CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182983_s0 (97872)

Formula C₂₁H₂₀O₉

MW 416.38

InChIKey HEAQNIWCWRHODF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.0775

PSA 149.82

MR 104.949

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.12197

PM7_Total_Energy_ev -5506.01128

PM7_Electronic_Energy_ev -46175.86266

PM7_Dipole_Debye 0.8491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 372.41

PM7_COSMO_Volue_cubic_ang 454.72

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 3.0986651865538204

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

SMILES c1ccc(cc1)c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccccc1

InChI 1/C21H20O9/c1-9-15(24)17(26)18(27)21(28-9)30-20-16(25)14-12(23)7-11(22)8-13(14)29-19(20)10-5-3-2-4-6-10/h2-9,15,17-18,21-24,26-27H,1H3

InChI_3D 1S/C21H20O9/c1-9-15(24)17(26)18(27)21(28-9)30-20-16(25)14-12(23)7-11(22)8-13(14)29-19(20)10-5-3-2-4-6-10/h2-9,15,17-18,21-24,26-27H,1H3/t9-,15+,17+,18+,21+/m1/s1

AuxInfo 1/0/N:21,1,2,3,4,5,7,6,19,8,11,12,10,9,17,14,16,18,13,15,20,25,26,28,22,27,29,24,23,30/E:(3,4)(5,6)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;s8;s9;d13s14;;s16;s16;s17;s18;s19;d14;s10s13;s19s20;s11;s12;s16;s17;s18;s15s20;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;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;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;4.9893,-.8827,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.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;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;

Duplicates ChEBI182983_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182983_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182983_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182983_s0.sdf

Formula	C₂₁H₂₀O₉
MW	416.38
InChIKey	HEAQNIWCWRHODF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.0775
PSA	149.82
MR	104.949
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.12197
PM7_Total_Energy_ev	-5506.01128
PM7_Electronic_Energy_ev	-46175.86266
PM7_Dipole_Debye	0.8491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	372.41
PM7_COSMO_Volue_cubic_ang	454.72
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	3.0986651865538204
OPENEYE_Name	5,7-dihydroxy-2-phenyl-3-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccccc1
InChI	1/C21H20O9/c1-9-15(24)17(26)18(27)21(28-9)30-20-16(25)14-12(23)7-11(22)8-13(14)29-19(20)10-5-3-2-4-6-10/h2-9,15,17-18,21-24,26-27H,1H3
InChI_3D	1S/C21H20O9/c1-9-15(24)17(26)18(27)21(28-9)30-20-16(25)14-12(23)7-11(22)8-13(14)29-19(20)10-5-3-2-4-6-10/h2-9,15,17-18,21-24,26-27H,1H3/t9-,15+,17+,18+,21+/m1/s1
AuxInfo	1/0/N:21,1,2,3,4,5,7,6,19,8,11,12,10,9,17,14,16,18,13,15,20,25,26,28,22,27,29,24,23,30/E:(3,4)(5,6)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;s8;s9;d13s14;;s16;s16;s17;s18;s19;d14;s10s13;s19s20;s11;s12;s16;s17;s18;s15s20;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;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;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;4.9893,-.8827,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.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;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;
Duplicates	ChEBI182983_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182983_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182983_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182983_s0.sdf