CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189798_t0 (103938)

Formula C₁₉H₁₂O₂

MW 272.3

InChIKey ACJJXELQAJQSLK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 4.602

PSA 37.3

MR 84.3203

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.56688

PM7_Total_Energy_ev -3085.17173

PM7_Electronic_Energy_ev -21629.91213

PM7_Dipole_Debye 3.4388

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -1.74

PM7_COSMO_Area_square_ang 280.77

PM7_COSMO_Volue_cubic_ang 317.61

PM7_Electron_Affinity_ev 1.74

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 6.989

PM7_Global_Hardness_ev 3.4945

PM7_Global_Softness_ev 0.28616397195593074

PM7_Chemical_Potential_ev -5.2345

PM7_Electronigativity_ev 5.2345

PM7_Back_Donation_Energy_ev -0.873625

PM7_Electrophilicity_ev 3.920445020746888

OPENEYE_Name 2-hydroxy-9-phenyl-phenalen-1-one

SMILES c1ccc(cc1)c2ccc3cccc4c3c2C(=O)C(=C4)O

Canonical_SMILES OC1=Cc2cccc3c2c(C1=O)c(cc3)c1ccccc1

InChI 1/C19H12O2/c20-16-11-14-8-4-7-13-9-10-15(12-5-2-1-3-6-12)18(17(13)14)19(16)21/h1-11,20H

InChI_3D 1S/C19H12O2/c20-16-11-14-8-4-7-13-9-10-15(12-5-2-1-3-6-12)18(17(13)14)19(16)21/h1-11,20H

AuxInfo 1/0/N:1,2,3,4,7,8,5,10,6,9,17,13,11,15,14,19,12,16,18,21,20/E:(2,3)(5,6)/rA:33nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;s5s6;d11;d7s8;s9s13;d10s12;s12d14;s15;s16;d17s18;d18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s21;/rC:6.74,2.884,0;6.7437,1.8839,0;5.8751,3.3859,0;;.8707,-.4993,0;2.6039,-.5053,0;5.8735,1.3807,0;5.0049,2.8826,0;3.4805,-.0074,0;0,1.0089,0;1.7371,0,0;1.7393,1.0052,0;4.9997,1.8775,0;3.4848,1.0014,0;.8707,1.5185,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;3.4979,2.9961,0;1.7687,4.0192,0;7.1729,3.1343,0;7.1772,1.6349,0;5.8754,3.8859,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;5.8753,.8807,0;4.5725,3.1336,0;3.9121,-.2598,0;-.4338,1.2576,0;.4453,2.7783,0;1.3385,4.274,0;

Duplicates ChEBI189798_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189798_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189798_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189798_t0.sdf

Formula	C₁₉H₁₂O₂
MW	272.3
InChIKey	ACJJXELQAJQSLK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	4.602
PSA	37.3
MR	84.3203
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.56688
PM7_Total_Energy_ev	-3085.17173
PM7_Electronic_Energy_ev	-21629.91213
PM7_Dipole_Debye	3.4388
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-1.74
PM7_COSMO_Area_square_ang	280.77
PM7_COSMO_Volue_cubic_ang	317.61
PM7_Electron_Affinity_ev	1.74
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	6.989
PM7_Global_Hardness_ev	3.4945
PM7_Global_Softness_ev	0.28616397195593074
PM7_Chemical_Potential_ev	-5.2345
PM7_Electronigativity_ev	5.2345
PM7_Back_Donation_Energy_ev	-0.873625
PM7_Electrophilicity_ev	3.920445020746888
OPENEYE_Name	2-hydroxy-9-phenyl-phenalen-1-one
SMILES	c1ccc(cc1)c2ccc3cccc4c3c2C(=O)C(=C4)O
Canonical_SMILES	OC1=Cc2cccc3c2c(C1=O)c(cc3)c1ccccc1
InChI	1/C19H12O2/c20-16-11-14-8-4-7-13-9-10-15(12-5-2-1-3-6-12)18(17(13)14)19(16)21/h1-11,20H
InChI_3D	1S/C19H12O2/c20-16-11-14-8-4-7-13-9-10-15(12-5-2-1-3-6-12)18(17(13)14)19(16)21/h1-11,20H
AuxInfo	1/0/N:1,2,3,4,7,8,5,10,6,9,17,13,11,15,14,19,12,16,18,21,20/E:(2,3)(5,6)/rA:33nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;s5s6;d11;d7s8;s9s13;d10s12;s12d14;s15;s16;d17s18;d18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s21;/rC:6.74,2.884,0;6.7437,1.8839,0;5.8751,3.3859,0;;.8707,-.4993,0;2.6039,-.5053,0;5.8735,1.3807,0;5.0049,2.8826,0;3.4805,-.0074,0;0,1.0089,0;1.7371,0,0;1.7393,1.0052,0;4.9997,1.8775,0;3.4848,1.0014,0;.8707,1.5185,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;3.4979,2.9961,0;1.7687,4.0192,0;7.1729,3.1343,0;7.1772,1.6349,0;5.8754,3.8859,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;5.8753,.8807,0;4.5725,3.1336,0;3.9121,-.2598,0;-.4338,1.2576,0;.4453,2.7783,0;1.3385,4.274,0;
Duplicates	ChEBI189798_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189798_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189798_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189798_t0.sdf