CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01645 (1886)

Formula C₁₅H₁₀O₅

MW 270.24

InChIKey TZBJGXHYKVUXJN-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 0.89

logP 2.5768

PSA 90.9

MR 73.989

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.43613

PM7_Total_Energy_ev -3453.38139

PM7_Electronic_Energy_ev -21485.41244

PM7_Dipole_Debye 1.82055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 269.48

PM7_COSMO_Volue_cubic_ang 290.26

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 8.263

PM7_Global_Hardness_ev 4.1315

PM7_Global_Softness_ev 0.2420428415829602

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -1.032875

PM7_Electrophilicity_ev 3.049180715236597

OPENEYE_Name 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O

Canonical_SMILES Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O

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

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

AuxInfo 1/0/N:1,2,3,4,6,5,13,7,10,11,14,12,9,8,15,18,19,20,16,17/E:(1,2)(3,4)/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;d15;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;7.3775,-1.7692,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates DB01645

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01645.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01645.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01645.sdf

Formula	C₁₅H₁₀O₅
MW	270.24
InChIKey	TZBJGXHYKVUXJN-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	0.89
logP	2.5768
PSA	90.9
MR	73.989
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.43613
PM7_Total_Energy_ev	-3453.38139
PM7_Electronic_Energy_ev	-21485.41244
PM7_Dipole_Debye	1.82055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	269.48
PM7_COSMO_Volue_cubic_ang	290.26
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	8.263
PM7_Global_Hardness_ev	4.1315
PM7_Global_Softness_ev	0.2420428415829602
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-1.032875
PM7_Electrophilicity_ev	3.049180715236597
OPENEYE_Name	5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O
InChI	1/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
InChI_3D	1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
AuxInfo	1/0/N:1,2,3,4,6,5,13,7,10,11,14,12,9,8,15,18,19,20,16,17/E:(1,2)(3,4)/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;d15;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;7.3775,-1.7692,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	DB01645
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01645.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01645.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01645.sdf