CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180120 (96048)

Formula C₁₆H₂₆O

MW 234.38

InChIKey QXMRYABYXKUWCX-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 1

XLogP3 0

XLogP 5.42

logP 4.9946

PSA 17.07

MR 77.804

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.99868

PM7_Total_Energy_ev -2611.14568

PM7_Electronic_Energy_ev -18786.8611

PM7_Dipole_Debye 3.08966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.347

PM7_COSMO_Area_square_ang 305.45

PM7_COSMO_Volue_cubic_ang 357.86

PM7_Electron_Affinity_ev 0.347

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 2.4494167863984675

OPENEYE_Name (10~{E},12~{E},14~{E})-hexadeca-10,12,14-trienal

SMILES C(=CC=CCCCCCCCCC=O)C=CC

Canonical_SMILES O=CCCCCCCCC/C=C/C=C/C=C/C

InChI 1/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-7,16H,8-15H2,1H3

InChI_3D 1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-7,16H,8-15H2,1H3/b3-2+,5-4+,7-6+

AuxInfo 1/0/N:8,5,3,1,2,4,6,9,11,13,15,16,14,12,10,7,17/rA:43nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;s5;s6;s7;s9;s10;s11;s12;s13;s14s15;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;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;4,-10.3923,0;1,1.7321,0;0,-3.4641,0;3.5,-9.5263,0;.5,-4.3301,0;3,-8.6603,0;1,-5.1962,0;2.5,-7.7942,0;1.5,-6.0622,0;2,-6.9282,0;3.5,-11.2583,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.25,2.1651,0;-1,-2.5981,0;4.5,-10.3923,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;.433,-3.2141,0;-.433,-3.7141,0;3.067,-9.7763,0;3.933,-9.2763,0;.933,-4.0801,0;.067,-4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;

Duplicates ChEBI180120;ChEBI180121

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180120.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180120.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180120.sdf

Formula	C₁₆H₂₆O
MW	234.38
InChIKey	QXMRYABYXKUWCX-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	1
XLogP3	0
XLogP	5.42
logP	4.9946
PSA	17.07
MR	77.804
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.99868
PM7_Total_Energy_ev	-2611.14568
PM7_Electronic_Energy_ev	-18786.8611
PM7_Dipole_Debye	3.08966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.347
PM7_COSMO_Area_square_ang	305.45
PM7_COSMO_Volue_cubic_ang	357.86
PM7_Electron_Affinity_ev	0.347
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	2.4494167863984675
OPENEYE_Name	(10~{E},12~{E},14~{E})-hexadeca-10,12,14-trienal
SMILES	C(=CC=CCCCCCCCCC=O)C=CC
Canonical_SMILES	O=CCCCCCCCC/C=C/C=C/C=C/C
InChI	1/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-7,16H,8-15H2,1H3
InChI_3D	1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-7,16H,8-15H2,1H3/b3-2+,5-4+,7-6+
AuxInfo	1/0/N:8,5,3,1,2,4,6,9,11,13,15,16,14,12,10,7,17/rA:43nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;s5;s6;s7;s9;s10;s11;s12;s13;s14s15;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;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;4,-10.3923,0;1,1.7321,0;0,-3.4641,0;3.5,-9.5263,0;.5,-4.3301,0;3,-8.6603,0;1,-5.1962,0;2.5,-7.7942,0;1.5,-6.0622,0;2,-6.9282,0;3.5,-11.2583,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.25,2.1651,0;-1,-2.5981,0;4.5,-10.3923,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;.433,-3.2141,0;-.433,-3.7141,0;3.067,-9.7763,0;3.933,-9.2763,0;.933,-4.0801,0;.067,-4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;
Duplicates	ChEBI180120;ChEBI180121
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180120.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180120.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180120.sdf