CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03467 (3746)

Formula C₁₅H₁₂O₅

MW 272.26

InChIKey FTVWIRXFELQLPI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 0.58

logP 2.5099

PSA 86.99

MR 71.5705

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.32631

PM7_Total_Energy_ev -3480.93871

PM7_Electronic_Energy_ev -22196.73303

PM7_Dipole_Debye 2.28474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 275.73

PM7_COSMO_Volue_cubic_ang 298.06

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -5.1365

PM7_Electronigativity_ev 5.1365

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 2.9855869921919203

OPENEYE_Name (2~{S})-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(cc(cc3O)O)O2)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O

InChI 1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2

InChI_3D 1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,5,14,8,10,11,12,13,15,9,7,18,19,20,16,17/E:(1,2)(3,4)/rA:32cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;d13;s9s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s18;s19;s20;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;.8675,-1.4978,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;4.5388,5.1521,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates DB03467

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03467.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03467.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03467.sdf

Formula	C₁₅H₁₂O₅
MW	272.26
InChIKey	FTVWIRXFELQLPI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	0.58
logP	2.5099
PSA	86.99
MR	71.5705
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.32631
PM7_Total_Energy_ev	-3480.93871
PM7_Electronic_Energy_ev	-22196.73303
PM7_Dipole_Debye	2.28474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	275.73
PM7_COSMO_Volue_cubic_ang	298.06
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-5.1365
PM7_Electronigativity_ev	5.1365
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	2.9855869921919203
OPENEYE_Name	(2~{S})-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(cc(cc3O)O)O2)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
InChI	1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
InChI_3D	1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,5,14,8,10,11,12,13,15,9,7,18,19,20,16,17/E:(1,2)(3,4)/rA:32cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;d13;s9s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s18;s19;s20;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;.8675,-1.4978,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;4.5388,5.1521,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	DB03467
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03467.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03467.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03467.sdf