CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188544_t0 (102850)

Formula C₁₉H₁₂O₃

MW 288.3

InChIKey PLZOCIOZMOKLDX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

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 3.4

logP 4.1275

PSA 57.53

MR 86.7945

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.61461

PM7_Total_Energy_ev -3380.45054

PM7_Electronic_Energy_ev -23803.63561

PM7_Dipole_Debye 4.60703

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -1.717

PM7_COSMO_Area_square_ang 287.93

PM7_COSMO_Volue_cubic_ang 326.49

PM7_Electron_Affinity_ev 1.717

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 6.83

PM7_Global_Hardness_ev 3.415

PM7_Global_Softness_ev 0.29282576866764276

PM7_Chemical_Potential_ev -5.132

PM7_Electronigativity_ev 5.132

PM7_Back_Donation_Energy_ev -0.85375

PM7_Electrophilicity_ev 3.856138213762811

OPENEYE_Name 5,6-dihydroxy-7-phenyl-phenalen-1-one

SMILES c1ccc(cc1)c2ccc3c4c2c(c(cc4C=CC3=O)O)O

Canonical_SMILES Oc1cc2C=CC(=O)c3c2c(c1O)c(cc3)c1ccccc1

InChI 1/C19H12O3/c20-15-9-6-12-10-16(21)19(22)18-13(7-8-14(15)17(12)18)11-4-2-1-3-5-11/h1-10,21-22H

InChI_3D 1S/C19H12O3/c20-15-9-6-12-10-16(21)19(22)18-13(7-8-14(15)17(12)18)11-4-2-1-3-5-11/h1-10,21-22H

AuxInfo 1/0/N:1,2,3,4,5,17,6,7,18,8,11,14,12,13,19,15,10,9,16,20,21,22/E:(2,3)(4,5)/rA:34nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s9;d4s5;s6d9s11;s7d10;d8s10;s8;s9d15;s14;d17;s13s18;d19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s21;s22;/rC:.8747,-4.2597,0;.0067,-3.7631,0;1.7417,-3.7613,0;.0056,-2.7579,0;1.7406,-2.7561,0;;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8726,-2.2493,0;.8707,-.4993,0;.8707,1.5185,0;2.6132,1.498,0;3.4805,-.0074,0;2.6039,-.5053,0;2.6262,2.5061,0;1.7576,3.0193,0;.8761,2.5245,0;.0145,3.032,0;4.3437,-.5123,0;2.5983,-1.5053,0;.8753,-4.7597,0;-.4257,-4.0142,0;2.1746,-4.0114,0;-.4284,-2.5097,0;2.1741,-2.5069,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9176,1.2517,0;3.0621,2.7511,0;1.7631,3.5193,0;4.7781,-.2647,0;3.0299,-1.7577,0;

Duplicates ChEBI188544_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188544_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188544_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188544_t0.sdf

Formula	C₁₉H₁₂O₃
MW	288.3
InChIKey	PLZOCIOZMOKLDX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
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	3.4
logP	4.1275
PSA	57.53
MR	86.7945
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.61461
PM7_Total_Energy_ev	-3380.45054
PM7_Electronic_Energy_ev	-23803.63561
PM7_Dipole_Debye	4.60703
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-1.717
PM7_COSMO_Area_square_ang	287.93
PM7_COSMO_Volue_cubic_ang	326.49
PM7_Electron_Affinity_ev	1.717
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	6.83
PM7_Global_Hardness_ev	3.415
PM7_Global_Softness_ev	0.29282576866764276
PM7_Chemical_Potential_ev	-5.132
PM7_Electronigativity_ev	5.132
PM7_Back_Donation_Energy_ev	-0.85375
PM7_Electrophilicity_ev	3.856138213762811
OPENEYE_Name	5,6-dihydroxy-7-phenyl-phenalen-1-one
SMILES	c1ccc(cc1)c2ccc3c4c2c(c(cc4C=CC3=O)O)O
Canonical_SMILES	Oc1cc2C=CC(=O)c3c2c(c1O)c(cc3)c1ccccc1
InChI	1/C19H12O3/c20-15-9-6-12-10-16(21)19(22)18-13(7-8-14(15)17(12)18)11-4-2-1-3-5-11/h1-10,21-22H
InChI_3D	1S/C19H12O3/c20-15-9-6-12-10-16(21)19(22)18-13(7-8-14(15)17(12)18)11-4-2-1-3-5-11/h1-10,21-22H
AuxInfo	1/0/N:1,2,3,4,5,17,6,7,18,8,11,14,12,13,19,15,10,9,16,20,21,22/E:(2,3)(4,5)/rA:34nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s9;d4s5;s6d9s11;s7d10;d8s10;s8;s9d15;s14;d17;s13s18;d19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s21;s22;/rC:.8747,-4.2597,0;.0067,-3.7631,0;1.7417,-3.7613,0;.0056,-2.7579,0;1.7406,-2.7561,0;;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8726,-2.2493,0;.8707,-.4993,0;.8707,1.5185,0;2.6132,1.498,0;3.4805,-.0074,0;2.6039,-.5053,0;2.6262,2.5061,0;1.7576,3.0193,0;.8761,2.5245,0;.0145,3.032,0;4.3437,-.5123,0;2.5983,-1.5053,0;.8753,-4.7597,0;-.4257,-4.0142,0;2.1746,-4.0114,0;-.4284,-2.5097,0;2.1741,-2.5069,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9176,1.2517,0;3.0621,2.7511,0;1.7631,3.5193,0;4.7781,-.2647,0;3.0299,-1.7577,0;
Duplicates	ChEBI188544_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188544_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188544_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188544_t0.sdf