CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183478 (98292)

Formula C₁₉H₂₀O₅

MW 328.36

InChIKey VWHYFMQKJYFLCC-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 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 3.1997

PSA 97.99

MR 92.555

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.41682

PM7_Total_Energy_ev -4079.69009

PM7_Electronic_Energy_ev -31620.20529

PM7_Dipole_Debye 4.79737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.693

PM7_LUMO_Energy_ev -0.175

PM7_COSMO_Area_square_ang 317.32

PM7_COSMO_Volue_cubic_ang 405.82

PM7_Electron_Affinity_ev 0.175

PM7_Ionization_Energy_ev 8.693

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -4.434

PM7_Electronigativity_ev 4.434

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 2.3080953275416762

OPENEYE_Name (~{E})-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one

SMILES c1cc(c(cc1CCC=CC(=O)CCc2ccc(c(c2)O)O)O)O

Canonical_SMILES O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O

InChI 1/C19H20O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h2,4,6-7,9-12,21-24H,1,3,5,8H2

InChI_3D 1S/C19H20O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h2,4,6-7,9-12,21-24H,1,3,5,8H2/b4-2+

AuxInfo 1/0/N:18,14,16,13,17,1,2,19,3,4,5,6,7,8,15,9,10,11,12,20,21,22,23,24/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;w13;s13;s7;s8;s14s16;s15s17;d15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s24;/rC:;5.1875,-6.01,0;-.8675,.4975,0;5.1904,-7.0101,0;.8675,1.5027,0;3.4524,-6.0101,0;.8675,.4975,0;4.3229,-5.5075,0;-.8675,1.5027,0;4.3199,-7.5127,0;0,2.0104,0;3.4464,-7.0152,0;3.4619,-2.0063,0;3.4634,-1.0063,0;4.3272,-2.5075,0;1.7328,-.0038,0;4.3243,-4.5075,0;2.5981,-.505,0;4.3258,-3.5075,0;5.194,-2.0088,0;-1.735,2.0001,0;4.3228,-8.5127,0;0,3.0104,0;2.5804,-7.5152,0;0,-.5,0;5.6205,-5.76,0;-1.3001,.2469,0;5.6238,-7.2594,0;1.3012,1.7514,0;3.0201,-5.7588,0;3.0286,-2.2556,0;3.8968,-.7569,0;1.9834,.4289,0;1.4822,-.4364,0;3.8243,-4.5068,0;4.8243,-4.5082,0;2.3475,-.9377,0;2.8487,-.0724,0;4.8258,-3.5082,0;3.8258,-3.5068,0;-2.1673,1.7489,0;4.7566,-8.7614,0;-.433,3.2604,0;2.5804,-8.0152,0;

Duplicates ChEBI183478

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183478.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183478.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183478.sdf

Formula	C₁₉H₂₀O₅
MW	328.36
InChIKey	VWHYFMQKJYFLCC-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	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	3.1997
PSA	97.99
MR	92.555
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.41682
PM7_Total_Energy_ev	-4079.69009
PM7_Electronic_Energy_ev	-31620.20529
PM7_Dipole_Debye	4.79737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.693
PM7_LUMO_Energy_ev	-0.175
PM7_COSMO_Area_square_ang	317.32
PM7_COSMO_Volue_cubic_ang	405.82
PM7_Electron_Affinity_ev	0.175
PM7_Ionization_Energy_ev	8.693
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-4.434
PM7_Electronigativity_ev	4.434
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	2.3080953275416762
OPENEYE_Name	(~{E})-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one
SMILES	c1cc(c(cc1CCC=CC(=O)CCc2ccc(c(c2)O)O)O)O
Canonical_SMILES	O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O
InChI	1/C19H20O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h2,4,6-7,9-12,21-24H,1,3,5,8H2
InChI_3D	1S/C19H20O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h2,4,6-7,9-12,21-24H,1,3,5,8H2/b4-2+
AuxInfo	1/0/N:18,14,16,13,17,1,2,19,3,4,5,6,7,8,15,9,10,11,12,20,21,22,23,24/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;w13;s13;s7;s8;s14s16;s15s17;d15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s24;/rC:;5.1875,-6.01,0;-.8675,.4975,0;5.1904,-7.0101,0;.8675,1.5027,0;3.4524,-6.0101,0;.8675,.4975,0;4.3229,-5.5075,0;-.8675,1.5027,0;4.3199,-7.5127,0;0,2.0104,0;3.4464,-7.0152,0;3.4619,-2.0063,0;3.4634,-1.0063,0;4.3272,-2.5075,0;1.7328,-.0038,0;4.3243,-4.5075,0;2.5981,-.505,0;4.3258,-3.5075,0;5.194,-2.0088,0;-1.735,2.0001,0;4.3228,-8.5127,0;0,3.0104,0;2.5804,-7.5152,0;0,-.5,0;5.6205,-5.76,0;-1.3001,.2469,0;5.6238,-7.2594,0;1.3012,1.7514,0;3.0201,-5.7588,0;3.0286,-2.2556,0;3.8968,-.7569,0;1.9834,.4289,0;1.4822,-.4364,0;3.8243,-4.5068,0;4.8243,-4.5082,0;2.3475,-.9377,0;2.8487,-.0724,0;4.8258,-3.5082,0;3.8258,-3.5068,0;-2.1673,1.7489,0;4.7566,-8.7614,0;-.433,3.2604,0;2.5804,-8.0152,0;
Duplicates	ChEBI183478
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183478.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183478.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183478.sdf