CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15413 (4936)

Formula C₁₅H₁₂O₅

MW 272.26

InChIKey YQHMWTPYORBCMF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 2.4051

PSA 97.99

MR 74.3405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.07629

PM7_Total_Energy_ev -3480.4346

PM7_Electronic_Energy_ev -21311.85186

PM7_Dipole_Debye 5.06498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 289.49

PM7_COSMO_Volue_cubic_ang 305.55

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 3.0924680437641996

OPENEYE_Name (~{E})-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2c(cc(cc2O)O)O)O

Canonical_SMILES Oc1ccc(cc1)/C=C/C(=O)c1c(O)cc(cc1O)O

InChI 1/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H

InChI_3D 1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+

AuxInfo 1/0/N:1,2,13,3,4,14,5,6,7,9,10,15,11,12,8,17,18,16,19,20/E:(1,2)(4,5)(7,8)(13,14)(19,20)/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;w13;s8s14;d15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5951,-4.5053,0;3.467,-3.0051,0;;1.7321,-3,0;0,2.0104,0;3.4641,-4.0103,0;1.7291,-4.0052,0;2.601,-2.4949,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,-3,0;0,3.0104,0;4.3279,-4.5141,0;.8623,-4.5039,0;2.604,-1.4949,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5936,-5.0053,0;3.9015,-2.7577,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;4.3257,-5.0141,0;.4297,-4.2532,0;3.0377,-1.2461,0;

Duplicates ChEBI15413

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15413.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15413.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15413.sdf

Formula	C₁₅H₁₂O₅
MW	272.26
InChIKey	YQHMWTPYORBCMF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	2.4051
PSA	97.99
MR	74.3405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.07629
PM7_Total_Energy_ev	-3480.4346
PM7_Electronic_Energy_ev	-21311.85186
PM7_Dipole_Debye	5.06498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	289.49
PM7_COSMO_Volue_cubic_ang	305.55
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	3.0924680437641996
OPENEYE_Name	(~{E})-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2c(cc(cc2O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/C(=O)c1c(O)cc(cc1O)O
InChI	1/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H
InChI_3D	1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+
AuxInfo	1/0/N:1,2,13,3,4,14,5,6,7,9,10,15,11,12,8,17,18,16,19,20/E:(1,2)(4,5)(7,8)(13,14)(19,20)/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;w13;s8s14;d15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5951,-4.5053,0;3.467,-3.0051,0;;1.7321,-3,0;0,2.0104,0;3.4641,-4.0103,0;1.7291,-4.0052,0;2.601,-2.4949,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,-3,0;0,3.0104,0;4.3279,-4.5141,0;.8623,-4.5039,0;2.604,-1.4949,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5936,-5.0053,0;3.9015,-2.7577,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;4.3257,-5.0141,0;.4297,-4.2532,0;3.0377,-1.2461,0;
Duplicates	ChEBI15413
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15413.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15413.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15413.sdf