CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190817 (104700)

Formula C₁₈H₂₀O₅

MW 316.35

InChIKey SIEWVLQJRRZYJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

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 1.69

logP 3.2443

PSA 86.99

MR 88.4235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.41263

PM7_Total_Energy_ev -3957.25038

PM7_Electronic_Energy_ev -30644.36353

PM7_Dipole_Debye 3.71349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 310.61

PM7_COSMO_Volue_cubic_ang 384.45

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 2.42936202277294

OPENEYE_Name 1-(2,4-dihydroxy-6-methoxy-3,5-dimethyl-phenyl)-3-(2-hydroxyphenyl)propan-1-one

SMILES c1ccc(c(c1)CCC(=O)c2c(c(c(c(c2OC)C)O)C)O)O

Canonical_SMILES COc1c(C(=O)CCc2ccccc2O)c(O)c(c(c1C)O)C

InChI 1/C18H20O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-8-12-6-4-5-7-13(12)19/h4-7,19,21-22H,8-9H2,1-3H3

InChI_3D 1S/C18H20O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-8-12-6-4-5-7-13(12)19/h4-7,19,21-22H,8-9H2,1-3H3

AuxInfo 1/0/N:14,15,16,1,2,3,4,17,18,7,8,6,9,13,5,12,10,11,20,19,22,21,23/rA:43nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;;d4s6;d5s7;s5d8;d7s8;s5;s7;s8;;s6;s13s17;d13;s9;s10;s12;s11s16;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.3345,2.4925,0;.8675,1.5027,0;5.1977,.9873,0;6.0697,2.4873,0;0,2.0104,0;4.3287,1.4925,0;5.2006,2.9924,0;6.0726,1.4821,0;3.47,2.995,0;5.1918,-.0127,0;7.5852,3.3623,0;6.0689,4.4911,0;1.735,2.0001,0;2.6025,2.4976,0;3.4729,3.995,0;0,3.0104,0;3.4605,.9963,0;6.9372,.9796,0;5.2021,3.9924,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.6918,-.0097,0;5.6918,-.0156,0;5.1889,-.5127,0;7.8352,2.9293,0;7.3352,3.7953,0;8.0182,3.6123,0;6.3182,4.0578,0;5.8195,4.9245,0;6.5023,4.7405,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,3.2604,0;3.4583,.4963,0;6.9357,.4796,0;

Duplicates ChEBI190817

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190817.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190817.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190817.sdf

Formula	C₁₈H₂₀O₅
MW	316.35
InChIKey	SIEWVLQJRRZYJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
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	1.69
logP	3.2443
PSA	86.99
MR	88.4235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.41263
PM7_Total_Energy_ev	-3957.25038
PM7_Electronic_Energy_ev	-30644.36353
PM7_Dipole_Debye	3.71349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	310.61
PM7_COSMO_Volue_cubic_ang	384.45
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	2.42936202277294
OPENEYE_Name	1-(2,4-dihydroxy-6-methoxy-3,5-dimethyl-phenyl)-3-(2-hydroxyphenyl)propan-1-one
SMILES	c1ccc(c(c1)CCC(=O)c2c(c(c(c(c2OC)C)O)C)O)O
Canonical_SMILES	COc1c(C(=O)CCc2ccccc2O)c(O)c(c(c1C)O)C
InChI	1/C18H20O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-8-12-6-4-5-7-13(12)19/h4-7,19,21-22H,8-9H2,1-3H3
InChI_3D	1S/C18H20O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-8-12-6-4-5-7-13(12)19/h4-7,19,21-22H,8-9H2,1-3H3
AuxInfo	1/0/N:14,15,16,1,2,3,4,17,18,7,8,6,9,13,5,12,10,11,20,19,22,21,23/rA:43nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;;d4s6;d5s7;s5d8;d7s8;s5;s7;s8;;s6;s13s17;d13;s9;s10;s12;s11s16;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.3345,2.4925,0;.8675,1.5027,0;5.1977,.9873,0;6.0697,2.4873,0;0,2.0104,0;4.3287,1.4925,0;5.2006,2.9924,0;6.0726,1.4821,0;3.47,2.995,0;5.1918,-.0127,0;7.5852,3.3623,0;6.0689,4.4911,0;1.735,2.0001,0;2.6025,2.4976,0;3.4729,3.995,0;0,3.0104,0;3.4605,.9963,0;6.9372,.9796,0;5.2021,3.9924,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.6918,-.0097,0;5.6918,-.0156,0;5.1889,-.5127,0;7.8352,2.9293,0;7.3352,3.7953,0;8.0182,3.6123,0;6.3182,4.0578,0;5.8195,4.9245,0;6.5023,4.7405,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,3.2604,0;3.4583,.4963,0;6.9357,.4796,0;
Duplicates	ChEBI190817
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190817.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190817.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190817.sdf