CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106562 (6934)

Formula C₁₁H₈O₃

MW 188.18

InChIKey OBGBGHKYJAOXRR-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 2

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 1.5

logP 1.5959

PSA 43.37

MR 50.135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.10843

PM7_Total_Energy_ev -2343.55814

PM7_Electronic_Energy_ev -12662.59151

PM7_Dipole_Debye 2.91108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.076

PM7_LUMO_Energy_ev -1.819

PM7_COSMO_Area_square_ang 205.39

PM7_COSMO_Volue_cubic_ang 213.11

PM7_Electron_Affinity_ev 1.819

PM7_Ionization_Energy_ev 10.076

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -5.9475

PM7_Electronigativity_ev 5.9475

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 4.283971932905414

OPENEYE_Name 2-methoxynaphthalene-1,4-dione

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

Canonical_SMILES COC1=CC(=O)c2c(C1=O)cccc2

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

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

AuxInfo 1/0/N:11,1,2,3,4,7,5,6,8,10,9,12,13,14/rA:22nCCCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;d8;d9;s10s11;s1;s2;s3;s4;s7;s11;s11;s11;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;5.2056,1.0084,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;5.4554,1.4414,0;4.9557,.5753,0;5.6386,.7585,0;

Duplicates CHEMBL106562

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106562.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106562.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106562.sdf

Formula	C₁₁H₈O₃
MW	188.18
InChIKey	OBGBGHKYJAOXRR-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	2
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	1.5
logP	1.5959
PSA	43.37
MR	50.135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.10843
PM7_Total_Energy_ev	-2343.55814
PM7_Electronic_Energy_ev	-12662.59151
PM7_Dipole_Debye	2.91108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.076
PM7_LUMO_Energy_ev	-1.819
PM7_COSMO_Area_square_ang	205.39
PM7_COSMO_Volue_cubic_ang	213.11
PM7_Electron_Affinity_ev	1.819
PM7_Ionization_Energy_ev	10.076
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-5.9475
PM7_Electronigativity_ev	5.9475
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	4.283971932905414
OPENEYE_Name	2-methoxynaphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)OC
Canonical_SMILES	COC1=CC(=O)c2c(C1=O)cccc2
InChI	1/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
InChI_3D	1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
AuxInfo	1/0/N:11,1,2,3,4,7,5,6,8,10,9,12,13,14/rA:22nCCCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;d8;d9;s10s11;s1;s2;s3;s4;s7;s11;s11;s11;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;5.2056,1.0084,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;5.4554,1.4414,0;4.9557,.5753,0;5.6386,.7585,0;
Duplicates	CHEMBL106562
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106562.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106562.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106562.sdf