CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI543745 (108775)

Formula C₁₈H₁₆O₇

MW 344.32

InChIKey CPCPHNWWTJLXKQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.897

PSA 98.36

MR 91.442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.48832

PM7_Total_Energy_ev -4492.32867

PM7_Electronic_Energy_ev -32106.90142

PM7_Dipole_Debye 4.9934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -1.137

PM7_COSMO_Area_square_ang 341.48

PM7_COSMO_Volue_cubic_ang 377.01

PM7_Electron_Affinity_ev 1.137

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -5.317

PM7_Electronigativity_ev 5.317

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 3.3816374401913873

OPENEYE_Name 5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

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

Canonical_SMILES COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)cc(cc2O)O

InChI 1/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3

InChI_3D 1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,4,3,13,5,10,11,15,14,7,8,9,6,12,21,22,19,23,24,25,20/E:(1,2)(4,5)(15,16)(22,23)/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s5d13;s6s13;;;;d15;s7s14;s10;s11;s8s16;s9s17;s12s18;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:4.9944,2.8749,0;5.8584,1.3703,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;0,1.0057,0;.868,-.4978,0;6.7384,2.876,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.9992,4.8749,0;8.4621,1.8617,0;7.6079,4.374,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;5.8655,4.3755,0;7.5935,1.3663,0;7.6056,3.374,0;4.5616,3.1253,0;5.8565,.8703,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;4.7494,4.4418,0;5.2489,5.3081,0;4.566,5.1247,0;8.2144,2.2961,0;8.7098,1.4274,0;8.8965,2.1094,0;7.1079,4.3751,0;8.1079,4.3728,0;7.6091,4.874,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI543745

mol2_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000543500-0000543749/ChEBI543745.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000543500-0000543749/ChEBI543745.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000543500-0000543749/ChEBI543745.sdf

Formula	C₁₈H₁₆O₇
MW	344.32
InChIKey	CPCPHNWWTJLXKQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.897
PSA	98.36
MR	91.442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.48832
PM7_Total_Energy_ev	-4492.32867
PM7_Electronic_Energy_ev	-32106.90142
PM7_Dipole_Debye	4.9934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-1.137
PM7_COSMO_Area_square_ang	341.48
PM7_COSMO_Volue_cubic_ang	377.01
PM7_Electron_Affinity_ev	1.137
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-5.317
PM7_Electronigativity_ev	5.317
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	3.3816374401913873
OPENEYE_Name	5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILES	c1c(cc(c(c1OC)OC)OC)c2cc(=O)c3c(o2)cc(cc3O)O
Canonical_SMILES	COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)cc(cc2O)O
InChI	1/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3
InChI_3D	1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,4,3,13,5,10,11,15,14,7,8,9,6,12,21,22,19,23,24,25,20/E:(1,2)(4,5)(15,16)(22,23)/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s5d13;s6s13;;;;d15;s7s14;s10;s11;s8s16;s9s17;s12s18;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:4.9944,2.8749,0;5.8584,1.3703,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;0,1.0057,0;.868,-.4978,0;6.7384,2.876,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.9992,4.8749,0;8.4621,1.8617,0;7.6079,4.374,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;5.8655,4.3755,0;7.5935,1.3663,0;7.6056,3.374,0;4.5616,3.1253,0;5.8565,.8703,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;4.7494,4.4418,0;5.2489,5.3081,0;4.566,5.1247,0;8.2144,2.2961,0;8.7098,1.4274,0;8.8965,2.1094,0;7.1079,4.3751,0;8.1079,4.3728,0;7.6091,4.874,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI543745
mol2_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000543500-0000543749/ChEBI543745.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000543500-0000543749/ChEBI543745.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000543500-0000543749/ChEBI543745.sdf