CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07669 (7151)

Formula C₁₂H₁₀O₂

MW 186.21

InChIKey LGFDNUSAWCHVJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.402

PSA 34.14

MR 53.857

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.42975

PM7_Total_Energy_ev -2199.01912

PM7_Electronic_Energy_ev -12529.70398

PM7_Dipole_Debye 0.40337

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.256

PM7_LUMO_Energy_ev -1.643

PM7_COSMO_Area_square_ang 210.62

PM7_COSMO_Volue_cubic_ang 220.67

PM7_Electron_Affinity_ev 1.643

PM7_Ionization_Energy_ev 10.256

PM7_Energy_Gap_ev 8.613

PM7_Global_Hardness_ev 4.3065

PM7_Global_Softness_ev 0.2322071287588529

PM7_Chemical_Potential_ev -5.9495

PM7_Electronigativity_ev 5.9495

PM7_Back_Donation_Energy_ev -1.076625

PM7_Electrophilicity_ev 4.109665650760478

OPENEYE_Name 2,3-dimethylnaphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)C)C

Canonical_SMILES O=C1C(=C(C)C(=O)c2c1cccc2)C

InChI 1/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3

InChI_3D 1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3

AuxInfo 1/0/N:11,12,1,2,3,4,9,10,5,6,7,8,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;s9;s10;d7;d8;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;

Duplicates DB07669

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07669.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07669.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07669.sdf

Formula	C₁₂H₁₀O₂
MW	186.21
InChIKey	LGFDNUSAWCHVJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.402
PSA	34.14
MR	53.857
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.42975
PM7_Total_Energy_ev	-2199.01912
PM7_Electronic_Energy_ev	-12529.70398
PM7_Dipole_Debye	0.40337
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.256
PM7_LUMO_Energy_ev	-1.643
PM7_COSMO_Area_square_ang	210.62
PM7_COSMO_Volue_cubic_ang	220.67
PM7_Electron_Affinity_ev	1.643
PM7_Ionization_Energy_ev	10.256
PM7_Energy_Gap_ev	8.613
PM7_Global_Hardness_ev	4.3065
PM7_Global_Softness_ev	0.2322071287588529
PM7_Chemical_Potential_ev	-5.9495
PM7_Electronigativity_ev	5.9495
PM7_Back_Donation_Energy_ev	-1.076625
PM7_Electrophilicity_ev	4.109665650760478
OPENEYE_Name	2,3-dimethylnaphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)C)C
Canonical_SMILES	O=C1C(=C(C)C(=O)c2c1cccc2)C
InChI	1/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3
InChI_3D	1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3
AuxInfo	1/0/N:11,12,1,2,3,4,9,10,5,6,7,8,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;s9;s10;d7;d8;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;
Duplicates	DB07669
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07669.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07669.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07669.sdf