CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177994_s0 (94197)

Formula C₂₁H₂₀O₁₂

MW 464.38

InChIKey DIYGQKBUNSAYQA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.9

logP -0.5389

PSA 210.51

MR 110.157

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -425.02228

PM7_Total_Energy_ev -6391.39845

PM7_Electronic_Energy_ev -54929.92016

PM7_Dipole_Debye 8.9303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 396.3

PM7_COSMO_Volue_cubic_ang 493.42

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 3.1759385012919896

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(c(c3O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)O)O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O

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

InChI_3D 1S/C21H20O12/c22-6-11-14(26)17(29)18(30)21(32-11)33-20-16(28)12-10(5-9(24)13(25)15(12)27)31-19(20)7-1-3-8(23)4-2-7/h1-5,11,14,17-18,21-27,29-30H,6H2/t11-,14-,17+,18+,21-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,21,6,9,10,8,19,7,12,17,11,14,16,18,13,15,20,32,25,26,28,30,27,22,29,31,23,24,33/E:(1,2)(3,4)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;s6;s7;d13s14;;s16;s16;s17;s18;s19;d14;s8s13;s19s20;s9;s10;s11;s12;s16;s17;s18;s21;s15s20;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;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;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;4.9893,-.8827,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;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;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;

Duplicates ChEBI177994_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177994_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177994_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177994_s0.sdf

Formula	C₂₁H₂₀O₁₂
MW	464.38
InChIKey	DIYGQKBUNSAYQA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.9
logP	-0.5389
PSA	210.51
MR	110.157
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-425.02228
PM7_Total_Energy_ev	-6391.39845
PM7_Electronic_Energy_ev	-54929.92016
PM7_Dipole_Debye	8.9303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	396.3
PM7_COSMO_Volue_cubic_ang	493.42
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	3.1759385012919896
OPENEYE_Name	5,6,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(c(c3O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)O)O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H20O12/c22-6-11-14(26)17(29)18(30)21(32-11)33-20-16(28)12-10(5-9(24)13(25)15(12)27)31-19(20)7-1-3-8(23)4-2-7/h1-5,11,14,17-18,21-27,29-30H,6H2
InChI_3D	1S/C21H20O12/c22-6-11-14(26)17(29)18(30)21(32-11)33-20-16(28)12-10(5-9(24)13(25)15(12)27)31-19(20)7-1-3-8(23)4-2-7/h1-5,11,14,17-18,21-27,29-30H,6H2/t11-,14-,17+,18+,21-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,21,6,9,10,8,19,7,12,17,11,14,16,18,13,15,20,32,25,26,28,30,27,22,29,31,23,24,33/E:(1,2)(3,4)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;s6;s7;d13s14;;s16;s16;s17;s18;s19;d14;s8s13;s19s20;s9;s10;s11;s12;s16;s17;s18;s21;s15s20;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;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;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;4.9893,-.8827,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;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;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;
Duplicates	ChEBI177994_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177994_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177994_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177994_s0.sdf