CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190524 (104482)

Formula C₂₁H₂₄O₄

MW 340.42

InChIKey ZKMGTXATMBPTAL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 4.9546

PSA 58.92

MR 103.354

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.98078

PM7_Total_Energy_ev -4083.05294

PM7_Electronic_Energy_ev -30453.65885

PM7_Dipole_Debye 2.10809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 388.73

PM7_COSMO_Volue_cubic_ang 438.78

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.708301790839885

OPENEYE_Name 4-[(~{E})-2-[3,5-dimethoxy-4-[(~{E})-3-methylbut-1-enyl]phenyl]vinyl]benzene-1,2-diol

SMILES c1cc(c(cc1C=Cc2cc(c(c(c2)OC)C=CC(C)C)OC)O)O

Canonical_SMILES COc1cc(/C=C/c2ccc(c(c2)O)O)cc(c1/C=C/C(C)C)OC

InChI 1/C21H24O4/c1-14(2)5-9-17-20(24-3)12-16(13-21(17)25-4)7-6-15-8-10-18(22)19(23)11-15/h5-14,22-23H,1-4H3

InChI_3D 1S/C21H24O4/c1-14(2)5-9-17-20(24-3)12-16(13-21(17)25-4)7-6-15-8-10-18(22)19(23)11-15/h5-14,22-23H,1-4H3/b7-6+,9-5+

AuxInfo 1/0/N:17,18,19,20,16,13,14,1,15,2,3,4,5,21,6,7,8,9,12,10,11,22,23,24,25/E:(1,2)(3,4)(12,13)(20,21)(24,25)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;;s2;s4d8;d5s8;s3d9;s6;s7w13;s8;w15;;;;;s16s17s18;s9;s12;s10s19;s11s20;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4648,-1.0063,0;4.3368,.4938,0;.8675,.4975,0;3.4648,-.0063,0;5.2,-1.0113,0;-.8675,1.5027,0;4.328,-1.5113,0;5.2088,-.0062,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;6.0631,-1.5163,0;6.932,-1.0214,0;7.29,-2.3895,0;8.6582,-2.0315,0;3.4554,-3.0075,0;6.0792,1.4913,0;7.7951,-1.5265,0;-1.735,2.0001,0;0,3.0104,0;4.3236,-2.5113,0;6.0763,.4913,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0311,-1.255,0;4.3368,.9938,0;1.7321,-.5038,0;2.6003,.995,0;6.0601,-2.0163,0;6.9349,-.5214,0;7.7216,-2.6421,0;6.8585,-2.137,0;7.0375,-2.8211,0;8.9107,-1.6,0;8.4056,-2.4631,0;9.0897,-2.284,0;3.2073,-2.5735,0;3.7036,-3.4416,0;3.0213,-3.2557,0;5.5792,1.4928,0;6.5792,1.4899,0;6.0806,1.9913,0;8.0476,-1.0949,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI190524

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190524.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190524.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190524.sdf

Formula	C₂₁H₂₄O₄
MW	340.42
InChIKey	ZKMGTXATMBPTAL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	4.9546
PSA	58.92
MR	103.354
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.98078
PM7_Total_Energy_ev	-4083.05294
PM7_Electronic_Energy_ev	-30453.65885
PM7_Dipole_Debye	2.10809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	388.73
PM7_COSMO_Volue_cubic_ang	438.78
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.708301790839885
OPENEYE_Name	4-[(~{E})-2-[3,5-dimethoxy-4-[(~{E})-3-methylbut-1-enyl]phenyl]vinyl]benzene-1,2-diol
SMILES	c1cc(c(cc1C=Cc2cc(c(c(c2)OC)C=CC(C)C)OC)O)O
Canonical_SMILES	COc1cc(/C=C/c2ccc(c(c2)O)O)cc(c1/C=C/C(C)C)OC
InChI	1/C21H24O4/c1-14(2)5-9-17-20(24-3)12-16(13-21(17)25-4)7-6-15-8-10-18(22)19(23)11-15/h5-14,22-23H,1-4H3
InChI_3D	1S/C21H24O4/c1-14(2)5-9-17-20(24-3)12-16(13-21(17)25-4)7-6-15-8-10-18(22)19(23)11-15/h5-14,22-23H,1-4H3/b7-6+,9-5+
AuxInfo	1/0/N:17,18,19,20,16,13,14,1,15,2,3,4,5,21,6,7,8,9,12,10,11,22,23,24,25/E:(1,2)(3,4)(12,13)(20,21)(24,25)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;;s2;s4d8;d5s8;s3d9;s6;s7w13;s8;w15;;;;;s16s17s18;s9;s12;s10s19;s11s20;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4648,-1.0063,0;4.3368,.4938,0;.8675,.4975,0;3.4648,-.0063,0;5.2,-1.0113,0;-.8675,1.5027,0;4.328,-1.5113,0;5.2088,-.0062,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;6.0631,-1.5163,0;6.932,-1.0214,0;7.29,-2.3895,0;8.6582,-2.0315,0;3.4554,-3.0075,0;6.0792,1.4913,0;7.7951,-1.5265,0;-1.735,2.0001,0;0,3.0104,0;4.3236,-2.5113,0;6.0763,.4913,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0311,-1.255,0;4.3368,.9938,0;1.7321,-.5038,0;2.6003,.995,0;6.0601,-2.0163,0;6.9349,-.5214,0;7.7216,-2.6421,0;6.8585,-2.137,0;7.0375,-2.8211,0;8.9107,-1.6,0;8.4056,-2.4631,0;9.0897,-2.284,0;3.2073,-2.5735,0;3.7036,-3.4416,0;3.0213,-3.2557,0;5.5792,1.4928,0;6.5792,1.4899,0;6.0806,1.9913,0;8.0476,-1.0949,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI190524
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190524.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190524.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190524.sdf