CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17048 (13301)

Formula C₁₁H₈O₃

MW 188.18

InChIKey VCMMXZQDRFWYSE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.7175

PSA 54.37

MR 51.073

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.99393

PM7_Total_Energy_ev -2344.47836

PM7_Electronic_Energy_ev -12752.9877

PM7_Dipole_Debye 1.58187

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.719

PM7_LUMO_Energy_ev -1.979

PM7_COSMO_Area_square_ang 201.34

PM7_COSMO_Volue_cubic_ang 208.87

PM7_Electron_Affinity_ev 1.979

PM7_Ionization_Energy_ev 9.719

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -5.849

PM7_Electronigativity_ev 5.849

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 4.420000129198966

OPENEYE_Name 5-hydroxy-2-methyl-naphthalene-1,4-dione

SMILES c1cc2c(c(c1)O)C(=O)C=C(C2=O)C

Canonical_SMILES CC1=CC(=O)c2c(C1=O)cccc2O

InChI 1/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3

InChI_3D 1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3

AuxInfo 1/0/N:11,1,2,3,7,10,4,6,9,5,8,14,13,12/rA:22nCCCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s5s7;d7s8;s10;d8;d9;s6;s1;s2;s3;s7;s11;s11;s11;s14;/rC:0,1.0057,0;.8679,1.5135,0;;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3394,1.5081,0;2.5985,2.5124,0;2.6037,-1.4989,0;.8676,-1.4978,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;3.9078,-.2479,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;1.3005,-1.7479,0;

Duplicates DB17048

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17048.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17048.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17048.sdf

Formula	C₁₁H₈O₃
MW	188.18
InChIKey	VCMMXZQDRFWYSE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.7175
PSA	54.37
MR	51.073
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.99393
PM7_Total_Energy_ev	-2344.47836
PM7_Electronic_Energy_ev	-12752.9877
PM7_Dipole_Debye	1.58187
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.719
PM7_LUMO_Energy_ev	-1.979
PM7_COSMO_Area_square_ang	201.34
PM7_COSMO_Volue_cubic_ang	208.87
PM7_Electron_Affinity_ev	1.979
PM7_Ionization_Energy_ev	9.719
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-5.849
PM7_Electronigativity_ev	5.849
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	4.420000129198966
OPENEYE_Name	5-hydroxy-2-methyl-naphthalene-1,4-dione
SMILES	c1cc2c(c(c1)O)C(=O)C=C(C2=O)C
Canonical_SMILES	CC1=CC(=O)c2c(C1=O)cccc2O
InChI	1/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
InChI_3D	1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
AuxInfo	1/0/N:11,1,2,3,7,10,4,6,9,5,8,14,13,12/rA:22nCCCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s5s7;d7s8;s10;d8;d9;s6;s1;s2;s3;s7;s11;s11;s11;s14;/rC:0,1.0057,0;.8679,1.5135,0;;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3394,1.5081,0;2.5985,2.5124,0;2.6037,-1.4989,0;.8676,-1.4978,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;3.9078,-.2479,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;1.3005,-1.7479,0;
Duplicates	DB17048
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17048.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17048.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17048.sdf