CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192623 (106183)

Formula C₁₅H₁₂O₃

MW 240.26

InChIKey KTVCHUWSDHYTMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 3.0665

PSA 35.53

MR 70.2965

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.1311

PM7_Total_Energy_ev -2889.11222

PM7_Electronic_Energy_ev -18471.66839

PM7_Dipole_Debye 6.90975

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 255.35

PM7_COSMO_Volue_cubic_ang 275.59

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 3.3426627906976742

OPENEYE_Name 4,7-dimethoxyphenalen-1-one

SMILES c1cc(c2c3c1c(ccc3C(=O)C=C2)OC)OC

Canonical_SMILES COc1ccc2c3c1C=CC(=O)c3ccc2OC

InChI 1/C15H12O3/c1-17-13-7-4-9-12(16)6-3-10-14(18-2)8-5-11(13)15(9)10/h3-8H,1-2H3

InChI_3D 1S/C15H12O3/c1-17-13-7-4-9-12(16)6-3-10-14(18-2)8-5-11(13)15(9)10/h3-8H,1-2H3

AuxInfo 1/0/N:14,15,11,2,1,12,4,3,7,8,5,13,9,10,6,16,17,18/rA:30nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s5;s2d6;s6;s4d5;s3d8;s8;d11;s7s12;;;d13;s9s14;s10s15;s1;s2;s3;s4;s11;s12;s14;s14;s14;s15;s15;s15;/rC:.8707,-.4993,0;3.4848,1.0014,0;;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;2.6132,1.498,0;.8707,1.5185,0;2.6039,-.5053,0;0,1.0089,0;.8761,2.5245,0;1.7576,3.0193,0;2.6262,2.5061,0;1.7252,-2.7504,0;-.8705,2.5063,0;3.4979,2.9961,0;2.5941,-2.2553,0;-.8675,1.5063,0;.8712,-.9993,0;3.9176,1.2517,0;-.4326,-.2506,0;3.9121,-.2598,0;.4453,2.7783,0;1.7631,3.5193,0;1.4777,-2.316,0;1.9728,-3.1848,0;1.2908,-2.998,0;-1.3705,2.5048,0;-.3705,2.5078,0;-.8719,3.0063,0;

Duplicates ChEBI192623

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192623.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192623.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192623.sdf

Formula	C₁₅H₁₂O₃
MW	240.26
InChIKey	KTVCHUWSDHYTMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	3.0665
PSA	35.53
MR	70.2965
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.1311
PM7_Total_Energy_ev	-2889.11222
PM7_Electronic_Energy_ev	-18471.66839
PM7_Dipole_Debye	6.90975
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	255.35
PM7_COSMO_Volue_cubic_ang	275.59
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	3.3426627906976742
OPENEYE_Name	4,7-dimethoxyphenalen-1-one
SMILES	c1cc(c2c3c1c(ccc3C(=O)C=C2)OC)OC
Canonical_SMILES	COc1ccc2c3c1C=CC(=O)c3ccc2OC
InChI	1/C15H12O3/c1-17-13-7-4-9-12(16)6-3-10-14(18-2)8-5-11(13)15(9)10/h3-8H,1-2H3
InChI_3D	1S/C15H12O3/c1-17-13-7-4-9-12(16)6-3-10-14(18-2)8-5-11(13)15(9)10/h3-8H,1-2H3
AuxInfo	1/0/N:14,15,11,2,1,12,4,3,7,8,5,13,9,10,6,16,17,18/rA:30nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s5;s2d6;s6;s4d5;s3d8;s8;d11;s7s12;;;d13;s9s14;s10s15;s1;s2;s3;s4;s11;s12;s14;s14;s14;s15;s15;s15;/rC:.8707,-.4993,0;3.4848,1.0014,0;;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;2.6132,1.498,0;.8707,1.5185,0;2.6039,-.5053,0;0,1.0089,0;.8761,2.5245,0;1.7576,3.0193,0;2.6262,2.5061,0;1.7252,-2.7504,0;-.8705,2.5063,0;3.4979,2.9961,0;2.5941,-2.2553,0;-.8675,1.5063,0;.8712,-.9993,0;3.9176,1.2517,0;-.4326,-.2506,0;3.9121,-.2598,0;.4453,2.7783,0;1.7631,3.5193,0;1.4777,-2.316,0;1.9728,-3.1848,0;1.2908,-2.998,0;-1.3705,2.5048,0;-.3705,2.5078,0;-.8719,3.0063,0;
Duplicates	ChEBI192623
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192623.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192623.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192623.sdf