CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177951_p7 (94158)

Formula C₁₆H₂₃O₂

MW 247.36

InChIKey RJEBRGXXVDPTCM-PTVVYGTGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 4.6563

PSA 37.3

MR 78.9018

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.37465

PM7_Total_Energy_ev -2867.12026

PM7_Electronic_Energy_ev -17906.69711

PM7_Dipole_Debye 31.00878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.579

PM7_LUMO_Energy_ev 2.363

PM7_COSMO_Area_square_ang 340.66

PM7_COSMO_Volue_cubic_ang 353.8

PM7_Electron_Affinity_ev -2.363

PM7_Ionization_Energy_ev 4.579

PM7_Energy_Gap_ev 6.942

PM7_Global_Hardness_ev 3.471

PM7_Global_Softness_ev 0.28810141169691733

PM7_Chemical_Potential_ev -1.108

PM7_Electronigativity_ev 1.108

PM7_Back_Donation_Energy_ev -0.86775

PM7_Electrophilicity_ev 0.17684586574474215

OPENEYE_Name (2~{E},6~{Z},8~{Z},12~{E})-hexadeca-2,6,8,12-tetraenoate

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

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

InChI 1/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,8-11,14-15H,2-3,6-7,12-13H2,1H3,(H,17,18)/p-1/fC16H23O2/q-1

InChI_3D 1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,8-11,14-15H,2-3,6-7,12-13H2,1H3,(H,17,18)/b5-4+,9-8-,11-10-,15-14+

AuxInfo 1/1/N:10,16,15,8,7,14,12,5,2,1,4,11,13,6,3,9,17,18/E:(17,18)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCOO-HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w1;w2;w3;;w7;s3;;s4;s5;s6s11;s7s12;s8;s10s15;d9;s9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;2,3.4641,0;-.5,.866,0;-1.5,-.866,0;1,3.4641,0;-3,-3.4641,0;-2.5,-4.3301,0;2.5,4.3301,0;-4,-6.9282,0;0,1.7321,0;-2,-1.7321,0;.5,2.5981,0;-2.5,-2.5981,0;-3,-5.1962,0;-3.5,-6.0622,0;2,5.1962,0;3.5,4.3301,0;.5,0,0;-.25,-1.299,0;2.25,3.0311,0;-1,.866,0;-1.75,-.433,0;.75,3.8971,0;-3.5,-3.4641,0;-2,-4.3301,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.433,1.9821,0;.433,1.4821,0;-2.433,-1.4821,0;-1.567,-1.9821,0;.933,2.3481,0;.067,2.8481,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;

Duplicates ChEBI177951_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177951_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177951_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177951_p7.sdf

Formula	C₁₆H₂₃O₂
MW	247.36
InChIKey	RJEBRGXXVDPTCM-PTVVYGTGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	4.6563
PSA	37.3
MR	78.9018
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.37465
PM7_Total_Energy_ev	-2867.12026
PM7_Electronic_Energy_ev	-17906.69711
PM7_Dipole_Debye	31.00878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.579
PM7_LUMO_Energy_ev	2.363
PM7_COSMO_Area_square_ang	340.66
PM7_COSMO_Volue_cubic_ang	353.8
PM7_Electron_Affinity_ev	-2.363
PM7_Ionization_Energy_ev	4.579
PM7_Energy_Gap_ev	6.942
PM7_Global_Hardness_ev	3.471
PM7_Global_Softness_ev	0.28810141169691733
PM7_Chemical_Potential_ev	-1.108
PM7_Electronigativity_ev	1.108
PM7_Back_Donation_Energy_ev	-0.86775
PM7_Electrophilicity_ev	0.17684586574474215
OPENEYE_Name	(2~{E},6~{Z},8~{Z},12~{E})-hexadeca-2,6,8,12-tetraenoate
SMILES	C(=CCCC=CC(=O)[O-])C=CCCC=CCCC
Canonical_SMILES	CCC/C=C/CC/C=CC=C/CC/C=C/C(=O)O
InChI	1/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,8-11,14-15H,2-3,6-7,12-13H2,1H3,(H,17,18)/p-1/fC16H23O2/q-1
InChI_3D	1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,8-11,14-15H,2-3,6-7,12-13H2,1H3,(H,17,18)/b5-4+,9-8-,11-10-,15-14+
AuxInfo	1/1/N:10,16,15,8,7,14,12,5,2,1,4,11,13,6,3,9,17,18/E:(17,18)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCOO-HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w1;w2;w3;;w7;s3;;s4;s5;s6s11;s7s12;s8;s10s15;d9;s9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;2,3.4641,0;-.5,.866,0;-1.5,-.866,0;1,3.4641,0;-3,-3.4641,0;-2.5,-4.3301,0;2.5,4.3301,0;-4,-6.9282,0;0,1.7321,0;-2,-1.7321,0;.5,2.5981,0;-2.5,-2.5981,0;-3,-5.1962,0;-3.5,-6.0622,0;2,5.1962,0;3.5,4.3301,0;.5,0,0;-.25,-1.299,0;2.25,3.0311,0;-1,.866,0;-1.75,-.433,0;.75,3.8971,0;-3.5,-3.4641,0;-2,-4.3301,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.433,1.9821,0;.433,1.4821,0;-2.433,-1.4821,0;-1.567,-1.9821,0;.933,2.3481,0;.067,2.8481,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;
Duplicates	ChEBI177951_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177951_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177951_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177951_p7.sdf