CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178326 (94455)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey ZFZIDBSKEIJNRS-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 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 2.11

logP 2.7081

PSA 86.99

MR 78.8095

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.677

PM7_Total_Energy_ev -3629.40544

PM7_Electronic_Energy_ev -23063.8118

PM7_Dipole_Debye 5.07957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.406

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 307.73

PM7_COSMO_Volue_cubic_ang 329.41

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 9.406

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -5.2375

PM7_Electronigativity_ev 5.2375

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 3.2903210087561474

OPENEYE_Name (~{E})-1-(2,4-dihydroxy-3-methoxy-phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

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

Canonical_SMILES COc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O

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

InChI_3D 1S/C16H14O5/c1-21-16-14(19)9-7-12(15(16)20)13(18)8-4-10-2-5-11(17)6-3-10/h2-9,17,19-20H,1H3/b8-4+

AuxInfo 1/0/N:16,1,2,13,4,5,3,14,6,7,9,8,15,10,11,12,18,17,19,20,21/E:(2,3)(5,6)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;s6;d8;d10s11;s7;w13;s8s14;;d15;s9;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-4,0;-.8675,1.5027,0;.8675,1.5027,0;2.5974,-4.5038,0;;1.7321,-3,0;0,2.0104,0;3.4686,-4.0025,0;2.6033,-2.4987,0;3.476,-2.9974,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;5.2081,-2.9999,0;0,-3,0;0,3.0104,0;4.3324,-4.5063,0;2.6018,-1.4987,0;4.3428,-2.4986,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-4.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5959,-5.0038,0;-.433,-1.25,0;1.299,-1.25,0;4.9574,-3.4325,0;5.4587,-2.5672,0;5.6407,-3.2505,0;-.433,3.2604,0;4.3302,-5.0063,0;3.0344,-1.248,0;

Duplicates ChEBI178326

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178326.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178326.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178326.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	ZFZIDBSKEIJNRS-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	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	2.11
logP	2.7081
PSA	86.99
MR	78.8095
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.677
PM7_Total_Energy_ev	-3629.40544
PM7_Electronic_Energy_ev	-23063.8118
PM7_Dipole_Debye	5.07957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.406
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	307.73
PM7_COSMO_Volue_cubic_ang	329.41
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	9.406
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-5.2375
PM7_Electronigativity_ev	5.2375
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	3.2903210087561474
OPENEYE_Name	(~{E})-1-(2,4-dihydroxy-3-methoxy-phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2ccc(c(c2O)OC)O)O
Canonical_SMILES	COc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O
InChI	1/C16H14O5/c1-21-16-14(19)9-7-12(15(16)20)13(18)8-4-10-2-5-11(17)6-3-10/h2-9,17,19-20H,1H3
InChI_3D	1S/C16H14O5/c1-21-16-14(19)9-7-12(15(16)20)13(18)8-4-10-2-5-11(17)6-3-10/h2-9,17,19-20H,1H3/b8-4+
AuxInfo	1/0/N:16,1,2,13,4,5,3,14,6,7,9,8,15,10,11,12,18,17,19,20,21/E:(2,3)(5,6)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;s6;d8;d10s11;s7;w13;s8s14;;d15;s9;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-4,0;-.8675,1.5027,0;.8675,1.5027,0;2.5974,-4.5038,0;;1.7321,-3,0;0,2.0104,0;3.4686,-4.0025,0;2.6033,-2.4987,0;3.476,-2.9974,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;5.2081,-2.9999,0;0,-3,0;0,3.0104,0;4.3324,-4.5063,0;2.6018,-1.4987,0;4.3428,-2.4986,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-4.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5959,-5.0038,0;-.433,-1.25,0;1.299,-1.25,0;4.9574,-3.4325,0;5.4587,-2.5672,0;5.6407,-3.2505,0;-.433,3.2604,0;4.3302,-5.0063,0;3.0344,-1.248,0;
Duplicates	ChEBI178326
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178326.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178326.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178326.sdf