CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178235_s0 (94370)

Formula C₂₂H₂₂O₇

MW 398.41

InChIKey URTJMLCOGKHVDK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.7459

PSA 109.36

MR 106.731

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.48891

PM7_Total_Energy_ev -5065.50667

PM7_Electronic_Energy_ev -41099.0151

PM7_Dipole_Debye 6.32286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.449

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 390.43

PM7_COSMO_Volue_cubic_ang 456.92

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 9.449

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -5.2925

PM7_Electronigativity_ev 5.2925

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 3.3694883014555517

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

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)C4CC(C(C(O4)C)O)O)OC

Canonical_SMILES COc1cc2oc(cc(=O)c2c(c1[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)O)c1ccccc1

InChI 1/C22H22O7/c1-11-21(25)14(24)9-17(28-11)20-16(27-2)10-18-19(22(20)26)13(23)8-15(29-18)12-6-4-3-5-7-12/h3-8,10-11,14,17,21,24-26H,9H2,1-2H3

InChI_3D 1S/C22H22O7/c1-11-21(25)14(24)9-17(28-11)20-16(27-2)10-18-19(22(20)26)13(23)8-15(29-18)12-6-4-3-5-7-12/h3-8,10-11,14,17,21,24-26H,9H2,1-2H3/t11-,14-,17-,21-/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,4,5,13,16,6,20,7,15,18,14,11,17,10,8,9,19,12,23,27,28,26,29,25,24/E:(4,5)(6,7)/rA:51cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;;s9s16;s16;s18;s19;s20;;d15;s10s14;s17s20;s12;s18;s19;s11s22;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;/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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.2165,-1.2691,0;-.8653,-.5013,0;-.5581,-2.209,0;-1.5418,-2.3888,0;-2.1906,-1.621,0;-3.0603,-1.1274,0;-.8705,2.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8556,-.6733,0;.8671,-2.2478,0;-.5504,-3.9589,0;-3.0535,-3.2705,0;-.8675,1.5031,0;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;3.9084,-.2548,0;.2168,-1.5184,0;.1039,-.8853,0;-1.0361,-.0313,0;-.0655,-2.2946,0;-1.3683,-2.8578,0;-2.5099,-2.0058,0;-2.8134,-.6926,0;-3.3071,-1.5622,0;-3.4951,-.8806,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;1.3,-2.498,0;-.1163,-4.2071,0;-3.0513,-3.7705,0;

Duplicates ChEBI178235_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178235_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178235_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178235_s0.sdf

Formula	C₂₂H₂₂O₇
MW	398.41
InChIKey	URTJMLCOGKHVDK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.7459
PSA	109.36
MR	106.731
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.48891
PM7_Total_Energy_ev	-5065.50667
PM7_Electronic_Energy_ev	-41099.0151
PM7_Dipole_Debye	6.32286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.449
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	390.43
PM7_COSMO_Volue_cubic_ang	456.92
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	9.449
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-5.2925
PM7_Electronigativity_ev	5.2925
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	3.3694883014555517
OPENEYE_Name	6-[(2~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]-5-hydroxy-7-methoxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)C4CC(C(C(O4)C)O)O)OC
Canonical_SMILES	COc1cc2oc(cc(=O)c2c(c1[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)O)c1ccccc1
InChI	1/C22H22O7/c1-11-21(25)14(24)9-17(28-11)20-16(27-2)10-18-19(22(20)26)13(23)8-15(29-18)12-6-4-3-5-7-12/h3-8,10-11,14,17,21,24-26H,9H2,1-2H3
InChI_3D	1S/C22H22O7/c1-11-21(25)14(24)9-17(28-11)20-16(27-2)10-18-19(22(20)26)13(23)8-15(29-18)12-6-4-3-5-7-12/h3-8,10-11,14,17,21,24-26H,9H2,1-2H3/t11-,14-,17-,21-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,5,13,16,6,20,7,15,18,14,11,17,10,8,9,19,12,23,27,28,26,29,25,24/E:(4,5)(6,7)/rA:51cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;;s9s16;s16;s18;s19;s20;;d15;s10s14;s17s20;s12;s18;s19;s11s22;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;/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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.2165,-1.2691,0;-.8653,-.5013,0;-.5581,-2.209,0;-1.5418,-2.3888,0;-2.1906,-1.621,0;-3.0603,-1.1274,0;-.8705,2.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8556,-.6733,0;.8671,-2.2478,0;-.5504,-3.9589,0;-3.0535,-3.2705,0;-.8675,1.5031,0;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;3.9084,-.2548,0;.2168,-1.5184,0;.1039,-.8853,0;-1.0361,-.0313,0;-.0655,-2.2946,0;-1.3683,-2.8578,0;-2.5099,-2.0058,0;-2.8134,-.6926,0;-3.3071,-1.5622,0;-3.4951,-.8806,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;1.3,-2.498,0;-.1163,-4.2071,0;-3.0513,-3.7705,0;
Duplicates	ChEBI178235_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178235_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178235_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178235_s0.sdf