CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178244 (94379)

Formula C₂₂H₂₂O₇

MW 398.41

InChIKey FGQYLXHJJYBZGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 4.1027

PSA 109.36

MR 110.693

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.31754

PM7_Total_Energy_ev -5065.16143

PM7_Electronic_Energy_ev -41559.832

PM7_Dipole_Debye 5.8071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 389.36

PM7_COSMO_Volue_cubic_ang 461.5

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 3.138834874053853

OPENEYE_Name 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-8-(3-methylbut-2-enyl)chromen-4-one

SMILES c1c(cc(c(c1OC)O)OC)c2cc(=O)c3c(o2)c(c(cc3O)O)CC=C(C)C

Canonical_SMILES COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O

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

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

AuxInfo 1/0/N:18,19,20,21,16,22,1,2,3,13,17,4,6,11,10,15,14,8,9,5,12,7,26,25,23,27,28,29,24/E:(1,2)(3,4)(7,8)(18,19)(27,28)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;;d5s6;s1;d2;d3s5;s3d6;d8s9;;s4d13;s5s13;;d16;s17;s17;;;s6s16;d15;s7s14;s10;s11;s12;s8s20;s9s21;s1;s2;s3;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;/rC:4.9944,2.8749,0;5.8584,1.3703,0;;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;.868,-.4978,0;0,1.0057,0;6.7384,2.876,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8673,3.5138,0;1.7331,4.0141,0;1.7328,5.0141,0;2.5993,3.5144,0;4.9992,4.8749,0;7.5882,.3663,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;7.6056,3.374,0;5.8655,4.3755,0;7.5935,1.3663,0;4.5616,3.1253,0;5.8565,.8703,0;-.4327,-.2506,0;3.9084,-.2548,0;.4342,3.7636,0;1.2328,5.0139,0;2.2328,5.0143,0;1.7326,5.5141,0;2.8492,3.9475,0;2.3495,3.0813,0;3.0324,3.2646,0;4.7494,4.4418,0;5.2489,5.3081,0;4.566,5.1247,0;7.0882,.369,0;8.0882,.3637,0;7.5855,-.1337,0;.3676,2.5136,0;1.3676,2.514,0;1.3004,-1.748,0;-1.2998,1.2518,0;7.6067,3.874,0;

Duplicates ChEBI178244

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178244.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178244.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178244.sdf

Formula	C₂₂H₂₂O₇
MW	398.41
InChIKey	FGQYLXHJJYBZGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	4.1027
PSA	109.36
MR	110.693
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.31754
PM7_Total_Energy_ev	-5065.16143
PM7_Electronic_Energy_ev	-41559.832
PM7_Dipole_Debye	5.8071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	389.36
PM7_COSMO_Volue_cubic_ang	461.5
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	3.138834874053853
OPENEYE_Name	5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-8-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1c(cc(c(c1OC)O)OC)c2cc(=O)c3c(o2)c(c(cc3O)O)CC=C(C)C
Canonical_SMILES	COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O
InChI	1/C22H22O7/c1-11(2)5-6-13-14(23)9-15(24)20-16(25)10-17(29-22(13)20)12-7-18(27-3)21(26)19(8-12)28-4/h5,7-10,23-24,26H,6H2,1-4H3
InChI_3D	1S/C22H22O7/c1-11(2)5-6-13-14(23)9-15(24)20-16(25)10-17(29-22(13)20)12-7-18(27-3)21(26)19(8-12)28-4/h5,7-10,23-24,26H,6H2,1-4H3
AuxInfo	1/0/N:18,19,20,21,16,22,1,2,3,13,17,4,6,11,10,15,14,8,9,5,12,7,26,25,23,27,28,29,24/E:(1,2)(3,4)(7,8)(18,19)(27,28)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;;d5s6;s1;d2;d3s5;s3d6;d8s9;;s4d13;s5s13;;d16;s17;s17;;;s6s16;d15;s7s14;s10;s11;s12;s8s20;s9s21;s1;s2;s3;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;/rC:4.9944,2.8749,0;5.8584,1.3703,0;;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;.868,-.4978,0;0,1.0057,0;6.7384,2.876,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8673,3.5138,0;1.7331,4.0141,0;1.7328,5.0141,0;2.5993,3.5144,0;4.9992,4.8749,0;7.5882,.3663,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;7.6056,3.374,0;5.8655,4.3755,0;7.5935,1.3663,0;4.5616,3.1253,0;5.8565,.8703,0;-.4327,-.2506,0;3.9084,-.2548,0;.4342,3.7636,0;1.2328,5.0139,0;2.2328,5.0143,0;1.7326,5.5141,0;2.8492,3.9475,0;2.3495,3.0813,0;3.0324,3.2646,0;4.7494,4.4418,0;5.2489,5.3081,0;4.566,5.1247,0;7.0882,.369,0;8.0882,.3637,0;7.5855,-.1337,0;.3676,2.5136,0;1.3676,2.514,0;1.3004,-1.748,0;-1.2998,1.2518,0;7.6067,3.874,0;
Duplicates	ChEBI178244
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178244.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178244.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178244.sdf