CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187902 (102278)

Formula C₂₁H₁₉O₁₂

MW 463.37

InChIKey OIUBYZLTFSLSBY-JPZRGXIHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.58

logP -0.5389

PSA 210.51

MR 110.157

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -484.06629

PM7_Total_Energy_ev -6380.66861

PM7_Electronic_Energy_ev -50766.39301

PM7_Dipole_Debye 23.8478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.017

PM7_LUMO_Energy_ev 1.085

PM7_COSMO_Area_square_ang 416.46

PM7_COSMO_Volue_cubic_ang 482.55

PM7_Electron_Affinity_ev -1.085

PM7_Ionization_Energy_ev 5.017

PM7_Energy_Gap_ev 6.102

PM7_Global_Hardness_ev 3.051

PM7_Global_Softness_ev 0.3277613897082924

PM7_Chemical_Potential_ev -1.966

PM7_Electronigativity_ev 1.966

PM7_Back_Donation_Energy_ev -0.76275

PM7_Electrophilicity_ev 0.6334244509996723

OPENEYE_Name 3,5-dihydroxy-2-[3-hydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-4-oxo-chromen-7-olate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)[O-])O)O)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/p-1/fC21H19O12/h23h/q-1

InChI_3D 1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1

AuxInfo 1/1/N:1,2,3,5,4,21,6,8,11,12,10,9,19,7,17,14,16,15,18,13,20,32,22,26,27,30,23,29,28,31,24,33,25/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s5;s4d7;s2;s3d10;d5s7;s6;s7;d13s14;;s16;s16;s17;s18;s19;s8;d14;s9s13;s19s20;s11;s12;s15;s16;s17;s18;s21;s10s20;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;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;0,1.0057,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.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;9.7113,3.2754,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9363,3.8271,0;6.9541,.9939,0;.8675,-1.4978,0;4.3408,-.5059,0;5.7175,6.5795,0;8.2099,7.2972,0;5.7335,4.4397,0;10.3617,2.5158,0;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;9.0042,4.8582,0;6.4544,3.9128,0;10.0912,3.6006,0;9.3315,2.9502,0;7.3874,1.2435,0;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;10.8532,2.6075,0;

Duplicates ChEBI187902

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187902.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187902.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187902.sdf

Formula	C₂₁H₁₉O₁₂
MW	463.37
InChIKey	OIUBYZLTFSLSBY-JPZRGXIHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.58
logP	-0.5389
PSA	210.51
MR	110.157
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-484.06629
PM7_Total_Energy_ev	-6380.66861
PM7_Electronic_Energy_ev	-50766.39301
PM7_Dipole_Debye	23.8478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.017
PM7_LUMO_Energy_ev	1.085
PM7_COSMO_Area_square_ang	416.46
PM7_COSMO_Volue_cubic_ang	482.55
PM7_Electron_Affinity_ev	-1.085
PM7_Ionization_Energy_ev	5.017
PM7_Energy_Gap_ev	6.102
PM7_Global_Hardness_ev	3.051
PM7_Global_Softness_ev	0.3277613897082924
PM7_Chemical_Potential_ev	-1.966
PM7_Electronigativity_ev	1.966
PM7_Back_Donation_Energy_ev	-0.76275
PM7_Electrophilicity_ev	0.6334244509996723
OPENEYE_Name	3,5-dihydroxy-2-[3-hydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-4-oxo-chromen-7-olate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)[O-])O)O)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/p-1/fC21H19O12/h23h/q-1
InChI_3D	1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
AuxInfo	1/1/N:1,2,3,5,4,21,6,8,11,12,10,9,19,7,17,14,16,15,18,13,20,32,22,26,27,30,23,29,28,31,24,33,25/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s5;s4d7;s2;s3d10;d5s7;s6;s7;d13s14;;s16;s16;s17;s18;s19;s8;d14;s9s13;s19s20;s11;s12;s15;s16;s17;s18;s21;s10s20;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;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;0,1.0057,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.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;9.7113,3.2754,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9363,3.8271,0;6.9541,.9939,0;.8675,-1.4978,0;4.3408,-.5059,0;5.7175,6.5795,0;8.2099,7.2972,0;5.7335,4.4397,0;10.3617,2.5158,0;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;9.0042,4.8582,0;6.4544,3.9128,0;10.0912,3.6006,0;9.3315,2.9502,0;7.3874,1.2435,0;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;10.8532,2.6075,0;
Duplicates	ChEBI187902
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187902.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187902.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187902.sdf