CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181770 (97187)

Formula C₁₄H₁₂O₅

MW 260.25

InChIKey YYQLEVUVEAKBKB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.043

PSA 86.99

MR 68.8775

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.6303

PM7_Total_Energy_ev -3357.10775

PM7_Electronic_Energy_ev -20745.39424

PM7_Dipole_Debye 6.86997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 271.38

PM7_COSMO_Volue_cubic_ang 288.3

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 2.9895932007977066

OPENEYE_Name (2,3-dihydroxy-4-methoxy-phenyl)-(4-hydroxyphenyl)methanone

SMILES c1cc(ccc1C(=O)c2ccc(c(c2O)O)OC)O

Canonical_SMILES COc1ccc(c(c1O)O)C(=O)c1ccc(cc1)O

InChI 1/C14H12O5/c1-19-11-7-6-10(13(17)14(11)18)12(16)8-2-4-9(15)5-3-8/h2-7,15,17-18H,1H3

InChI_3D 1S/C14H12O5/c1-19-11-7-6-10(13(17)14(11)18)12(16)8-2-4-9(15)5-3-8/h2-7,15,17-18H,1H3

AuxInfo 1/0/N:14,1,2,4,5,3,6,7,9,8,10,13,11,12,16,15,17,18,19/E:(2,3)(4,5)/rA:31nCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;s6;d8;d10s11;s7s8;;d13;s9;s11;s12;s10s14;s1;s2;s3;s4;s5;s6;s14;s14;s14;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;1.7328,-1.7512,0;-.8675,1.5027,0;.8675,1.5027,0;2.601,-2.2475,0;;.866,-2.25,0;0,2.0104,0;2.6025,-3.2527,0;.8675,-3.2552,0;1.7357,-3.7616,0;0,-1.75,0;4.3345,-3.2451,0;-.866,-2.25,0;0,3.0104,0;.0007,-3.7539,0;1.7372,-4.7616,0;3.4707,-3.7489,0;-1.3001,.2469,0;1.3001,.2469,0;1.7321,-1.2512,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-1.9962,0;4.0826,-2.8131,0;4.5864,-3.677,0;4.7664,-2.9932,0;-.433,3.2604,0;0,-4.2539,0;2.1705,-5.011,0;

Duplicates ChEBI181770

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181770.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181770.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181770.sdf

Formula	C₁₄H₁₂O₅
MW	260.25
InChIKey	YYQLEVUVEAKBKB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.043
PSA	86.99
MR	68.8775
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.6303
PM7_Total_Energy_ev	-3357.10775
PM7_Electronic_Energy_ev	-20745.39424
PM7_Dipole_Debye	6.86997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	271.38
PM7_COSMO_Volue_cubic_ang	288.3
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	2.9895932007977066
OPENEYE_Name	(2,3-dihydroxy-4-methoxy-phenyl)-(4-hydroxyphenyl)methanone
SMILES	c1cc(ccc1C(=O)c2ccc(c(c2O)O)OC)O
Canonical_SMILES	COc1ccc(c(c1O)O)C(=O)c1ccc(cc1)O
InChI	1/C14H12O5/c1-19-11-7-6-10(13(17)14(11)18)12(16)8-2-4-9(15)5-3-8/h2-7,15,17-18H,1H3
InChI_3D	1S/C14H12O5/c1-19-11-7-6-10(13(17)14(11)18)12(16)8-2-4-9(15)5-3-8/h2-7,15,17-18H,1H3
AuxInfo	1/0/N:14,1,2,4,5,3,6,7,9,8,10,13,11,12,16,15,17,18,19/E:(2,3)(4,5)/rA:31nCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;s6;d8;d10s11;s7s8;;d13;s9;s11;s12;s10s14;s1;s2;s3;s4;s5;s6;s14;s14;s14;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;1.7328,-1.7512,0;-.8675,1.5027,0;.8675,1.5027,0;2.601,-2.2475,0;;.866,-2.25,0;0,2.0104,0;2.6025,-3.2527,0;.8675,-3.2552,0;1.7357,-3.7616,0;0,-1.75,0;4.3345,-3.2451,0;-.866,-2.25,0;0,3.0104,0;.0007,-3.7539,0;1.7372,-4.7616,0;3.4707,-3.7489,0;-1.3001,.2469,0;1.3001,.2469,0;1.7321,-1.2512,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-1.9962,0;4.0826,-2.8131,0;4.5864,-3.677,0;4.7664,-2.9932,0;-.433,3.2604,0;0,-4.2539,0;2.1705,-5.011,0;
Duplicates	ChEBI181770
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181770.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181770.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181770.sdf