CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178241_s0 (94376)

Formula C₂₂H₂₂O₇

MW 398.41

InChIKey ZSBMVYLMXIISEC-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 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.739

PSA 90.66

MR 107.656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.23081

PM7_Total_Energy_ev -5063.29781

PM7_Electronic_Energy_ev -41170.83844

PM7_Dipole_Debye 4.52435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 399.32

PM7_COSMO_Volue_cubic_ang 461.74

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 3.034741144414169

OPENEYE_Name 7-[[(2~{R})-3,3-dimethyloxiran-2-yl]methoxy]-5-hydroxy-3,8-dimethoxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2c(c(=O)c3c(o2)c(c(cc3O)OCC4C(O4)(C)C)OC)OC

Canonical_SMILES COc1c(OC[C@H]2OC2(C)C)cc(c2c1oc(c1ccccc1)c(c2=O)OC)O

InChI 1/C22H22O7/c1-22(2)15(29-22)11-27-14-10-13(23)16-17(24)21(26-4)18(12-8-6-5-7-9-12)28-20(16)19(14)25-3/h5-10,15,23H,11H2,1-4H3

InChI_3D 1S/C22H22O7/c1-22(2)15(29-22)11-27-14-10-13(23)16-17(24)21(26-4)18(12-8-6-5-7-9-12)28-20(16)19(14)25-3/h5-10,15,23H,11H2,1-4H3/t15-/m1/s1

AuxInfo 1/0/N:18,19,20,21,1,2,3,4,5,6,22,7,10,11,16,8,14,13,12,9,15,17,26,23,27,29,28,24,25/E:(1,2)(6,7)(8,9)/rA:51cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;d6s8;s6;s9d11;s7;s8;d13s14;;s16;s17;s17;;;s16;d14;s9s13;s16s17;s10;s12s20;s11s22;s15s21;s1;s2;s3;s4;s5;s6;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;/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;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5966,.4979,0;-3.2414,1.2623,0;-4.1083,1.7606,0;-2.1195,2.6054,0;.0014,3.0135,0;4.3381,-1.5059,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;-3.5826,.3203,0;.8675,-1.4978,0;.8676,2.5138,0;-.8675,1.5031,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;-2.424,.0286,0;-4.3575,1.3271,0;-3.8592,2.1941,0;-4.5418,2.0098,0;-1.7358,2.2849,0;-2.5033,2.9259,0;-1.799,2.9891,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;-1.4807,.5682,0;-1.9833,1.4328,0;1.3004,-1.748,0;

Duplicates ChEBI178241_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178241_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178241_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178241_s0.sdf

Formula	C₂₂H₂₂O₇
MW	398.41
InChIKey	ZSBMVYLMXIISEC-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	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.739
PSA	90.66
MR	107.656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.23081
PM7_Total_Energy_ev	-5063.29781
PM7_Electronic_Energy_ev	-41170.83844
PM7_Dipole_Debye	4.52435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	399.32
PM7_COSMO_Volue_cubic_ang	461.74
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	3.034741144414169
OPENEYE_Name	7-[[(2~{R})-3,3-dimethyloxiran-2-yl]methoxy]-5-hydroxy-3,8-dimethoxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3c(o2)c(c(cc3O)OCC4C(O4)(C)C)OC)OC
Canonical_SMILES	COc1c(OC[C@H]2OC2(C)C)cc(c2c1oc(c1ccccc1)c(c2=O)OC)O
InChI	1/C22H22O7/c1-22(2)15(29-22)11-27-14-10-13(23)16-17(24)21(26-4)18(12-8-6-5-7-9-12)28-20(16)19(14)25-3/h5-10,15,23H,11H2,1-4H3
InChI_3D	1S/C22H22O7/c1-22(2)15(29-22)11-27-14-10-13(23)16-17(24)21(26-4)18(12-8-6-5-7-9-12)28-20(16)19(14)25-3/h5-10,15,23H,11H2,1-4H3/t15-/m1/s1
AuxInfo	1/0/N:18,19,20,21,1,2,3,4,5,6,22,7,10,11,16,8,14,13,12,9,15,17,26,23,27,29,28,24,25/E:(1,2)(6,7)(8,9)/rA:51cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;d6s8;s6;s9d11;s7;s8;d13s14;;s16;s17;s17;;;s16;d14;s9s13;s16s17;s10;s12s20;s11s22;s15s21;s1;s2;s3;s4;s5;s6;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;/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;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5966,.4979,0;-3.2414,1.2623,0;-4.1083,1.7606,0;-2.1195,2.6054,0;.0014,3.0135,0;4.3381,-1.5059,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;-3.5826,.3203,0;.8675,-1.4978,0;.8676,2.5138,0;-.8675,1.5031,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;-2.424,.0286,0;-4.3575,1.3271,0;-3.8592,2.1941,0;-4.5418,2.0098,0;-1.7358,2.2849,0;-2.5033,2.9259,0;-1.799,2.9891,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;-1.4807,.5682,0;-1.9833,1.4328,0;1.3004,-1.748,0;
Duplicates	ChEBI178241_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178241_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178241_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178241_s0.sdf