CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181365_t0 (96941)

Formula C₁₆H₂₀O₄

MW 276.33

InChIKey NTKDMBBQTDNBSR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.7023

PSA 77.76

MR 80.3328

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.00727

PM7_Total_Energy_ev -3416.26203

PM7_Electronic_Energy_ev -21752.69203

PM7_Dipole_Debye 2.96512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 331.84

PM7_COSMO_Volue_cubic_ang 347.28

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 3.1513346693386772

OPENEYE_Name (1~{E},3~{Z})-1-(3,4-dihydroxyphenyl)-3-hydroxy-deca-1,3-dien-5-one

SMILES c1cc(c(cc1C=CC(=CC(=O)CCCCC)O)O)O

Canonical_SMILES CCCCCC(=O)/C=C(/C=C/c1ccc(c(c1)O)O)O

InChI 1/C16H20O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h6-11,18-20H,2-5H2,1H3

InChI_3D 1S/C16H20O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h6-11,18-20H,2-5H2,1H3/b8-6+,14-11-

AuxInfo 1/0/N:12,14,16,15,13,7,1,8,2,3,9,4,11,10,5,6,17,20,18,19/rA:40nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;s8w9;s9;;s11;s12;s13;s14s15;d11;s5;s6;s10;s1;s2;s3;s7;s8;s9;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4634,-1.0063,0;3.4648,-.0063,0;4.3287,-1.5075,0;8.6624,.9862,0;5.1954,-1.0088,0;7.7957,.4874,0;6.0622,-.51,0;6.9289,-.0113,0;4.3272,-2.5075,0;-1.735,2.0001,0;0,3.0104,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.03,-1.2556,0;8.9118,.5528,0;8.4131,1.4196,0;9.0958,1.2356,0;5.4448,-1.4422,0;4.9461,-.5754,0;7.5463,.9208,0;8.0451,.0541,0;6.3116,-.9434,0;5.8128,-.0767,0;6.6796,.4221,0;7.1783,-.4447,0;-2.1673,1.7489,0;-.433,3.2604,0;4.3323,.9925,0;

Duplicates ChEBI181365_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181365_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181365_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181365_t0.sdf

Formula	C₁₆H₂₀O₄
MW	276.33
InChIKey	NTKDMBBQTDNBSR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.7023
PSA	77.76
MR	80.3328
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.00727
PM7_Total_Energy_ev	-3416.26203
PM7_Electronic_Energy_ev	-21752.69203
PM7_Dipole_Debye	2.96512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	331.84
PM7_COSMO_Volue_cubic_ang	347.28
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	3.1513346693386772
OPENEYE_Name	(1~{E},3~{Z})-1-(3,4-dihydroxyphenyl)-3-hydroxy-deca-1,3-dien-5-one
SMILES	c1cc(c(cc1C=CC(=CC(=O)CCCCC)O)O)O
Canonical_SMILES	CCCCCC(=O)/C=C(/C=C/c1ccc(c(c1)O)O)O
InChI	1/C16H20O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h6-11,18-20H,2-5H2,1H3
InChI_3D	1S/C16H20O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h6-11,18-20H,2-5H2,1H3/b8-6+,14-11-
AuxInfo	1/0/N:12,14,16,15,13,7,1,8,2,3,9,4,11,10,5,6,17,20,18,19/rA:40nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;s8w9;s9;;s11;s12;s13;s14s15;d11;s5;s6;s10;s1;s2;s3;s7;s8;s9;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4634,-1.0063,0;3.4648,-.0063,0;4.3287,-1.5075,0;8.6624,.9862,0;5.1954,-1.0088,0;7.7957,.4874,0;6.0622,-.51,0;6.9289,-.0113,0;4.3272,-2.5075,0;-1.735,2.0001,0;0,3.0104,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.03,-1.2556,0;8.9118,.5528,0;8.4131,1.4196,0;9.0958,1.2356,0;5.4448,-1.4422,0;4.9461,-.5754,0;7.5463,.9208,0;8.0451,.0541,0;6.3116,-.9434,0;5.8128,-.0767,0;6.6796,.4221,0;7.1783,-.4447,0;-2.1673,1.7489,0;-.433,3.2604,0;4.3323,.9925,0;
Duplicates	ChEBI181365_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181365_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181365_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181365_t0.sdf