CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17283 (13422)

Formula C₁₆H₁₂O₆

MW 300.27

InChIKey SCZVLDHREVKTSH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 2.5854

PSA 100.13

MR 80.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.26183

PM7_Total_Energy_ev -3898.12045

PM7_Electronic_Energy_ev -25475.95156

PM7_Dipole_Debye 2.81447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 301.2

PM7_COSMO_Volue_cubic_ang 322.36

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 3.2174675615212527

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)O)OC)O

Canonical_SMILES COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O

InChI 1/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3

InChI_3D 1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3

AuxInfo 1/0/N:16,1,2,3,5,4,13,6,11,9,12,15,14,10,8,7,20,19,21,17,22,18/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;d15;s8s14;s9;s11;s12;s10s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/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;7.8206,1.4931,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;6.9475,3.5016,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates DB17283

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17283.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17283.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17283.sdf

Formula	C₁₆H₁₂O₆
MW	300.27
InChIKey	SCZVLDHREVKTSH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	2.5854
PSA	100.13
MR	80.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.26183
PM7_Total_Energy_ev	-3898.12045
PM7_Electronic_Energy_ev	-25475.95156
PM7_Dipole_Debye	2.81447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	301.2
PM7_COSMO_Volue_cubic_ang	322.36
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	3.2174675615212527
OPENEYE_Name	5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O
InChI	1/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
InChI_3D	1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
AuxInfo	1/0/N:16,1,2,3,5,4,13,6,11,9,12,15,14,10,8,7,20,19,21,17,22,18/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;d15;s8s14;s9;s11;s12;s10s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/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;7.8206,1.4931,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;6.9475,3.5016,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	DB17283
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17283.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17283.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17283.sdf