CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04571 (4875)

Formula C₁₄H₁₂O₃

MW 228.25

InChIKey FMHHVULEAZTJMA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.4644

PSA 43.35

MR 67.154

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.84861

PM7_Total_Energy_ev -2766.73134

PM7_Electronic_Energy_ev -17201.13297

PM7_Dipole_Debye 6.39203

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 250.86

PM7_COSMO_Volue_cubic_ang 263.96

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 3.0872656269770973

OPENEYE_Name 2,5,9-trimethylfuro[3,2-g]chromen-7-one

SMILES c1c2cc(oc2c(c3c1c(cc(=O)o3)C)C)C

Canonical_SMILES Cc1cc2c(o1)c(C)c1c(c2)c(C)cc(=O)o1

InChI 1/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3

InChI_3D 1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3

AuxInfo 1/0/N:14,13,12,9,2,1,10,8,5,3,4,11,6,7,15,16,17/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1s2;s1;;s3d5;d4s5;d2;;s4d9;s9;s5;s8;s10;d11;s6s8;s7s11;s1;s2;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:2.6096,-.5114,0;4.4354,-.3289,0;3.4778,-.0124,0;1.7424,-.0104,0;2.6103,1.5028,0;3.483,.9962,0;1.7427,.9968,0;5.0324,.4839,0;;.8635,-.5044,0;.005,1.0056,0;2.6093,2.5028,0;6.0324,.4788,0;.8552,-1.5044,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.609,-1.0114,0;4.5875,-.8052,0;-.4343,-.2478,0;2.1093,2.5023,0;3.1093,2.5033,0;2.6088,3.0028,0;6.0349,.9788,0;6.0298,-.0212,0;6.5324,.4762,0;1.3552,-1.5085,0;.851,-2.0043,0;.3552,-1.5002,0;

Duplicates DB04571

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04571.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04571.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04571.sdf

Formula	C₁₄H₁₂O₃
MW	228.25
InChIKey	FMHHVULEAZTJMA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.4644
PSA	43.35
MR	67.154
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.84861
PM7_Total_Energy_ev	-2766.73134
PM7_Electronic_Energy_ev	-17201.13297
PM7_Dipole_Debye	6.39203
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	250.86
PM7_COSMO_Volue_cubic_ang	263.96
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	3.0872656269770973
OPENEYE_Name	2,5,9-trimethylfuro[3,2-g]chromen-7-one
SMILES	c1c2cc(oc2c(c3c1c(cc(=O)o3)C)C)C
Canonical_SMILES	Cc1cc2c(o1)c(C)c1c(c2)c(C)cc(=O)o1
InChI	1/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3
InChI_3D	1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3
AuxInfo	1/0/N:14,13,12,9,2,1,10,8,5,3,4,11,6,7,15,16,17/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1s2;s1;;s3d5;d4s5;d2;;s4d9;s9;s5;s8;s10;d11;s6s8;s7s11;s1;s2;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:2.6096,-.5114,0;4.4354,-.3289,0;3.4778,-.0124,0;1.7424,-.0104,0;2.6103,1.5028,0;3.483,.9962,0;1.7427,.9968,0;5.0324,.4839,0;;.8635,-.5044,0;.005,1.0056,0;2.6093,2.5028,0;6.0324,.4788,0;.8552,-1.5044,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.609,-1.0114,0;4.5875,-.8052,0;-.4343,-.2478,0;2.1093,2.5023,0;3.1093,2.5033,0;2.6088,3.0028,0;6.0349,.9788,0;6.0298,-.0212,0;6.5324,.4762,0;1.3552,-1.5085,0;.851,-2.0043,0;.3552,-1.5002,0;
Duplicates	DB04571
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04571.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04571.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04571.sdf