CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180123 (96050)

Formula C₁₆H₂₆O

MW 234.38

InChIKey SXCDAEFYAJTNJF-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 -36.94122

PM7_Total_Energy_ev -2610.94617

PM7_Electronic_Energy_ev -18672.39404

PM7_Dipole_Debye 2.44616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev 0.209

PM7_COSMO_Area_square_ang 305.06

PM7_COSMO_Volue_cubic_ang 357.62

PM7_Electron_Affinity_ev -0.209

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 9.167

PM7_Global_Hardness_ev 4.5835

PM7_Global_Softness_ev 0.21817388458601505

PM7_Chemical_Potential_ev -4.3745

PM7_Electronigativity_ev 4.3745

PM7_Back_Donation_Energy_ev -1.145875

PM7_Electrophilicity_ev 2.087515026726301

OPENEYE_Name (7~{Z},11~{Z},13~{E})-hexadeca-7,11,13-trienal

SMILES C(=CCC)C=CCCC=CCCCCCC=O

Canonical_SMILES O=CCCCCC/C=CCC/C=CC=CCC

InChI 1/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,9-10,16H,2,7-8,11-15H2,1H3

InChI_3D 1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,9-10,16H,2,7-8,11-15H2,1H3/b4-3+,6-5-,10-9-

AuxInfo 1/0/N:8,9,3,1,2,4,10,11,5,6,12,14,16,15,13,7,17/rA:43nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3s8;s4;s5s10;s6;s7;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;-1.5,-4.3301,0;-2.5,-4.3301,0;-5.5,-9.5263,0;-2.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;-1,-3.4641,0;-3,-5.1962,0;-5,-8.6603,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-4,-6.9282,0;-6.5,-9.5263,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.25,-4.7631,0;-2.75,-3.8971,0;-5.25,-9.9593,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.433,-3.2141,0;-.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-3.567,-7.1782,0;-4.433,-6.6782,0;

Duplicates ChEBI180123

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180123.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180123.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180123.sdf

Formula	C₁₆H₂₆O
MW	234.38
InChIKey	SXCDAEFYAJTNJF-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	-36.94122
PM7_Total_Energy_ev	-2610.94617
PM7_Electronic_Energy_ev	-18672.39404
PM7_Dipole_Debye	2.44616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	0.209
PM7_COSMO_Area_square_ang	305.06
PM7_COSMO_Volue_cubic_ang	357.62
PM7_Electron_Affinity_ev	-0.209
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	9.167
PM7_Global_Hardness_ev	4.5835
PM7_Global_Softness_ev	0.21817388458601505
PM7_Chemical_Potential_ev	-4.3745
PM7_Electronigativity_ev	4.3745
PM7_Back_Donation_Energy_ev	-1.145875
PM7_Electrophilicity_ev	2.087515026726301
OPENEYE_Name	(7~{Z},11~{Z},13~{E})-hexadeca-7,11,13-trienal
SMILES	C(=CCC)C=CCCC=CCCCCCC=O
Canonical_SMILES	O=CCCCCC/C=CCC/C=CC=CCC
InChI	1/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,9-10,16H,2,7-8,11-15H2,1H3
InChI_3D	1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,9-10,16H,2,7-8,11-15H2,1H3/b4-3+,6-5-,10-9-
AuxInfo	1/0/N:8,9,3,1,2,4,10,11,5,6,12,14,16,15,13,7,17/rA:43nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3s8;s4;s5s10;s6;s7;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;-1.5,-4.3301,0;-2.5,-4.3301,0;-5.5,-9.5263,0;-2.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;-1,-3.4641,0;-3,-5.1962,0;-5,-8.6603,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-4,-6.9282,0;-6.5,-9.5263,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.25,-4.7631,0;-2.75,-3.8971,0;-5.25,-9.9593,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.433,-3.2141,0;-.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-3.567,-7.1782,0;-4.433,-6.6782,0;
Duplicates	ChEBI180123
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180123.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180123.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180123.sdf