CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17965 (6743)

Formula C₂₁H₂₀O₁₁

MW 448.38

InChIKey ODBRNZZJSYPIDI-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 -402.38579

PM7_Total_Energy_ev -6097.02784

PM7_Electronic_Energy_ev -48924.27845

PM7_Dipole_Debye 7.86126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev -1.397

PM7_COSMO_Area_square_ang 404.8

PM7_COSMO_Volue_cubic_ang 472.01

PM7_Electron_Affinity_ev 1.397

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -5.457

PM7_Electronigativity_ev 5.457

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 3.6673459359605913

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(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)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O

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

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

AuxInfo 1/0/N:1,2,3,13,4,21,5,9,10,15,11,14,8,20,6,7,19,12,18,17,16,32,25,26,22,27,31,28,30,29,23,24/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;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:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.5143,-.8772,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.5046,-1.0493,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.685,-.4073,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-4.1147,-.6983,0;-4.6083,-1.568,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;.6521,-3.0178,0;-.7653,-4.583,0;-3.7003,-4.1464,0;-5.2348,-.1395,0;

Duplicates ChEBI17965;ChEBI139455_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17965.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17965.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17965.sdf

Formula	C₂₁H₂₀O₁₁
MW	448.38
InChIKey	ODBRNZZJSYPIDI-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	-402.38579
PM7_Total_Energy_ev	-6097.02784
PM7_Electronic_Energy_ev	-48924.27845
PM7_Dipole_Debye	7.86126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	-1.397
PM7_COSMO_Area_square_ang	404.8
PM7_COSMO_Volue_cubic_ang	472.01
PM7_Electron_Affinity_ev	1.397
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-5.457
PM7_Electronigativity_ev	5.457
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	3.6673459359605913
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(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)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O
InChI	1/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2
InChI_3D	1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
AuxInfo	1/0/N:1,2,3,13,4,21,5,9,10,15,11,14,8,20,6,7,19,12,18,17,16,32,25,26,22,27,31,28,30,29,23,24/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;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:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.5143,-.8772,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.5046,-1.0493,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.685,-.4073,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-4.1147,-.6983,0;-4.6083,-1.568,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;.6521,-3.0178,0;-.7653,-4.583,0;-3.7003,-4.1464,0;-5.2348,-.1395,0;
Duplicates	ChEBI17965;ChEBI139455_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17965.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17965.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17965.sdf