CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186423_s0 (100958)

Formula C₂₁H₂₀O₁₃

MW 480.38

InChIKey TYEYAUURGXCDJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.78

logP -0.8333

PSA 230.74

MR 112.18

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -467.4715

PM7_Total_Energy_ev -6686.68894

PM7_Electronic_Energy_ev -58131.7788

PM7_Dipole_Debye 4.74035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -1.26

PM7_COSMO_Area_square_ang 403.79

PM7_COSMO_Volue_cubic_ang 496.62

PM7_Electron_Affinity_ev 1.26

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -5.186

PM7_Electronigativity_ev 5.186

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 3.425190524707081

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-[(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(cc1c2c(c(=O)c3c(o2)c(c(cc3O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O)O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H20O13/c22-5-11-14(28)16(30)17(31)21(32-11)34-20-15(29)12-9(25)4-10(26)13(27)19(12)33-18(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,16-17,21-28,30-31H,5H2

InChI_3D 1S/C21H20O13/c22-5-11-14(28)16(30)17(31)21(32-11)34-20-15(29)12-9(25)4-10(26)13(27)19(12)33-18(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,16-17,21-28,30-31H,5H2/t11-,14-,16+,17+,21+/m1/s1

AuxInfo 1/0/N:1,2,3,4,21,5,8,9,10,11,19,6,12,17,14,16,18,13,7,15,20,33,25,26,27,28,29,31,22,30,32,24,23,34/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;;s16;s16;s17;s18;s19;d14;s7s13;s19s20;s8;s9;s10;s11;s12;s16;s17;s18;s21;s15s20;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;8.1316,-1.4836,0;7.3724,-.8328,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;

Duplicates ChEBI186423_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186423_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186423_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186423_s0.sdf

Formula	C₂₁H₂₀O₁₃
MW	480.38
InChIKey	TYEYAUURGXCDJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.78
logP	-0.8333
PSA	230.74
MR	112.18
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-467.4715
PM7_Total_Energy_ev	-6686.68894
PM7_Electronic_Energy_ev	-58131.7788
PM7_Dipole_Debye	4.74035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-1.26
PM7_COSMO_Area_square_ang	403.79
PM7_COSMO_Volue_cubic_ang	496.62
PM7_Electron_Affinity_ev	1.26
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-5.186
PM7_Electronigativity_ev	5.186
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	3.425190524707081
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-[(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(cc1c2c(c(=O)c3c(o2)c(c(cc3O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O)O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H20O13/c22-5-11-14(28)16(30)17(31)21(32-11)34-20-15(29)12-9(25)4-10(26)13(27)19(12)33-18(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,16-17,21-28,30-31H,5H2
InChI_3D	1S/C21H20O13/c22-5-11-14(28)16(30)17(31)21(32-11)34-20-15(29)12-9(25)4-10(26)13(27)19(12)33-18(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,16-17,21-28,30-31H,5H2/t11-,14-,16+,17+,21+/m1/s1
AuxInfo	1/0/N:1,2,3,4,21,5,8,9,10,11,19,6,12,17,14,16,18,13,7,15,20,33,25,26,27,28,29,31,22,30,32,24,23,34/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;;s16;s16;s17;s18;s19;d14;s7s13;s19s20;s8;s9;s10;s11;s12;s16;s17;s18;s21;s15s20;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;8.1316,-1.4836,0;7.3724,-.8328,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;
Duplicates	ChEBI186423_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186423_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186423_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186423_s0.sdf