CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184188_s0 (98915)

Formula C₂₁H₁₈O₉

MW 414.37

InChIKey VEKBKNOLQIUOFC-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 0.731

PSA 146.66

MR 102.675

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.24198

PM7_Total_Energy_ev -5478.49885

PM7_Electronic_Energy_ev -45624.59204

PM7_Dipole_Debye 7.01234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.625

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 374.4

PM7_COSMO_Volue_cubic_ang 454.94

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 9.625

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -5.3875

PM7_Electronigativity_ev 5.3875

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 3.424797197640118

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(4-oxo-2-phenyl-chromen-3-yl)oxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)c2c(c(=O)c3ccccc3o2)OC4C(C(C(C(O4)C(=O)O)O)O)O

Canonical_SMILES O[C@H]1[C@H](O)[C@H](O[C@@H]([C@H]1O)C(=O)O)Oc1c(oc2c(c1=O)cccc2)c1ccccc1

InChI 1/C21H18O9/c22-13-11-8-4-5-9-12(11)28-17(10-6-2-1-3-7-10)18(13)29-21-16(25)14(23)15(24)19(30-21)20(26)27/h1-9,14-16,19,21,23-25H,(H,26,27)/f/h26H

InChI_3D 1S/C21H18O9/c22-13-11-8-4-5-9-12(11)28-17(10-6-2-1-3-7-10)18(13)29-21-16(25)14(23)15(24)19(30-21)20(26)27/h1-9,14-16,19,21,23-25H,(H,26,27)/t14-,15+,16+,19+,21+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,19,18,20,13,15,17,16,21,22,28,27,29,23,26,24,30,25/E:(2,3)(6,7)(26,27)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,19,18,20,13,15,17,16,21,22,28,27,29,26,23,24,30,25/E:(2,3)(6,7)/rA:48cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11;d13s14;;s16;s17;s18;s19;s20;d14;d16;s12s13;s17s21;s16;s18;s19;s20;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s20;s21;s26;s27;s28;s29;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;;0,1.0057,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.2639,-1.7276,0;6.613,-2.4868,0;6.263,-3.4291,0;5.2766,-3.5934,0;4.6366,-2.8249,0;4.9866,-1.8826,0;2.5998,-1.5032,0;6.9318,-.7843,0;2.6052,1.5109,0;5.9766,-1.7088,0;8.2468,-1.9116,0;6.248,-5.179,0;3.7561,-4.4598,0;3.7734,-2.3201,0;4.9893,-.8827,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4327,-.2506,0;-.4338,1.2544,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;.8678,2.0138,0;7.0439,-2.7405,0;6.7547,-3.5197,0;5.444,-4.0645,0;4.3134,-3.2065,0;4.4946,-1.7935,0;8.5722,-1.532,0;6.6789,-5.4327,0;3.7533,-4.9598,0;3.339,-2.5676,0;

Duplicates ChEBI184188_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184188_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184188_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184188_s0.sdf

Formula	C₂₁H₁₈O₉
MW	414.37
InChIKey	VEKBKNOLQIUOFC-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	0.731
PSA	146.66
MR	102.675
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.24198
PM7_Total_Energy_ev	-5478.49885
PM7_Electronic_Energy_ev	-45624.59204
PM7_Dipole_Debye	7.01234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.625
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	374.4
PM7_COSMO_Volue_cubic_ang	454.94
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	9.625
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-5.3875
PM7_Electronigativity_ev	5.3875
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	3.424797197640118
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(4-oxo-2-phenyl-chromen-3-yl)oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)c2c(c(=O)c3ccccc3o2)OC4C(C(C(C(O4)C(=O)O)O)O)O
Canonical_SMILES	O[C@H]1[C@H](O)[C@H](O[C@@H]([C@H]1O)C(=O)O)Oc1c(oc2c(c1=O)cccc2)c1ccccc1
InChI	1/C21H18O9/c22-13-11-8-4-5-9-12(11)28-17(10-6-2-1-3-7-10)18(13)29-21-16(25)14(23)15(24)19(30-21)20(26)27/h1-9,14-16,19,21,23-25H,(H,26,27)/f/h26H
InChI_3D	1S/C21H18O9/c22-13-11-8-4-5-9-12(11)28-17(10-6-2-1-3-7-10)18(13)29-21-16(25)14(23)15(24)19(30-21)20(26)27/h1-9,14-16,19,21,23-25H,(H,26,27)/t14-,15+,16+,19+,21+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,19,18,20,13,15,17,16,21,22,28,27,29,23,26,24,30,25/E:(2,3)(6,7)(26,27)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,19,18,20,13,15,17,16,21,22,28,27,29,26,23,24,30,25/E:(2,3)(6,7)/rA:48cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11;d13s14;;s16;s17;s18;s19;s20;d14;d16;s12s13;s17s21;s16;s18;s19;s20;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s20;s21;s26;s27;s28;s29;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;;0,1.0057,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.2639,-1.7276,0;6.613,-2.4868,0;6.263,-3.4291,0;5.2766,-3.5934,0;4.6366,-2.8249,0;4.9866,-1.8826,0;2.5998,-1.5032,0;6.9318,-.7843,0;2.6052,1.5109,0;5.9766,-1.7088,0;8.2468,-1.9116,0;6.248,-5.179,0;3.7561,-4.4598,0;3.7734,-2.3201,0;4.9893,-.8827,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4327,-.2506,0;-.4338,1.2544,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;.8678,2.0138,0;7.0439,-2.7405,0;6.7547,-3.5197,0;5.444,-4.0645,0;4.3134,-3.2065,0;4.4946,-1.7935,0;8.5722,-1.532,0;6.6789,-5.4327,0;3.7533,-4.9598,0;3.339,-2.5676,0;
Duplicates	ChEBI184188_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184188_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184188_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184188_s0.sdf