CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00553 (593)

Formula C₁₂H₈O₄

MW 216.19

InChIKey QXKHYNVANLEOEG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.5478

PSA 52.58

MR 58.748

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.24483

PM7_Total_Energy_ev -2760.78653

PM7_Electronic_Energy_ev -15839.90918

PM7_Dipole_Debye 6.20727

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 224.53

PM7_COSMO_Volue_cubic_ang 232.56

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 7.683

PM7_Global_Hardness_ev 3.8415

PM7_Global_Softness_ev 0.2603149811271639

PM7_Chemical_Potential_ev -4.9915

PM7_Electronigativity_ev 4.9915

PM7_Back_Donation_Energy_ev -0.960375

PM7_Electrophilicity_ev 3.242883281270337

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

SMILES c1coc2c1cc3c(c2OC)oc(=O)cc3

Canonical_SMILES COc1c2oc(=O)ccc2cc2c1occ2

InChI 1/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3

InChI_3D 1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3

AuxInfo 1/0/N:12,9,10,1,3,2,5,4,11,6,7,8,13,16,14,15/rA:24nCCCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;s1d2;s2;s4;d5;d6s7;s5;d9;s10;;d11;s3s6;s7s11;s8s12;s1;s2;s3;s9;s10;s12;s12;s12;/rC:4.4354,-.3289,0;2.6096,-.5114,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;1.7428,3.0019,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6093,2.5028,0;4.5875,-.8052,0;2.609,-1.0114,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;1.4932,2.5687,0;1.9923,3.4352,0;1.3095,3.2515,0;

Duplicates DB00553

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00553.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00553.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00553.sdf

Formula	C₁₂H₈O₄
MW	216.19
InChIKey	QXKHYNVANLEOEG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.5478
PSA	52.58
MR	58.748
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.24483
PM7_Total_Energy_ev	-2760.78653
PM7_Electronic_Energy_ev	-15839.90918
PM7_Dipole_Debye	6.20727
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	224.53
PM7_COSMO_Volue_cubic_ang	232.56
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	7.683
PM7_Global_Hardness_ev	3.8415
PM7_Global_Softness_ev	0.2603149811271639
PM7_Chemical_Potential_ev	-4.9915
PM7_Electronigativity_ev	4.9915
PM7_Back_Donation_Energy_ev	-0.960375
PM7_Electrophilicity_ev	3.242883281270337
OPENEYE_Name	9-methoxyfuro[3,2-g]chromen-7-one
SMILES	c1coc2c1cc3c(c2OC)oc(=O)cc3
Canonical_SMILES	COc1c2oc(=O)ccc2cc2c1occ2
InChI	1/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
InChI_3D	1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
AuxInfo	1/0/N:12,9,10,1,3,2,5,4,11,6,7,8,13,16,14,15/rA:24nCCCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;s1d2;s2;s4;d5;d6s7;s5;d9;s10;;d11;s3s6;s7s11;s8s12;s1;s2;s3;s9;s10;s12;s12;s12;/rC:4.4354,-.3289,0;2.6096,-.5114,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;1.7428,3.0019,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6093,2.5028,0;4.5875,-.8052,0;2.609,-1.0114,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;1.4932,2.5687,0;1.9923,3.4352,0;1.3095,3.2515,0;
Duplicates	DB00553
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00553.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00553.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00553.sdf