CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190328_s0 (104403)

Formula C₂₁H₂₀O₁₀

MW 432.38

InChIKey IVCZEZUJCMWBBR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.69

logP 0.0499

PSA 170.05

MR 106.111

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.21655

PM7_Total_Energy_ev -5800.87035

PM7_Electronic_Energy_ev -44864.50572

PM7_Dipole_Debye 2.4633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.229

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 412.49

PM7_COSMO_Volue_cubic_ang 466.86

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 9.229

PM7_Energy_Gap_ev 8.204

PM7_Global_Hardness_ev 4.102

PM7_Global_Softness_ev 0.24378352023403219

PM7_Chemical_Potential_ev -5.127

PM7_Electronigativity_ev 5.127

PM7_Back_Donation_Energy_ev -1.0255

PM7_Electrophilicity_ev 3.20406253047294

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

SMILES c1cc(c(cc1c2cc(=O)c3ccc(cc3o2)OC4C(C(C(C(O4)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)29-10-2-3-11-13(24)7-15(30-16(11)6-10)9-1-4-12(23)14(25)5-9/h1-7,17-23,25-28H,8H2

InChI_3D 1S/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)29-10-2-3-11-13(24)7-15(30-16(11)6-10)9-1-4-12(23)14(25)5-9/h1-7,17-23,25-28H,8H2/t17-,18-,19+,20+,21-/m1/s1

AuxInfo 1/0/N:1,4,2,3,5,6,13,21,7,10,8,11,15,12,14,9,19,17,16,18,20,30,25,22,26,28,27,29,31,23,24/rA:51cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;;s7d13;s8s13;;s16;s16;s17;s18;s19;d15;s9s14;s19s20;s11;s12;s16;s17;s18;s21;s10s20;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;/rC:4.3484,2.5014,0;.868,-.4978,0;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;0,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-2.4882,3.7574,0;2.5999,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9485,3.0016,0;6.9541,.9939,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;3.9156,2.7518,0;.8677,-.9978,0;5.2131,3.5032,0;-.4327,-.2506,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9475,3.5016,0;7.3874,1.2435,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI190328_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190328_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190328_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190328_s0.sdf

Formula	C₂₁H₂₀O₁₀
MW	432.38
InChIKey	IVCZEZUJCMWBBR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.69
logP	0.0499
PSA	170.05
MR	106.111
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.21655
PM7_Total_Energy_ev	-5800.87035
PM7_Electronic_Energy_ev	-44864.50572
PM7_Dipole_Debye	2.4633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.229
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	412.49
PM7_COSMO_Volue_cubic_ang	466.86
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	9.229
PM7_Energy_Gap_ev	8.204
PM7_Global_Hardness_ev	4.102
PM7_Global_Softness_ev	0.24378352023403219
PM7_Chemical_Potential_ev	-5.127
PM7_Electronigativity_ev	5.127
PM7_Back_Donation_Energy_ev	-1.0255
PM7_Electrophilicity_ev	3.20406253047294
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3ccc(cc3o2)OC4C(C(C(C(O4)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)29-10-2-3-11-13(24)7-15(30-16(11)6-10)9-1-4-12(23)14(25)5-9/h1-7,17-23,25-28H,8H2
InChI_3D	1S/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)29-10-2-3-11-13(24)7-15(30-16(11)6-10)9-1-4-12(23)14(25)5-9/h1-7,17-23,25-28H,8H2/t17-,18-,19+,20+,21-/m1/s1
AuxInfo	1/0/N:1,4,2,3,5,6,13,21,7,10,8,11,15,12,14,9,19,17,16,18,20,30,25,22,26,28,27,29,31,23,24/rA:51cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;;s7d13;s8s13;;s16;s16;s17;s18;s19;d15;s9s14;s19s20;s11;s12;s16;s17;s18;s21;s10s20;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;/rC:4.3484,2.5014,0;.868,-.4978,0;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;0,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-2.4882,3.7574,0;2.5999,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9485,3.0016,0;6.9541,.9939,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;3.9156,2.7518,0;.8677,-.9978,0;5.2131,3.5032,0;-.4327,-.2506,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9475,3.5016,0;7.3874,1.2435,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI190328_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190328_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190328_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190328_s0.sdf