CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188256_s0 (102606)

Formula C₂₀H₁₈O₁₂

MW 450.35

InChIKey HGHBXGKHFPNUEP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.15

logP -0.5814

PSA 210.51

MR 105.35

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -434.18493

PM7_Total_Energy_ev -6242.13644

PM7_Electronic_Energy_ev -48985.98576

PM7_Dipole_Debye 5.92489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev -1.444

PM7_COSMO_Area_square_ang 398.91

PM7_COSMO_Volue_cubic_ang 461.79

PM7_Electron_Affinity_ev 1.444

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev -5.455

PM7_Electronigativity_ev 5.455

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 3.7094272001994515

OPENEYE_Name 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]oxy-phenyl]chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)O)O)OC4C(C(C(C(O4)O)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O[C@@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C20H18O12/c21-7-4-9(23)12-11(5-7)30-18(15(26)13(12)24)6-1-2-10(8(22)3-6)31-20-17(28)14(25)16(27)19(29)32-20/h1-5,14,16-17,19-23,25-29H

InChI_3D 1S/C20H18O12/c21-7-4-9(23)12-11(5-7)30-18(15(26)13(12)24)6-1-2-10(8(22)3-6)31-20-17(28)14(25)16(27)19(29)32-20/h1-5,14,16-17,19-23,25-29H/t14-,16-,17+,19+,20-/m1/s1

AuxInfo 1/0/N:1,2,3,5,4,6,11,10,12,9,8,7,14,16,15,17,18,13,19,20,25,24,26,21,28,27,29,30,31,22,32,23/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;d14;s8s13;s19s20;s10;s11;s12;s15;s16;s17;s18;s19;s9s20;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s24;s25;s26;s27;s28;s29;s30;s31;/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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.2374,5.7121,0;8.2237,5.5473,0;6.597,4.9441,0;8.5732,4.6048,0;6.9464,4.0016,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9363,3.8271,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;5.7175,6.5795,0;8.2099,7.2972,0;5.7335,4.4397,0;10.0817,5.4918,0;6.9485,3.0016,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;7.4051,6.1832,0;8.7155,5.6375,0;6.274,5.3258,0;8.8984,4.2249,0;6.4544,3.9128,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;5.715,7.0795,0;8.6409,7.5506,0;5.2992,4.6875,0;10.5167,5.2453,0;

Duplicates ChEBI188256_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188256_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188256_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188256_s0.sdf

Formula	C₂₀H₁₈O₁₂
MW	450.35
InChIKey	HGHBXGKHFPNUEP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.15
logP	-0.5814
PSA	210.51
MR	105.35
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-434.18493
PM7_Total_Energy_ev	-6242.13644
PM7_Electronic_Energy_ev	-48985.98576
PM7_Dipole_Debye	5.92489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	-1.444
PM7_COSMO_Area_square_ang	398.91
PM7_COSMO_Volue_cubic_ang	461.79
PM7_Electron_Affinity_ev	1.444
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	-5.455
PM7_Electronigativity_ev	5.455
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	3.7094272001994515
OPENEYE_Name	3,5,7-trihydroxy-2-[3-hydroxy-4-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]oxy-phenyl]chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)O)O)OC4C(C(C(C(O4)O)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O[C@@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H18O12/c21-7-4-9(23)12-11(5-7)30-18(15(26)13(12)24)6-1-2-10(8(22)3-6)31-20-17(28)14(25)16(27)19(29)32-20/h1-5,14,16-17,19-23,25-29H
InChI_3D	1S/C20H18O12/c21-7-4-9(23)12-11(5-7)30-18(15(26)13(12)24)6-1-2-10(8(22)3-6)31-20-17(28)14(25)16(27)19(29)32-20/h1-5,14,16-17,19-23,25-29H/t14-,16-,17+,19+,20-/m1/s1
AuxInfo	1/0/N:1,2,3,5,4,6,11,10,12,9,8,7,14,16,15,17,18,13,19,20,25,24,26,21,28,27,29,30,31,22,32,23/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;d14;s8s13;s19s20;s10;s11;s12;s15;s16;s17;s18;s19;s9s20;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s24;s25;s26;s27;s28;s29;s30;s31;/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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.2374,5.7121,0;8.2237,5.5473,0;6.597,4.9441,0;8.5732,4.6048,0;6.9464,4.0016,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9363,3.8271,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;5.7175,6.5795,0;8.2099,7.2972,0;5.7335,4.4397,0;10.0817,5.4918,0;6.9485,3.0016,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;7.4051,6.1832,0;8.7155,5.6375,0;6.274,5.3258,0;8.8984,4.2249,0;6.4544,3.9128,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;5.715,7.0795,0;8.6409,7.5506,0;5.2992,4.6875,0;10.5167,5.2453,0;
Duplicates	ChEBI188256_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188256_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188256_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188256_s0.sdf