CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7520 (3361)

Formula C₁₃H₁₂O₃

MW 216.24

InChIKey DMLHPCALHMPJHS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.762

PSA 57.53

MR 63.1545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.97593

PM7_Total_Energy_ev -2644.68091

PM7_Electronic_Energy_ev -16158.55946

PM7_Dipole_Debye 3.10693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.451

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 234.1

PM7_COSMO_Volue_cubic_ang 252.38

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.451

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 2.7549799844034313

OPENEYE_Name 1-(1,8-dihydroxy-3-methyl-2-naphthyl)ethanone

SMILES c1cc2cc(c(c(c2c(c1)O)O)C(=O)C)C

Canonical_SMILES CC(=O)c1c(C)cc2c(c1O)c(O)ccc2

InChI 1/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3

InChI_3D 1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,8,11,5,9,7,6,10,14,15,16/rA:28nCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s4d7;d3s6;d6s7;s7;s8;s11;d11;s9;s10;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s15;s16;/rC:0,1.0057,0;.8679,1.5135,0;;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;3.4748,.0022,0;3.4735,1.0079,0;.8679,-.4978,0;2.6038,-.4989,0;4.3408,-.4979,0;4.3394,1.5081,0;5.2069,.002,0;4.3406,-1.4979,0;.8676,-1.4978,0;2.6037,-1.4989,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;2.5999,2.0124,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;4.9569,.435,0;5.4568,-.431,0;5.6399,.2519,0;1.3005,-1.7479,0;3.0367,-1.749,0;

Duplicates ChEBI7520

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7520.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7520.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7520.sdf

Formula	C₁₃H₁₂O₃
MW	216.24
InChIKey	DMLHPCALHMPJHS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.762
PSA	57.53
MR	63.1545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.97593
PM7_Total_Energy_ev	-2644.68091
PM7_Electronic_Energy_ev	-16158.55946
PM7_Dipole_Debye	3.10693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.451
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	234.1
PM7_COSMO_Volue_cubic_ang	252.38
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.451
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	2.7549799844034313
OPENEYE_Name	1-(1,8-dihydroxy-3-methyl-2-naphthyl)ethanone
SMILES	c1cc2cc(c(c(c2c(c1)O)O)C(=O)C)C
Canonical_SMILES	CC(=O)c1c(C)cc2c(c1O)c(O)ccc2
InChI	1/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3
InChI_3D	1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,8,11,5,9,7,6,10,14,15,16/rA:28nCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s4d7;d3s6;d6s7;s7;s8;s11;d11;s9;s10;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s15;s16;/rC:0,1.0057,0;.8679,1.5135,0;;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;3.4748,.0022,0;3.4735,1.0079,0;.8679,-.4978,0;2.6038,-.4989,0;4.3408,-.4979,0;4.3394,1.5081,0;5.2069,.002,0;4.3406,-1.4979,0;.8676,-1.4978,0;2.6037,-1.4989,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;2.5999,2.0124,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;4.9569,.435,0;5.4568,-.431,0;5.6399,.2519,0;1.3005,-1.7479,0;3.0367,-1.749,0;
Duplicates	ChEBI7520
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7520.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7520.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7520.sdf