CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01094 (1280)

Formula C₁₆H₁₄O₆

MW 302.28

InChIKey AIONOLUJZLIMTK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 0.66

logP 2.5185

PSA 96.22

MR 78.0625

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.5569

PM7_Total_Energy_ev -3925.60633

PM7_Electronic_Energy_ev -26191.47435

PM7_Dipole_Debye 2.28438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 304.23

PM7_COSMO_Volue_cubic_ang 329.08

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.8364804326689352

OPENEYE_Name (2~{S})-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one

SMILES c1cc(c(cc1C2CC(=O)c3c(cc(cc3O)O)O2)O)OC

Canonical_SMILES COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O

InChI 1/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3

InChI_3D 1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:16,1,2,3,5,4,14,7,11,10,12,13,9,15,8,6,20,19,21,17,22,18/rA:36cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s13;s7s14;;d13;s8s15;s10;s11;s12;s9s16;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s19;s20;s21;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.2092,5.5297,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8533,4.7648,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.8267,5.2077,0;4.5917,5.8518,0;3.8872,5.9122,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates DB01094

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01094.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01094.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01094.sdf

Formula	C₁₆H₁₄O₆
MW	302.28
InChIKey	AIONOLUJZLIMTK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	0.66
logP	2.5185
PSA	96.22
MR	78.0625
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.5569
PM7_Total_Energy_ev	-3925.60633
PM7_Electronic_Energy_ev	-26191.47435
PM7_Dipole_Debye	2.28438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	304.23
PM7_COSMO_Volue_cubic_ang	329.08
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.8364804326689352
OPENEYE_Name	(2~{S})-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one
SMILES	c1cc(c(cc1C2CC(=O)c3c(cc(cc3O)O)O2)O)OC
Canonical_SMILES	COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
InChI	1/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3
InChI_3D	1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:16,1,2,3,5,4,14,7,11,10,12,13,9,15,8,6,20,19,21,17,22,18/rA:36cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s13;s7s14;;d13;s8s15;s10;s11;s12;s9s16;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s19;s20;s21;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.2092,5.5297,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8533,4.7648,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.8267,5.2077,0;4.5917,5.8518,0;3.8872,5.9122,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	DB01094
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01094.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01094.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01094.sdf