CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7947 (3557)

Formula C₁₆H₁₂O₇

MW 316.27

InChIKey QWUHUBDKQQPMQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 2.291

PSA 120.36

MR 82.504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.98499

PM7_Total_Energy_ev -4192.97389

PM7_Electronic_Energy_ev -27739.89086

PM7_Dipole_Debye 4.63068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -1.177

PM7_COSMO_Area_square_ang 309.13

PM7_COSMO_Volue_cubic_ang 333.82

PM7_Electron_Affinity_ev 1.177

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 3.2744372309899568

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)O)OC)O)O

Canonical_SMILES COc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(c(c1)O)O

InChI 1/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3

InChI_3D 1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3

AuxInfo 1/0/N:16,1,2,3,13,4,5,8,9,15,14,7,10,6,12,11,19,20,17,22,21,23,18/rA:35nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;;s5d13;s6s13;;d15;s7s14;s8;s9;s11;s12;s10s16;s1;s2;s3;s4;s13;s16;s16;s16;s19;s20;s21;s22;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8653,-.5013,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-.8646,-1.0013,0;

Duplicates ChEBI7947

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7947.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7947.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7947.sdf

Formula	C₁₆H₁₂O₇
MW	316.27
InChIKey	QWUHUBDKQQPMQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	2.291
PSA	120.36
MR	82.504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.98499
PM7_Total_Energy_ev	-4192.97389
PM7_Electronic_Energy_ev	-27739.89086
PM7_Dipole_Debye	4.63068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-1.177
PM7_COSMO_Area_square_ang	309.13
PM7_COSMO_Volue_cubic_ang	333.82
PM7_Electron_Affinity_ev	1.177
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	3.2744372309899568
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)O)OC)O)O
Canonical_SMILES	COc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(c(c1)O)O
InChI	1/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
InChI_3D	1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
AuxInfo	1/0/N:16,1,2,3,13,4,5,8,9,15,14,7,10,6,12,11,19,20,17,22,21,23,18/rA:35nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;;s5d13;s6s13;;d15;s7s14;s8;s9;s11;s12;s10s16;s1;s2;s3;s4;s13;s16;s16;s16;s19;s20;s21;s22;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8653,-.5013,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-.8646,-1.0013,0;
Duplicates	ChEBI7947
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7947.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7947.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7947.sdf