s17s18;s19s20s23;d13;d14;d15;s7;s8;s10;s11;s12;s9s21;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s29;s30;s31;s32;s33;/rC:;-.8675,1.5027,0;4.3376,2.4873,0;3.4788,3.995,0;.8675,1.5027,0;2.6025,2.4976,0;-.8675,.4975,0;.8675,.4975,0;4.3464,3.4873,0;0,2.0104,0;3.47,1.9899,0;2.6025,3.5027,0;0,-1,0;-1.735,2.0001,0;5.2006,1.9822,0;3.4943,5.7449,0;6.5645,1.6081,0;6.9386,2.9719,0;-3.9666,1.8596,0;-4.3286,.4925,0;5.2234,4.9809,0;1.735,2.0001,0;-2.5995,1.4976,0;6.0696,2.4771,0;-3.4641,.995,0;-.866,-1.5,0;-1.7379,3.0001,0;5.1947,.9822,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.4656,.9899,0;1.7394,4.0078,0;5.2161,3.9809,0;.433,-1.25,0;3.9943,5.7405,0;2.9944,5.7494,0;3.4988,6.2449,0;6.999,1.8555,0;6.13,1.3607,0;6.8119,1.1736,0;6.6911,3.4064,0;7.186,2.5375,0;7.3731,3.2194,0;-4.3989,1.6083,0;-3.5344,2.1109,0;-4.2179,2.2919,0;-4.5799,.9248,0;-4.0774,.0602,0;-4.7609,.2412,0;5.7234,4.9772,0;4.7234,4.9845,0;5.2271,5.4808,0;1.9837,1.5664,0;1.4863,2.4339,0;-2.3483,1.0653,0;-2.8508,1.9299,0;5.8222,2.9115,0;-3.2128,.5628,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;3.0315,.7418,0;1.7424,4.5078,0;

Duplicates ChEBI8882

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8882.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8882.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8882.sdf

Formula	C₂₅H₃₀O₉
MW	474.51
InChIKey	VQIUVVRPDIFIPV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	4.0024
PSA	161.59
MR	127.28
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.05951
PM7_Total_Energy_ev	-6134.22516
PM7_Electronic_Energy_ev	-56766.35305
PM7_Dipole_Debye	4.23452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	460
PM7_COSMO_Volue_cubic_ang	563.26
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	3.318977428354045
OPENEYE_Name	3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
SMILES	c1(c(c(c(c(c1O)Cc2c(c(c(c(c2O)C)OC)C(=O)C(C)C)O)O)C(=O)CC(C)C)O)C=O
Canonical_SMILES	O=Cc1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C(C)C)OC)c(c(c1O)C(=O)CC(C)C)O
InChI	1/C25H30O9/c1-10(2)7-16(27)17-22(31)14(21(30)15(9-26)24(17)33)8-13-20(29)12(5)25(34-6)18(23(13)32)19(28)11(3)4/h9-11,29-33H,7-8H2,1-6H3
InChI_3D	1S/C25H30O9/c1-10(2)7-16(27)17-22(31)14(21(30)15(9-26)24(17)33)8-13-20(29)12(5)25(34-6)18(23(13)32)19(28)11(3)4/h9-11,29-33H,7-8H2,1-6H3
AuxInfo	1/0/N:19,20,17,18,16,21,23,22,13,25,24,4,6,5,1,14,2,3,15,12,8,10,11,7,9,26,27,28,33,30,31,32,29,34/E:(1,2)(3,4)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s1d5;d3s4;d2s5;s3d6;d4s6;s1;s2;s3;s4;;;;;;s5s6;s14;s15s17s18;s19s20s23;d13;d14;d15;s7;s8;s10;s11;s12;s9s21;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s29;s30;s31;s32;s33;/rC:;-.8675,1.5027,0;4.3376,2.4873,0;3.4788,3.995,0;.8675,1.5027,0;2.6025,2.4976,0;-.8675,.4975,0;.8675,.4975,0;4.3464,3.4873,0;0,2.0104,0;3.47,1.9899,0;2.6025,3.5027,0;0,-1,0;-1.735,2.0001,0;5.2006,1.9822,0;3.4943,5.7449,0;6.5645,1.6081,0;6.9386,2.9719,0;-3.9666,1.8596,0;-4.3286,.4925,0;5.2234,4.9809,0;1.735,2.0001,0;-2.5995,1.4976,0;6.0696,2.4771,0;-3.4641,.995,0;-.866,-1.5,0;-1.7379,3.0001,0;5.1947,.9822,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.4656,.9899,0;1.7394,4.0078,0;5.2161,3.9809,0;.433,-1.25,0;3.9943,5.7405,0;2.9944,5.7494,0;3.4988,6.2449,0;6.999,1.8555,0;6.13,1.3607,0;6.8119,1.1736,0;6.6911,3.4064,0;7.186,2.5375,0;7.3731,3.2194,0;-4.3989,1.6083,0;-3.5344,2.1109,0;-4.2179,2.2919,0;-4.5799,.9248,0;-4.0774,.0602,0;-4.7609,.2412,0;5.7234,4.9772,0;4.7234,4.9845,0;5.2271,5.4808,0;1.9837,1.5664,0;1.4863,2.4339,0;-2.3483,1.0653,0;-2.8508,1.9299,0;5.8222,2.9115,0;-3.2128,.5628,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;3.0315,.7418,0;1.7424,4.5078,0;
Duplicates	ChEBI8882
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8882.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8882.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8882.sdf