CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106915 (7336)

Formula C₁₂H₁₀O₃

MW 202.21

InChIKey BEAVRSYUHUFSJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

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 1.8

logP 1.9043

PSA 43.37

MR 55.101

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.10943

PM7_Total_Energy_ev -2493.72403

PM7_Electronic_Energy_ev -14199.82074

PM7_Dipole_Debye 3.57629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.014

PM7_LUMO_Energy_ev -1.741

PM7_COSMO_Area_square_ang 224.03

PM7_COSMO_Volue_cubic_ang 233.98

PM7_Electron_Affinity_ev 1.741

PM7_Ionization_Energy_ev 10.014

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -5.8775

PM7_Electronigativity_ev 5.8775

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 4.175632328055119

OPENEYE_Name 2-methoxy-7-methyl-naphthalene-1,4-dione

SMILES c1cc(cc2c1C(=O)C=C(C2=O)OC)C

Canonical_SMILES COC1=CC(=O)c2c(C1=O)cc(cc2)C

InChI 1/C12H10O3/c1-7-3-4-8-9(5-7)12(14)11(15-2)6-10(8)13/h3-6H,1-2H3

InChI_3D 1S/C12H10O3/c1-7-3-4-8-9(5-7)12(14)11(15-2)6-10(8)13/h3-6H,1-2H3

AuxInfo 1/0/N:11,12,2,1,3,7,6,4,5,8,10,9,13,14,15/rA:25nCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4s7;s5;d7s9;s6;;d8;d9;s10s12;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;-.8675,1.5032,0;5.2056,1.0084,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.9078,-.2479,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.3012,1.7519,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;

Duplicates CHEMBL106915

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106915.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106915.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106915.sdf

Formula	C₁₂H₁₀O₃
MW	202.21
InChIKey	BEAVRSYUHUFSJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
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	1.8
logP	1.9043
PSA	43.37
MR	55.101
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.10943
PM7_Total_Energy_ev	-2493.72403
PM7_Electronic_Energy_ev	-14199.82074
PM7_Dipole_Debye	3.57629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.014
PM7_LUMO_Energy_ev	-1.741
PM7_COSMO_Area_square_ang	224.03
PM7_COSMO_Volue_cubic_ang	233.98
PM7_Electron_Affinity_ev	1.741
PM7_Ionization_Energy_ev	10.014
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-5.8775
PM7_Electronigativity_ev	5.8775
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	4.175632328055119
OPENEYE_Name	2-methoxy-7-methyl-naphthalene-1,4-dione
SMILES	c1cc(cc2c1C(=O)C=C(C2=O)OC)C
Canonical_SMILES	COC1=CC(=O)c2c(C1=O)cc(cc2)C
InChI	1/C12H10O3/c1-7-3-4-8-9(5-7)12(14)11(15-2)6-10(8)13/h3-6H,1-2H3
InChI_3D	1S/C12H10O3/c1-7-3-4-8-9(5-7)12(14)11(15-2)6-10(8)13/h3-6H,1-2H3
AuxInfo	1/0/N:11,12,2,1,3,7,6,4,5,8,10,9,13,14,15/rA:25nCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4s7;s5;d7s9;s6;;d8;d9;s10s12;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;-.8675,1.5032,0;5.2056,1.0084,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.9078,-.2479,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.3012,1.7519,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;
Duplicates	CHEMBL106915
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106915.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106915.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106915.sdf