CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190999 (104866)

Formula C₁₈H₁₈O₆

MW 330.34

InChIKey BXXKRESPUSMTEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.0197

PSA 85.22

MR 89.7705

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.20001

PM7_Total_Energy_ev -4223.95754

PM7_Electronic_Energy_ev -29841.7011

PM7_Dipole_Debye 4.34532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 345.45

PM7_COSMO_Volue_cubic_ang 386.44

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -4.823

PM7_Electronigativity_ev 4.823

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 2.9647373183787917

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

SMILES c1cc(c(cc1C=CC(=O)c2c(cc(cc2OC)OC)O)OC)O

Canonical_SMILES COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccc(c(c1)OC)O

InChI 1/C18H18O6/c1-22-12-9-15(21)18(17(10-12)24-3)14(20)7-5-11-4-6-13(19)16(8-11)23-2/h4-10,19,21H,1-3H3

InChI_3D 1S/C18H18O6/c1-22-12-9-15(21)18(17(10-12)24-3)14(20)7-5-11-4-6-13(19)16(8-11)23-2/h4-10,19,21H,1-3H3/b7-5+

AuxInfo 1/0/N:17,16,18,1,13,2,14,3,4,5,6,10,8,15,11,9,12,7,20,19,21,23,22,24/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;w13;s7s14;;;;d15;s8;s11;s9s16;s10s17;s12s18;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;5.1968,1.9965,0;6.0666,.4951,0;.8675,.4975,0;4.3316,.4925,0;-.8675,1.5027,0;0,2.0104,0;6.0651,1.5003,0;4.3301,1.4977,0;5.1999,-.0139,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;8.4455,1.8823,0;6.0681,-1.5126,0;3.4634,-1.0063,0;-1.735,2.0001,0;3.464,1.9976,0;0,3.0104,0;7.578,2.3797,0;5.2014,-1.0139,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.1961,2.4965,0;6.5007,.247,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;8.1968,1.4486,0;8.6943,2.3161,0;8.8793,1.6336,0;6.3175,-1.0792,0;5.8188,-1.946,0;6.5015,-1.762,0;-2.1673,1.7489,0;3.464,2.4976,0;

Duplicates ChEBI190999

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190999.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190999.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190999.sdf

Formula	C₁₈H₁₈O₆
MW	330.34
InChIKey	BXXKRESPUSMTEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.0197
PSA	85.22
MR	89.7705
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.20001
PM7_Total_Energy_ev	-4223.95754
PM7_Electronic_Energy_ev	-29841.7011
PM7_Dipole_Debye	4.34532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	345.45
PM7_COSMO_Volue_cubic_ang	386.44
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-4.823
PM7_Electronigativity_ev	4.823
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	2.9647373183787917
OPENEYE_Name	(~{E})-1-(2-hydroxy-4,6-dimethoxy-phenyl)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-en-1-one
SMILES	c1cc(c(cc1C=CC(=O)c2c(cc(cc2OC)OC)O)OC)O
Canonical_SMILES	COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccc(c(c1)OC)O
InChI	1/C18H18O6/c1-22-12-9-15(21)18(17(10-12)24-3)14(20)7-5-11-4-6-13(19)16(8-11)23-2/h4-10,19,21H,1-3H3
InChI_3D	1S/C18H18O6/c1-22-12-9-15(21)18(17(10-12)24-3)14(20)7-5-11-4-6-13(19)16(8-11)23-2/h4-10,19,21H,1-3H3/b7-5+
AuxInfo	1/0/N:17,16,18,1,13,2,14,3,4,5,6,10,8,15,11,9,12,7,20,19,21,23,22,24/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;w13;s7s14;;;;d15;s8;s11;s9s16;s10s17;s12s18;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;5.1968,1.9965,0;6.0666,.4951,0;.8675,.4975,0;4.3316,.4925,0;-.8675,1.5027,0;0,2.0104,0;6.0651,1.5003,0;4.3301,1.4977,0;5.1999,-.0139,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;8.4455,1.8823,0;6.0681,-1.5126,0;3.4634,-1.0063,0;-1.735,2.0001,0;3.464,1.9976,0;0,3.0104,0;7.578,2.3797,0;5.2014,-1.0139,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.1961,2.4965,0;6.5007,.247,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;8.1968,1.4486,0;8.6943,2.3161,0;8.8793,1.6336,0;6.3175,-1.0792,0;5.8188,-1.946,0;6.5015,-1.762,0;-2.1673,1.7489,0;3.464,2.4976,0;
Duplicates	ChEBI190999
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190999.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190999.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190999.sdf