CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178322 (94451)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey UTZASYFUQKMLRQ-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 1.66

logP 2.7081

PSA 86.99

MR 78.8095

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.01666

PM7_Total_Energy_ev -3629.60238

PM7_Electronic_Energy_ev -23631.69904

PM7_Dipole_Debye 1.94281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 307.03

PM7_COSMO_Volue_cubic_ang 333.15

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 2.7576459911432236

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

SMILES c1ccc(c(c1)C=CC(=O)c2c(cc(cc2OC)O)O)O

Canonical_SMILES COc1cc(O)cc(c1C(=O)/C=C/c1ccccc1O)O

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

InChI_3D 1S/C16H14O5/c1-21-15-9-11(17)8-14(20)16(15)13(19)7-6-10-4-2-3-5-12(10)18/h2-9,17-18,20H,1H3/b7-6+

AuxInfo 1/0/N:16,1,2,3,4,13,14,5,6,7,10,9,15,11,12,8,19,18,17,20,21/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d5s6;s5d8;d6s8;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;-.8675,1.5027,0;3.4849,5.9951,0;1.7498,6.0052,0;.8675,1.5027,0;2.6084,4.4976,0;0,2.0104,0;2.6233,6.5027,0;3.4819,4.995,0;1.7379,5.0001,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;.0059,5.0104,0;3.47,2.995,0;0,3.0104,0;2.6306,7.5027,0;4.3457,4.4912,0;.869,4.5053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9194,6.2425,0;1.319,6.259,0;2.1673,1.7489,0;1.3057,3.2514,0;.2584,5.4419,0;-.2467,4.5788,0;-.4256,5.2629,0;-.433,3.2604,0;3.0654,7.7495,0;4.3434,3.9912,0;

Duplicates ChEBI178322

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178322.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178322.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178322.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	UTZASYFUQKMLRQ-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	1.66
logP	2.7081
PSA	86.99
MR	78.8095
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.01666
PM7_Total_Energy_ev	-3629.60238
PM7_Electronic_Energy_ev	-23631.69904
PM7_Dipole_Debye	1.94281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	307.03
PM7_COSMO_Volue_cubic_ang	333.15
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	2.7576459911432236
OPENEYE_Name	(~{E})-1-(2,4-dihydroxy-6-methoxy-phenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
SMILES	c1ccc(c(c1)C=CC(=O)c2c(cc(cc2OC)O)O)O
Canonical_SMILES	COc1cc(O)cc(c1C(=O)/C=C/c1ccccc1O)O
InChI	1/C16H14O5/c1-21-15-9-11(17)8-14(20)16(15)13(19)7-6-10-4-2-3-5-12(10)18/h2-9,17-18,20H,1H3
InChI_3D	1S/C16H14O5/c1-21-15-9-11(17)8-14(20)16(15)13(19)7-6-10-4-2-3-5-12(10)18/h2-9,17-18,20H,1H3/b7-6+
AuxInfo	1/0/N:16,1,2,3,4,13,14,5,6,7,10,9,15,11,12,8,19,18,17,20,21/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d5s6;s5d8;d6s8;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;-.8675,1.5027,0;3.4849,5.9951,0;1.7498,6.0052,0;.8675,1.5027,0;2.6084,4.4976,0;0,2.0104,0;2.6233,6.5027,0;3.4819,4.995,0;1.7379,5.0001,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;.0059,5.0104,0;3.47,2.995,0;0,3.0104,0;2.6306,7.5027,0;4.3457,4.4912,0;.869,4.5053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9194,6.2425,0;1.319,6.259,0;2.1673,1.7489,0;1.3057,3.2514,0;.2584,5.4419,0;-.2467,4.5788,0;-.4256,5.2629,0;-.433,3.2604,0;3.0654,7.7495,0;4.3434,3.9912,0;
Duplicates	ChEBI178322
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178322.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178322.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178322.sdf