CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180122 (96049)

Formula C₁₆H₂₆O

MW 234.38

InChIKey FEMMLZBDOKRYQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 4.9946

PSA 17.07

MR 77.804

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.17641

PM7_Total_Energy_ev -2611.01555

PM7_Electronic_Energy_ev -18369.90921

PM7_Dipole_Debye 3.08851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev 0.184

PM7_COSMO_Area_square_ang 314.03

PM7_COSMO_Volue_cubic_ang 359.69

PM7_Electron_Affinity_ev -0.184

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 9.187

PM7_Global_Hardness_ev 4.5935

PM7_Global_Softness_ev 0.21769892239033417

PM7_Chemical_Potential_ev -4.4095

PM7_Electronigativity_ev 4.4095

PM7_Back_Donation_Energy_ev -1.148375

PM7_Electrophilicity_ev 2.1164352073582235

OPENEYE_Name (4~{E},6~{E},11~{Z})-hexadeca-4,6,11-trienal

SMILES C(=CCCC=O)C=CCCCC=CCCCC

Canonical_SMILES CCCC/C=CCCC/C=C/C=C/CCC=O

InChI 1/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,10-13,16H,2-4,7-9,14-15H2,1H3

InChI_3D 1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,10-13,16H,2-4,7-9,14-15H2,1H3/b6-5-,11-10+,13-12+

AuxInfo 1/0/N:8,14,16,12,6,5,11,15,10,4,2,1,3,9,13,7,17/rA:43nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3;s4;s5;s6;s7s9;s8;s10s11;s12s14;d7;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,-4.3301,0;-3,-5.1962,0;1,3.4641,0;-5,-8.6603,0;0,1.7321,0;-2,-1.7321,0;-3,-3.4641,0;-3.5,-6.0622,0;.5,2.5981,0;-4.5,-7.7942,0;-2.5,-2.5981,0;-4,-6.9282,0;2,3.4641,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-4,-4.3301,0;-2.5,-5.1962,0;.75,3.8971,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.433,1.9821,0;.433,1.4821,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;.933,2.3481,0;.067,2.8481,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;

Duplicates ChEBI180122;ChEBI180125

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180122.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180122.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180122.sdf

Formula	C₁₆H₂₆O
MW	234.38
InChIKey	FEMMLZBDOKRYQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	4.9946
PSA	17.07
MR	77.804
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.17641
PM7_Total_Energy_ev	-2611.01555
PM7_Electronic_Energy_ev	-18369.90921
PM7_Dipole_Debye	3.08851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	0.184
PM7_COSMO_Area_square_ang	314.03
PM7_COSMO_Volue_cubic_ang	359.69
PM7_Electron_Affinity_ev	-0.184
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	9.187
PM7_Global_Hardness_ev	4.5935
PM7_Global_Softness_ev	0.21769892239033417
PM7_Chemical_Potential_ev	-4.4095
PM7_Electronigativity_ev	4.4095
PM7_Back_Donation_Energy_ev	-1.148375
PM7_Electrophilicity_ev	2.1164352073582235
OPENEYE_Name	(4~{E},6~{E},11~{Z})-hexadeca-4,6,11-trienal
SMILES	C(=CCCC=O)C=CCCCC=CCCCC
Canonical_SMILES	CCCC/C=CCCC/C=C/C=C/CCC=O
InChI	1/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,10-13,16H,2-4,7-9,14-15H2,1H3
InChI_3D	1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,10-13,16H,2-4,7-9,14-15H2,1H3/b6-5-,11-10+,13-12+
AuxInfo	1/0/N:8,14,16,12,6,5,11,15,10,4,2,1,3,9,13,7,17/rA:43nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3;s4;s5;s6;s7s9;s8;s10s11;s12s14;d7;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,-4.3301,0;-3,-5.1962,0;1,3.4641,0;-5,-8.6603,0;0,1.7321,0;-2,-1.7321,0;-3,-3.4641,0;-3.5,-6.0622,0;.5,2.5981,0;-4.5,-7.7942,0;-2.5,-2.5981,0;-4,-6.9282,0;2,3.4641,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-4,-4.3301,0;-2.5,-5.1962,0;.75,3.8971,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.433,1.9821,0;.433,1.4821,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-3.933,-5.8122,0;-3.067,-6.3122,0;.933,2.3481,0;.067,2.8481,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;
Duplicates	ChEBI180122;ChEBI180125
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180122.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180122.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180122.sdf