CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185639 (100244)

Formula C₁₇H₁₆O₅

MW 300.31

InChIKey VSQPLPYTWAWJLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.0111

PSA 75.99

MR 83.2785

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.36561

PM7_Total_Energy_ev -3778.91071

PM7_Electronic_Energy_ev -24801.08781

PM7_Dipole_Debye 7.09235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 327.03

PM7_COSMO_Volue_cubic_ang 351.27

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 3.152839791945492

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

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

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

InChI 1/C17H16O5/c1-21-12-6-3-11(4-7-12)5-9-14(18)13-8-10-15(19)17(22-2)16(13)20/h3-10,19-20H,1-2H3

InChI_3D 1S/C17H16O5/c1-21-12-6-3-11(4-7-12)5-9-14(18)13-8-10-15(19)17(22-2)16(13)20/h3-10,19-20H,1-2H3/b9-5+

AuxInfo 1/0/N:16,17,1,2,13,4,5,3,14,6,7,9,8,15,10,11,12,18,19,20,21,22/E:(3,4)(6,7)/rA:38nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;s6;d8;d10s11;s7;w13;s8s14;;;d15;s10;s11;s9s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;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;-.866,3.5104,0;5.2081,-2.9999,0;0,-3,0;4.3324,-4.5063,0;2.6018,-1.4987,0;0,3.0104,0;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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;4.9574,-3.4325,0;5.4587,-2.5672,0;5.6407,-3.2505,0;4.3302,-5.0063,0;3.0344,-1.248,0;

Duplicates ChEBI185639

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185639.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185639.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185639.sdf

Formula	C₁₇H₁₆O₅
MW	300.31
InChIKey	VSQPLPYTWAWJLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.0111
PSA	75.99
MR	83.2785
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.36561
PM7_Total_Energy_ev	-3778.91071
PM7_Electronic_Energy_ev	-24801.08781
PM7_Dipole_Debye	7.09235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	327.03
PM7_COSMO_Volue_cubic_ang	351.27
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	3.152839791945492
OPENEYE_Name	(~{E})-1-(2,4-dihydroxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2ccc(c(c2O)OC)O)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)c1ccc(c(c1O)OC)O
InChI	1/C17H16O5/c1-21-12-6-3-11(4-7-12)5-9-14(18)13-8-10-15(19)17(22-2)16(13)20/h3-10,19-20H,1-2H3
InChI_3D	1S/C17H16O5/c1-21-12-6-3-11(4-7-12)5-9-14(18)13-8-10-15(19)17(22-2)16(13)20/h3-10,19-20H,1-2H3/b9-5+
AuxInfo	1/0/N:16,17,1,2,13,4,5,3,14,6,7,9,8,15,10,11,12,18,19,20,21,22/E:(3,4)(6,7)/rA:38nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;s6;d8;d10s11;s7;w13;s8s14;;;d15;s10;s11;s9s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;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;-.866,3.5104,0;5.2081,-2.9999,0;0,-3,0;4.3324,-4.5063,0;2.6018,-1.4987,0;0,3.0104,0;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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;4.9574,-3.4325,0;5.4587,-2.5672,0;5.6407,-3.2505,0;4.3302,-5.0063,0;3.0344,-1.248,0;
Duplicates	ChEBI185639
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185639.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185639.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185639.sdf