CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193217_s0 (106588)

Formula C₁₉H₂₀O₅

MW 328.36

InChIKey DBNDQZBUOCZZOX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 3.321

PSA 101.15

MR 95.5778

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.62187

PM7_Total_Energy_ev -4079.23928

PM7_Electronic_Energy_ev -27969.61058

PM7_Dipole_Debye 1.16616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 367.62

PM7_COSMO_Volue_cubic_ang 400.09

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -4.6985

PM7_Electronigativity_ev 4.6985

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 2.7785905915670233

OPENEYE_Name 5-[(~{E})-2-(3,4-dihydroxyphenyl)vinyl]-2-[(~{E},3~{R})-4-hydroxy-3-methyl-but-1-enyl]benzene-1,3-diol

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

Canonical_SMILES OC[C@@H](/C=C/c1c(O)cc(cc1O)/C=C/c1ccc(c(c1)O)O)C

InChI 1/C19H20O5/c1-12(11-20)2-6-15-17(22)9-14(10-18(15)23)4-3-13-5-7-16(21)19(24)8-13/h2-10,12,20-24H,11H2,1H3

InChI_3D 1S/C19H20O5/c1-12(11-20)2-6-15-17(22)9-14(10-18(15)23)4-3-13-5-7-16(21)19(24)8-13/h2-10,12,20-24H,11H2,1H3/b4-3+,6-2+/t12-/m1/s1

AuxInfo 1/0/N:17,16,13,14,1,15,2,3,4,5,18,19,6,7,8,9,10,11,12,24,20,21,22,23/E:(9,10)(17,18)(22,23)/rA:44cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;;s2;s4d8;d5s8;s3d9;s6;s7w13;s8;w15;;;s16s17s18;s9;s10;s11;s12;s18;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;/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;8.6582,-2.0315,0;7.29,-2.3895,0;7.7951,-1.5265,0;-1.735,2.0001,0;4.3236,-2.5113,0;6.0763,.4913,0;0,3.0104,0;6.785,-3.2526,0;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;8.9107,-1.6,0;8.4056,-2.4631,0;9.0897,-2.284,0;7.7216,-2.6421,0;6.8585,-2.137,0;8.0476,-1.0949,0;-2.1673,1.7489,0;4.7556,-2.7632,0;6.0777,.9913,0;-.433,3.2604,0;7.0324,-3.6871,0;

Duplicates ChEBI193217_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193217_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193217_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193217_s0.sdf

Formula	C₁₉H₂₀O₅
MW	328.36
InChIKey	DBNDQZBUOCZZOX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	3.321
PSA	101.15
MR	95.5778
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.62187
PM7_Total_Energy_ev	-4079.23928
PM7_Electronic_Energy_ev	-27969.61058
PM7_Dipole_Debye	1.16616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	367.62
PM7_COSMO_Volue_cubic_ang	400.09
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-4.6985
PM7_Electronigativity_ev	4.6985
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	2.7785905915670233
OPENEYE_Name	5-[(~{E})-2-(3,4-dihydroxyphenyl)vinyl]-2-[(~{E},3~{R})-4-hydroxy-3-methyl-but-1-enyl]benzene-1,3-diol
SMILES	c1cc(c(cc1C=Cc2cc(c(c(c2)O)C=CC(C)CO)O)O)O
Canonical_SMILES	OC[C@@H](/C=C/c1c(O)cc(cc1O)/C=C/c1ccc(c(c1)O)O)C
InChI	1/C19H20O5/c1-12(11-20)2-6-15-17(22)9-14(10-18(15)23)4-3-13-5-7-16(21)19(24)8-13/h2-10,12,20-24H,11H2,1H3
InChI_3D	1S/C19H20O5/c1-12(11-20)2-6-15-17(22)9-14(10-18(15)23)4-3-13-5-7-16(21)19(24)8-13/h2-10,12,20-24H,11H2,1H3/b4-3+,6-2+/t12-/m1/s1
AuxInfo	1/0/N:17,16,13,14,1,15,2,3,4,5,18,19,6,7,8,9,10,11,12,24,20,21,22,23/E:(9,10)(17,18)(22,23)/rA:44cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;;s2;s4d8;d5s8;s3d9;s6;s7w13;s8;w15;;;s16s17s18;s9;s10;s11;s12;s18;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;/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;8.6582,-2.0315,0;7.29,-2.3895,0;7.7951,-1.5265,0;-1.735,2.0001,0;4.3236,-2.5113,0;6.0763,.4913,0;0,3.0104,0;6.785,-3.2526,0;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;8.9107,-1.6,0;8.4056,-2.4631,0;9.0897,-2.284,0;7.7216,-2.6421,0;6.8585,-2.137,0;8.0476,-1.0949,0;-2.1673,1.7489,0;4.7556,-2.7632,0;6.0777,.9913,0;-.433,3.2604,0;7.0324,-3.6871,0;
Duplicates	ChEBI193217_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193217_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193217_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193217_s0.sdf