CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16772 (13106)

Formula C₁₆H₁₂O₇

MW 316.27

InChIKey JGUZGNYPMHHYRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 0.02

logP 2.291

PSA 120.36

MR 82.504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.82786

PM7_Total_Energy_ev -4193.17213

PM7_Electronic_Energy_ev -27937.19851

PM7_Dipole_Debye 3.21384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 308.85

PM7_COSMO_Volue_cubic_ang 333.72

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -5.0535

PM7_Electronigativity_ev 5.0535

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 3.2387903931515534

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC)O)O)O

Canonical_SMILES COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O

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

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

AuxInfo 1/0/N:16,1,2,3,5,4,6,11,9,10,12,8,7,14,15,13,19,20,21,17,22,23,18/rA:35nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;d14;s8s13;s9;s10;s12;s15;s11s16;s1;s2;s3;s4;s5;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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-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;4.3408,-.5059,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;-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;4.3394,-1.0059,0;

Duplicates DB16772

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16772.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16772.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16772.sdf

Formula	C₁₆H₁₂O₇
MW	316.27
InChIKey	JGUZGNYPMHHYRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	0.02
logP	2.291
PSA	120.36
MR	82.504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.82786
PM7_Total_Energy_ev	-4193.17213
PM7_Electronic_Energy_ev	-27937.19851
PM7_Dipole_Debye	3.21384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	308.85
PM7_COSMO_Volue_cubic_ang	333.72
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-5.0535
PM7_Electronigativity_ev	5.0535
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	3.2387903931515534
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC)O)O)O
Canonical_SMILES	COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
InChI	1/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
InChI_3D	1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
AuxInfo	1/0/N:16,1,2,3,5,4,6,11,9,10,12,8,7,14,15,13,19,20,21,17,22,23,18/rA:35nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;d14;s8s13;s9;s10;s12;s15;s11s16;s1;s2;s3;s4;s5;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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-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;4.3408,-.5059,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;-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;4.3394,-1.0059,0;
Duplicates	DB16772
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16772.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16772.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16772.sdf