CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177954_s0 (94160)

Formula C₂₂H₂₂O₁₀

MW 446.41

InChIKey BIFYEBAZZKWGEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 1.0861

PSA 159.05

MR 111.441

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.69354

PM7_Total_Energy_ev -5950.83399

PM7_Electronic_Energy_ev -48954.07604

PM7_Dipole_Debye 5.40405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 425.15

PM7_COSMO_Volue_cubic_ang 483.53

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 3.0576152818270166

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC)O

Canonical_SMILES COc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(cc1)O

InChI 1/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)31-12-7-13(24)15-14(8-12)32-20(21(29-2)17(15)26)10-3-5-11(23)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3

InChI_3D 1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)31-12-7-13(24)15-14(8-12)32-20(21(29-2)17(15)26)10-3-5-11(23)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3/t9-,16+,18+,19+,22+/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,4,6,5,19,7,10,11,12,9,8,17,14,16,18,13,15,20,26,27,29,23,28,30,32,25,31,24/E:(3,4)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;s16;s16;s17;s18;s19;;d14;s9s13;s19s20;s10;s12;s16;s17;s18;s11s20;s15s22;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;s30;/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;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-3.6317,1.763,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;6.9552,3.0005,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0132,2.0862,0;-3.2503,1.4397,0;-3.955,1.3815,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9563,3.5005,0;1.3004,-1.748,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;

Duplicates ChEBI177954_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177954_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177954_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177954_s0.sdf

Formula	C₂₂H₂₂O₁₀
MW	446.41
InChIKey	BIFYEBAZZKWGEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	1.0861
PSA	159.05
MR	111.441
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.69354
PM7_Total_Energy_ev	-5950.83399
PM7_Electronic_Energy_ev	-48954.07604
PM7_Dipole_Debye	5.40405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	425.15
PM7_COSMO_Volue_cubic_ang	483.53
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	3.0576152818270166
OPENEYE_Name	5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC)O
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(cc1)O
InChI	1/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)31-12-7-13(24)15-14(8-12)32-20(21(29-2)17(15)26)10-3-5-11(23)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3
InChI_3D	1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)31-12-7-13(24)15-14(8-12)32-20(21(29-2)17(15)26)10-3-5-11(23)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3/t9-,16+,18+,19+,22+/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,6,5,19,7,10,11,12,9,8,17,14,16,18,13,15,20,26,27,29,23,28,30,32,25,31,24/E:(3,4)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;s16;s16;s17;s18;s19;;d14;s9s13;s19s20;s10;s12;s16;s17;s18;s11s20;s15s22;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;s30;/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;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-3.6317,1.763,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;6.9552,3.0005,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0132,2.0862,0;-3.2503,1.4397,0;-3.955,1.3815,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9563,3.5005,0;1.3004,-1.748,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;
Duplicates	ChEBI177954_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177954_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177954_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177954_s0.sdf