CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16886 (13186)

Formula C₁₈H₁₂O₃

MW 276.29

InChIKey AIGAZQPHXLWMOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 4.0956

PSA 47.28

MR 80.243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.69347

PM7_Total_Energy_ev -3257.08454

PM7_Electronic_Energy_ev -22329.08932

PM7_Dipole_Debye 5.46584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -1.836

PM7_COSMO_Area_square_ang 282.16

PM7_COSMO_Volue_cubic_ang 313.64

PM7_Electron_Affinity_ev 1.836

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 7.036

PM7_Global_Hardness_ev 3.518

PM7_Global_Softness_ev 0.28425241614553726

PM7_Chemical_Potential_ev -5.354

PM7_Electronigativity_ev 5.354

PM7_Back_Donation_Energy_ev -0.8795

PM7_Electrophilicity_ev 4.0740926662876635

OPENEYE_Name 1,6-dimethylnaphtho[1,2-g]benzofuran-10,11-dione

SMILES c1cc2c(ccc-3c2C(=O)C(=O)c4c3occ4C)c(c1)C

Canonical_SMILES Cc1coc2c1C(=O)C(=O)c1c2ccc2c1cccc2C

InChI 1/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3

InChI_3D 1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3

AuxInfo 1/0/N:17,18,1,5,2,3,4,6,12,13,8,7,9,11,10,16,15,14,20,19,21/rA:33nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d7;s4;s7d9;;d5s8;d6s11;s9d11;s10;s11s15;s12;s13;d15;d16;s6s14;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;/rC:0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;;6.0928,2.5162,0;1.7358,1.0056,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;.8679,-.4977,0;5.2187,3.0279,0;4.3477,1.5084,0;2.5967,2.5196,0;3.4743,3.0237,0;.8676,-1.4977,0;5.2185,4.0279,0;1.7301,3.0186,0;3.4755,4.0237,0;6.0915,1.5061,0;-.4337,1.2543,0;.8679,2.0135,0;2.6036,-.9989,0;3.9075,-.2483,0;-.4326,-.2506,0;6.5267,2.7646,0;1.3676,-1.4979,0;.3676,-1.4975,0;.8674,-1.9977,0;4.7185,4.0278,0;5.7185,4.028,0;5.2185,4.5279,0;

Duplicates DB16886

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16886.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16886.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16886.sdf

Formula	C₁₈H₁₂O₃
MW	276.29
InChIKey	AIGAZQPHXLWMOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	4.0956
PSA	47.28
MR	80.243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.69347
PM7_Total_Energy_ev	-3257.08454
PM7_Electronic_Energy_ev	-22329.08932
PM7_Dipole_Debye	5.46584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-1.836
PM7_COSMO_Area_square_ang	282.16
PM7_COSMO_Volue_cubic_ang	313.64
PM7_Electron_Affinity_ev	1.836
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	7.036
PM7_Global_Hardness_ev	3.518
PM7_Global_Softness_ev	0.28425241614553726
PM7_Chemical_Potential_ev	-5.354
PM7_Electronigativity_ev	5.354
PM7_Back_Donation_Energy_ev	-0.8795
PM7_Electrophilicity_ev	4.0740926662876635
OPENEYE_Name	1,6-dimethylnaphtho[1,2-g]benzofuran-10,11-dione
SMILES	c1cc2c(ccc-3c2C(=O)C(=O)c4c3occ4C)c(c1)C
Canonical_SMILES	Cc1coc2c1C(=O)C(=O)c1c2ccc2c1cccc2C
InChI	1/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3
InChI_3D	1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3
AuxInfo	1/0/N:17,18,1,5,2,3,4,6,12,13,8,7,9,11,10,16,15,14,20,19,21/rA:33nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d7;s4;s7d9;;d5s8;d6s11;s9d11;s10;s11s15;s12;s13;d15;d16;s6s14;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;/rC:0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;;6.0928,2.5162,0;1.7358,1.0056,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;.8679,-.4977,0;5.2187,3.0279,0;4.3477,1.5084,0;2.5967,2.5196,0;3.4743,3.0237,0;.8676,-1.4977,0;5.2185,4.0279,0;1.7301,3.0186,0;3.4755,4.0237,0;6.0915,1.5061,0;-.4337,1.2543,0;.8679,2.0135,0;2.6036,-.9989,0;3.9075,-.2483,0;-.4326,-.2506,0;6.5267,2.7646,0;1.3676,-1.4979,0;.3676,-1.4975,0;.8674,-1.9977,0;4.7185,4.0278,0;5.7185,4.028,0;5.2185,4.5279,0;
Duplicates	DB16886
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16886.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16886.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16886.sdf