CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07352 (6784)

Formula C₁₅H₁₀O₅

MW 270.24

InChIKey KZNIFHPLKGYRTM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 2.5768

PSA 90.9

MR 73.989

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.16977

PM7_Total_Energy_ev -3453.46336

PM7_Electronic_Energy_ev -21370.43714

PM7_Dipole_Debye 4.17661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 272.46

PM7_COSMO_Volue_cubic_ang 291.21

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -5.2945

PM7_Electronigativity_ev 5.2945

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 3.2966870810302247

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O

InChI 1/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H

InChI_3D 1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H

AuxInfo 1/0/N:1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,18,19,20,16,17/E:(1,2)(3,4)/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;d15;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates DB07352

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07352.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07352.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07352.sdf

Formula	C₁₅H₁₀O₅
MW	270.24
InChIKey	KZNIFHPLKGYRTM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	2.5768
PSA	90.9
MR	73.989
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.16977
PM7_Total_Energy_ev	-3453.46336
PM7_Electronic_Energy_ev	-21370.43714
PM7_Dipole_Debye	4.17661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	272.46
PM7_COSMO_Volue_cubic_ang	291.21
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-5.2945
PM7_Electronigativity_ev	5.2945
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	3.2966870810302247
OPENEYE_Name	5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O
InChI	1/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
InChI_3D	1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
AuxInfo	1/0/N:1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,18,19,20,16,17/E:(1,2)(3,4)/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;d15;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	DB07352
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07352.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07352.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07352.sdf