CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187839 (102239)

Formula C₁₆H₂₄O₄

MW 280.36

InChIKey NUHFPEGLUIBUQT-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 3.9909

PSA 63.6

MR 80.6608

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.71808

PM7_Total_Energy_ev -3470.84509

PM7_Electronic_Energy_ev -22422.10874

PM7_Dipole_Debye 3.78365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 365.16

PM7_COSMO_Volue_cubic_ang 376.51

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 8.118

PM7_Global_Hardness_ev 4.059

PM7_Global_Softness_ev 0.2463661000246366

PM7_Chemical_Potential_ev -5.163

PM7_Electronigativity_ev 5.163

PM7_Back_Donation_Energy_ev -1.01475

PM7_Electrophilicity_ev 3.2836374722838135

OPENEYE_Name (2~{E},4~{E},6~{Z})-7-acetoxytetradeca-2,4,6-trienoic acid

SMILES C(=CC=C(CCCCCCC)OC(=O)C)C=CC(=O)O

Canonical_SMILES CC(=O)O/C(=CC=CC=CC(=O)O)/CCCCCCC

InChI 1/C16H24O4/c1-3-4-5-6-8-11-15(20-14(2)17)12-9-7-10-13-16(18)19/h7,9-10,12-13H,3-6,8,11H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H24O4/c1-3-4-5-6-8-11-15(20-14(2)17)12-9-7-10-13-16(18)19/h7,9-10,12-13H,3-6,8,11H2,1-2H3,(H,18,19)/b9-7+,13-10+,15-12-

AuxInfo 1/1/N:10,9,12,14,16,15,1,13,2,3,11,5,4,8,6,7,18,17,19,20/E:(18,19)/F:10,9,12,14,16,15,1,13,2,3,11,5,4,8,6,7,18,19,17,20/rA:44nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;;s8;;s6;s10;s11;s12;s13;s14s15;d7;d8;s7;s6s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;-2,-3.4641,0;-3,-3.4641,0;3,-8.6603,0;0,-3.4641,0;2.5,-7.7942,0;.5,-4.3301,0;2,-6.9282,0;1,-5.1962,0;1.5,-6.0622,0;-1.5,2.5981,0;-1.5,-4.3301,0;0,3.4641,0;-1.5,-2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,1.7321,0;.5,-1.7321,0;-3,-2.9641,0;-3,-3.9641,0;-3.5,-3.4641,0;2.567,-8.9103,0;3.433,-8.4103,0;3.25,-9.0933,0;-.433,-3.7141,0;.433,-3.2141,0;2.933,-7.5442,0;2.067,-8.0442,0;.067,-4.5801,0;.933,-4.0801,0;2.433,-6.6782,0;1.567,-7.1782,0;.567,-5.4462,0;1.433,-4.9462,0;1.933,-5.8122,0;1.067,-6.3122,0;-.25,3.8971,0;

Duplicates ChEBI187839

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187839.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187839.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187839.sdf

Formula	C₁₆H₂₄O₄
MW	280.36
InChIKey	NUHFPEGLUIBUQT-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	3.9909
PSA	63.6
MR	80.6608
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.71808
PM7_Total_Energy_ev	-3470.84509
PM7_Electronic_Energy_ev	-22422.10874
PM7_Dipole_Debye	3.78365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	365.16
PM7_COSMO_Volue_cubic_ang	376.51
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	8.118
PM7_Global_Hardness_ev	4.059
PM7_Global_Softness_ev	0.2463661000246366
PM7_Chemical_Potential_ev	-5.163
PM7_Electronigativity_ev	5.163
PM7_Back_Donation_Energy_ev	-1.01475
PM7_Electrophilicity_ev	3.2836374722838135
OPENEYE_Name	(2~{E},4~{E},6~{Z})-7-acetoxytetradeca-2,4,6-trienoic acid
SMILES	C(=CC=C(CCCCCCC)OC(=O)C)C=CC(=O)O
Canonical_SMILES	CC(=O)O/C(=CC=CC=CC(=O)O)/CCCCCCC
InChI	1/C16H24O4/c1-3-4-5-6-8-11-15(20-14(2)17)12-9-7-10-13-16(18)19/h7,9-10,12-13H,3-6,8,11H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H24O4/c1-3-4-5-6-8-11-15(20-14(2)17)12-9-7-10-13-16(18)19/h7,9-10,12-13H,3-6,8,11H2,1-2H3,(H,18,19)/b9-7+,13-10+,15-12-
AuxInfo	1/1/N:10,9,12,14,16,15,1,13,2,3,11,5,4,8,6,7,18,17,19,20/E:(18,19)/F:10,9,12,14,16,15,1,13,2,3,11,5,4,8,6,7,18,19,17,20/rA:44nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;;s8;;s6;s10;s11;s12;s13;s14s15;d7;d8;s7;s6s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;-2,-3.4641,0;-3,-3.4641,0;3,-8.6603,0;0,-3.4641,0;2.5,-7.7942,0;.5,-4.3301,0;2,-6.9282,0;1,-5.1962,0;1.5,-6.0622,0;-1.5,2.5981,0;-1.5,-4.3301,0;0,3.4641,0;-1.5,-2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,1.7321,0;.5,-1.7321,0;-3,-2.9641,0;-3,-3.9641,0;-3.5,-3.4641,0;2.567,-8.9103,0;3.433,-8.4103,0;3.25,-9.0933,0;-.433,-3.7141,0;.433,-3.2141,0;2.933,-7.5442,0;2.067,-8.0442,0;.067,-4.5801,0;.933,-4.0801,0;2.433,-6.6782,0;1.567,-7.1782,0;.567,-5.4462,0;1.433,-4.9462,0;1.933,-5.8122,0;1.067,-6.3122,0;-.25,3.8971,0;
Duplicates	ChEBI187839
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187839.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187839.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187839.sdf