CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195373 (108478)

Formula C₁₇H₂₇O₃

MW 279.4

InChIKey SCXMUVBSXXXHLO-NSOXZNFBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 14

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 4.6734

PSA 54.37

MR 84.8568

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.68612

PM7_Total_Energy_ev -3340.92294

PM7_Electronic_Energy_ev -25378.1077

PM7_Dipole_Debye 10.14371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.642

PM7_LUMO_Energy_ev 3.412

PM7_COSMO_Area_square_ang 316.76

PM7_COSMO_Volue_cubic_ang 401.42

PM7_Electron_Affinity_ev -3.412

PM7_Ionization_Energy_ev 4.642

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -0.615

PM7_Electronigativity_ev 0.615

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 0.04696113732306928

OPENEYE_Name (5~{Z},8~{E})-12-oxoheptadeca-5,8-dienoate

SMILES C(=CCCC(=O)CCCCC)CC=CCCCC(=O)[O-]

Canonical_SMILES CCCCCC(=O)CC/C=C/C/C=CCCCC(=O)O

InChI 1/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8H,2-4,9-15H2,1H3,(H,19,20)/p-1/fC17H27O3/q-1

InChI_3D 1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8H,2-4,9-15H2,1H3,(H,19,20)/b7-5-,8-6+

AuxInfo 1/1/N:7,14,17,8,2,1,4,3,10,16,9,15,12,11,13,5,6,19,18,20/E:(19,20)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5s9;s5;s6;s7;s10s13;s12;s14s16;s6;d5;d6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;1,-3.4641,0;-2.5,6.0622,0;6,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-2.5981,0;2,-3.4641,0;-2,5.1962,0;5,-3.4641,0;-1.5,4.3301,0;3,-3.4641,0;4,-3.4641,0;-3.5,6.0622,0;.5,-4.3301,0;-2,6.9282,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;6,-3.9641,0;6,-2.9641,0;6.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-2.8481,0;.933,-2.3481,0;2,-3.9641,0;2,-2.9641,0;-1.567,5.4462,0;-2.433,4.9462,0;5,-2.9641,0;5,-3.9641,0;-1.933,4.0801,0;-1.067,4.5801,0;3,-3.9641,0;3,-2.9641,0;4,-2.9641,0;4,-3.9641,0;

Duplicates ChEBI195373

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195373.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195373.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195373.sdf

Formula	C₁₇H₂₇O₃
MW	279.4
InChIKey	SCXMUVBSXXXHLO-NSOXZNFBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	14
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	4.6734
PSA	54.37
MR	84.8568
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.68612
PM7_Total_Energy_ev	-3340.92294
PM7_Electronic_Energy_ev	-25378.1077
PM7_Dipole_Debye	10.14371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.642
PM7_LUMO_Energy_ev	3.412
PM7_COSMO_Area_square_ang	316.76
PM7_COSMO_Volue_cubic_ang	401.42
PM7_Electron_Affinity_ev	-3.412
PM7_Ionization_Energy_ev	4.642
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-0.615
PM7_Electronigativity_ev	0.615
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	0.04696113732306928
OPENEYE_Name	(5~{Z},8~{E})-12-oxoheptadeca-5,8-dienoate
SMILES	C(=CCCC(=O)CCCCC)CC=CCCCC(=O)[O-]
Canonical_SMILES	CCCCCC(=O)CC/C=C/C/C=CCCCC(=O)O
InChI	1/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8H,2-4,9-15H2,1H3,(H,19,20)/p-1/fC17H27O3/q-1
InChI_3D	1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8H,2-4,9-15H2,1H3,(H,19,20)/b7-5-,8-6+
AuxInfo	1/1/N:7,14,17,8,2,1,4,3,10,16,9,15,12,11,13,5,6,19,18,20/E:(19,20)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5s9;s5;s6;s7;s10s13;s12;s14s16;s6;d5;d6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;1,-3.4641,0;-2.5,6.0622,0;6,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-2.5981,0;2,-3.4641,0;-2,5.1962,0;5,-3.4641,0;-1.5,4.3301,0;3,-3.4641,0;4,-3.4641,0;-3.5,6.0622,0;.5,-4.3301,0;-2,6.9282,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;6,-3.9641,0;6,-2.9641,0;6.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-2.8481,0;.933,-2.3481,0;2,-3.9641,0;2,-2.9641,0;-1.567,5.4462,0;-2.433,4.9462,0;5,-2.9641,0;5,-3.9641,0;-1.933,4.0801,0;-1.067,4.5801,0;3,-3.9641,0;3,-2.9641,0;4,-2.9641,0;4,-3.9641,0;
Duplicates	ChEBI195373
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195373.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195373.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195373.sdf