CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12155 (9896)

Formula C₁₄H₈O₄

MW 240.21

InChIKey DPHUWDIXHNQOSY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.2576

PSA 64.35

MR 62.2095

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.59035

PM7_Total_Energy_ev -3007.02502

PM7_Electronic_Energy_ev -17858.15444

PM7_Dipole_Debye 3.77149

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.375

PM7_LUMO_Energy_ev -2.123

PM7_COSMO_Area_square_ang 248.84

PM7_COSMO_Volue_cubic_ang 262.77

PM7_Electron_Affinity_ev 2.123

PM7_Ionization_Energy_ev 10.375

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -6.249

PM7_Electronigativity_ev 6.249

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 4.7321862578768785

OPENEYE_Name 2-acetylbenzo[f]benzofuran-4,9-dione

SMILES c1ccc2c(c1)C(=O)c3cc(oc3C2=O)C(=O)C

Canonical_SMILES CC(=O)c1cc2c(o1)C(=O)c1c(C2=O)cccc1

InChI 1/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3

InChI_3D 1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3

AuxInfo 1/0/N:14,1,2,3,4,5,13,6,7,8,10,11,12,9,17,15,16,18/rA:26nCCCCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d8;d5;s6s8;s7s9;s10;s13;d11;d12;d13;s9s10;s1;s2;s3;s4;s5;s14;s14;s14;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;4.4389,-.3208,0;1.744,-.0048,0;1.7499,1.0008,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;6.0282,.4882,0;6.5276,-.3782,0;2.6004,-1.5099,0;2.6233,2.5014,0;6.5288,1.3538,0;4.4402,1.2993,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;4.593,-.7964,0;6.0944,-.6279,0;6.9608,-.1285,0;6.7773,-.8114,0;

Duplicates DB12155

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12155.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12155.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12155.sdf

Formula	C₁₄H₈O₄
MW	240.21
InChIKey	DPHUWDIXHNQOSY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.2576
PSA	64.35
MR	62.2095
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.59035
PM7_Total_Energy_ev	-3007.02502
PM7_Electronic_Energy_ev	-17858.15444
PM7_Dipole_Debye	3.77149
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.375
PM7_LUMO_Energy_ev	-2.123
PM7_COSMO_Area_square_ang	248.84
PM7_COSMO_Volue_cubic_ang	262.77
PM7_Electron_Affinity_ev	2.123
PM7_Ionization_Energy_ev	10.375
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-6.249
PM7_Electronigativity_ev	6.249
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	4.7321862578768785
OPENEYE_Name	2-acetylbenzo[f]benzofuran-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3cc(oc3C2=O)C(=O)C
Canonical_SMILES	CC(=O)c1cc2c(o1)C(=O)c1c(C2=O)cccc1
InChI	1/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3
InChI_3D	1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,13,6,7,8,10,11,12,9,17,15,16,18/rA:26nCCCCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d8;d5;s6s8;s7s9;s10;s13;d11;d12;d13;s9s10;s1;s2;s3;s4;s5;s14;s14;s14;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;4.4389,-.3208,0;1.744,-.0048,0;1.7499,1.0008,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;6.0282,.4882,0;6.5276,-.3782,0;2.6004,-1.5099,0;2.6233,2.5014,0;6.5288,1.3538,0;4.4402,1.2993,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;4.593,-.7964,0;6.0944,-.6279,0;6.9608,-.1285,0;6.7773,-.8114,0;
Duplicates	DB12155
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12155.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12155.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12155.sdf