CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7781 (3469)

Formula C₂₁H₂₀O₁₁

MW 448.38

InChIKey PLAPMLGJVGLZOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.35

logP -0.2027

PSA 201.28

MR 108.631

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.04349

PM7_Total_Energy_ev -6097.10129

PM7_Electronic_Energy_ev -52313.56047

PM7_Dipole_Debye 1.93161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev -1.32

PM7_COSMO_Area_square_ang 379.42

PM7_COSMO_Volue_cubic_ang 480.58

PM7_Electron_Affinity_ev 1.32

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -5.377

PM7_Electronigativity_ev 5.377

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 3.5632399556322407

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O

InChI 1/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2

InChI_3D 1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1

AuxInfo 1/0/N:1,2,3,4,13,21,5,9,10,11,12,15,14,20,6,7,19,18,17,8,16,32,25,26,27,28,22,31,30,29,23,24/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s13;s7;s16;s17;s18;s19;s20;d15;s8s14;s16s20;s9;s10;s11;s12;s17;s18;s19;s21;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:4.9988,2.8749,0;5.8638,3.3766,0;5.8651,1.3715,0;;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.7339,2.8733,0;6.7389,1.8681,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;1.857,3.0876,0;2.4989,3.8545,0;2.1611,4.7958,0;1.1714,4.972,0;-.3392,5.8554,0;2.5998,-1.5032,0;2.6052,1.5109,0;.5196,4.2068,0;7.5989,3.3751,0;7.6045,1.3674,0;.8675,-1.4978,0;-.8675,1.5031,0;3.3729,2.2131,0;4.0167,4.7256,0;2.1656,6.5458,0;-1.2025,6.3601,0;4.566,3.1253,0;5.8635,3.8766,0;5.8632,.8715,0;-.4327,-.2506,0;3.9084,-.2548,0;.3752,3.1758,0;1.6857,2.6179,0;2.82,3.4713,0;2.6538,4.8809,0;1.3441,5.4412,0;-.5916,5.4237,0;-.0868,6.287,0;7.5979,3.8751,0;8.0378,1.617,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8058,2.4633,0;4.0179,5.2256,0;2.5992,6.7947,0;-1.6369,6.1126,0;

Duplicates ChEBI7781;ChEBI139456_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7781.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7781.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7781.sdf

Formula	C₂₁H₂₀O₁₁
MW	448.38
InChIKey	PLAPMLGJVGLZOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.35
logP	-0.2027
PSA	201.28
MR	108.631
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.04349
PM7_Total_Energy_ev	-6097.10129
PM7_Electronic_Energy_ev	-52313.56047
PM7_Dipole_Debye	1.93161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	-1.32
PM7_COSMO_Area_square_ang	379.42
PM7_COSMO_Volue_cubic_ang	480.58
PM7_Electron_Affinity_ev	1.32
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-5.377
PM7_Electronigativity_ev	5.377
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	3.5632399556322407
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O
InChI	1/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2
InChI_3D	1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
AuxInfo	1/0/N:1,2,3,4,13,21,5,9,10,11,12,15,14,20,6,7,19,18,17,8,16,32,25,26,27,28,22,31,30,29,23,24/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s13;s7;s16;s17;s18;s19;s20;d15;s8s14;s16s20;s9;s10;s11;s12;s17;s18;s19;s21;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:4.9988,2.8749,0;5.8638,3.3766,0;5.8651,1.3715,0;;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.7339,2.8733,0;6.7389,1.8681,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;1.857,3.0876,0;2.4989,3.8545,0;2.1611,4.7958,0;1.1714,4.972,0;-.3392,5.8554,0;2.5998,-1.5032,0;2.6052,1.5109,0;.5196,4.2068,0;7.5989,3.3751,0;7.6045,1.3674,0;.8675,-1.4978,0;-.8675,1.5031,0;3.3729,2.2131,0;4.0167,4.7256,0;2.1656,6.5458,0;-1.2025,6.3601,0;4.566,3.1253,0;5.8635,3.8766,0;5.8632,.8715,0;-.4327,-.2506,0;3.9084,-.2548,0;.3752,3.1758,0;1.6857,2.6179,0;2.82,3.4713,0;2.6538,4.8809,0;1.3441,5.4412,0;-.5916,5.4237,0;-.0868,6.287,0;7.5979,3.8751,0;8.0378,1.617,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8058,2.4633,0;4.0179,5.2256,0;2.5992,6.7947,0;-1.6369,6.1126,0;
Duplicates	ChEBI7781;ChEBI139456_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7781.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7781.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7781.sdf