CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178330 (94460)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey UNEJIRZYTHVVEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.5621

PSA 83.83

MR 76.89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.39325

PM7_Total_Energy_ev -3630.03301

PM7_Electronic_Energy_ev -25058.97361

PM7_Dipole_Debye 3.5799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 283.37

PM7_COSMO_Volue_cubic_ang 337.29

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 8.865

PM7_Global_Hardness_ev 4.4325

PM7_Global_Softness_ev 0.22560631697687536

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -1.108125

PM7_Electrophilicity_ev 2.85572388606881

OPENEYE_Name 1-(2,4-dihydroxy-6-methoxy-phenyl)-3-phenyl-propane-1,3-dione

SMILES c1ccc(cc1)C(=O)CC(=O)c2c(cc(cc2OC)O)O

Canonical_SMILES COc1cc(O)cc(c1C(=O)CC(=O)c1ccccc1)O

InChI 1/C16H14O5/c1-21-15-8-11(17)7-13(19)16(15)14(20)9-12(18)10-5-3-2-4-6-10/h2-8,17,19H,9H2,1H3

InChI_3D 1S/C16H14O5/c1-21-15-8-11(17)7-13(19)16(15)14(20)9-12(18)10-5-3-2-4-6-10/h2-8,17,19H,9H2,1H3

AuxInfo 1/0/N:15,1,2,3,4,5,6,7,16,8,10,13,11,14,12,9,19,17,20,18,21/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s8;s9;;s13s14;d13;d14;s10;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6041,6.5105,0;-.869,6.5155,0;0,2.0104,0;-1.7321,5.0104,0;-1.741,7.0155,0;-2.6041,5.5104,0;-.8601,5.5104,0;0,3.0104,0;-1.7321,4.0104,0;.872,5.5155,0;-.866,3.5104,0;.866,3.5104,0;-2.5981,3.5104,0;-1.7454,8.0155,0;-3.4693,5.0091,0;.0074,5.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0379,6.7592,0;-.4375,6.7681,0;1.1232,5.0832,0;.6207,5.9478,0;1.3042,5.7668,0;-1.116,3.0774,0;-.616,3.9434,0;-2.1795,8.2636,0;-3.4686,4.5091,0;

Duplicates ChEBI178330

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178330.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178330.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178330.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	UNEJIRZYTHVVEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.5621
PSA	83.83
MR	76.89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.39325
PM7_Total_Energy_ev	-3630.03301
PM7_Electronic_Energy_ev	-25058.97361
PM7_Dipole_Debye	3.5799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	283.37
PM7_COSMO_Volue_cubic_ang	337.29
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	8.865
PM7_Global_Hardness_ev	4.4325
PM7_Global_Softness_ev	0.22560631697687536
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-1.108125
PM7_Electrophilicity_ev	2.85572388606881
OPENEYE_Name	1-(2,4-dihydroxy-6-methoxy-phenyl)-3-phenyl-propane-1,3-dione
SMILES	c1ccc(cc1)C(=O)CC(=O)c2c(cc(cc2OC)O)O
Canonical_SMILES	COc1cc(O)cc(c1C(=O)CC(=O)c1ccccc1)O
InChI	1/C16H14O5/c1-21-15-8-11(17)7-13(19)16(15)14(20)9-12(18)10-5-3-2-4-6-10/h2-8,17,19H,9H2,1H3
InChI_3D	1S/C16H14O5/c1-21-15-8-11(17)7-13(19)16(15)14(20)9-12(18)10-5-3-2-4-6-10/h2-8,17,19H,9H2,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,6,7,16,8,10,13,11,14,12,9,19,17,20,18,21/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s8;s9;;s13s14;d13;d14;s10;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6041,6.5105,0;-.869,6.5155,0;0,2.0104,0;-1.7321,5.0104,0;-1.741,7.0155,0;-2.6041,5.5104,0;-.8601,5.5104,0;0,3.0104,0;-1.7321,4.0104,0;.872,5.5155,0;-.866,3.5104,0;.866,3.5104,0;-2.5981,3.5104,0;-1.7454,8.0155,0;-3.4693,5.0091,0;.0074,5.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0379,6.7592,0;-.4375,6.7681,0;1.1232,5.0832,0;.6207,5.9478,0;1.3042,5.7668,0;-1.116,3.0774,0;-.616,3.9434,0;-2.1795,8.2636,0;-3.4686,4.5091,0;
Duplicates	ChEBI178330
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178330.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178330.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178330.sdf