CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179325_t0 (95332)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey XLYLQUQHYUOPIW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 12

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 2

HB_Donor 0

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 4.52

logP 4.0654

PSA 34.14

MR 69.812

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.31445

PM7_Total_Energy_ev -2662.34106

PM7_Electronic_Energy_ev -16608.57704

PM7_Dipole_Debye 3.50478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.249

PM7_LUMO_Energy_ev 0.131

PM7_COSMO_Area_square_ang 320.86

PM7_COSMO_Volue_cubic_ang 327.79

PM7_Electron_Affinity_ev -0.131

PM7_Ionization_Energy_ev 10.249

PM7_Energy_Gap_ev 10.38

PM7_Global_Hardness_ev 5.19

PM7_Global_Softness_ev 0.1926782273603083

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -1.2975

PM7_Electrophilicity_ev 2.4656532755298652

OPENEYE_Name 3-oxotetradecanal

SMILES C(=O)CC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)CC=O

InChI 1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3

InChI_3D 1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3

AuxInfo 1/0/N:3,6,8,10,12,14,13,11,9,7,5,4,1,2,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12s13;d1;d2;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-1,-1.7321,0;4.5,-11.2583,0;-.5,-.866,0;-.5,-2.5981,0;4,-10.3923,0;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;1,0,0;-2,-1.7321,0;-.25,.433,0;4.933,-11.0083,0;4.067,-11.5083,0;4.75,-11.6913,0;-.067,-1.116,0;-.933,-.616,0;-.067,-2.3481,0;-.933,-2.8481,0;3.567,-10.6423,0;4.433,-10.1423,0;.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 ChEBI179325_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179325_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179325_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179325_t0.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	XLYLQUQHYUOPIW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	12
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	2
HB_Donor	0
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	4.52
logP	4.0654
PSA	34.14
MR	69.812
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.31445
PM7_Total_Energy_ev	-2662.34106
PM7_Electronic_Energy_ev	-16608.57704
PM7_Dipole_Debye	3.50478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.249
PM7_LUMO_Energy_ev	0.131
PM7_COSMO_Area_square_ang	320.86
PM7_COSMO_Volue_cubic_ang	327.79
PM7_Electron_Affinity_ev	-0.131
PM7_Ionization_Energy_ev	10.249
PM7_Energy_Gap_ev	10.38
PM7_Global_Hardness_ev	5.19
PM7_Global_Softness_ev	0.1926782273603083
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-1.2975
PM7_Electrophilicity_ev	2.4656532755298652
OPENEYE_Name	3-oxotetradecanal
SMILES	C(=O)CC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)CC=O
InChI	1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3
InChI_3D	1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3
AuxInfo	1/0/N:3,6,8,10,12,14,13,11,9,7,5,4,1,2,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12s13;d1;d2;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-1,-1.7321,0;4.5,-11.2583,0;-.5,-.866,0;-.5,-2.5981,0;4,-10.3923,0;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;1,0,0;-2,-1.7321,0;-.25,.433,0;4.933,-11.0083,0;4.067,-11.5083,0;4.75,-11.6913,0;-.067,-1.116,0;-.933,-.616,0;-.067,-2.3481,0;-.933,-2.8481,0;3.567,-10.6423,0;4.433,-10.1423,0;.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	ChEBI179325_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179325_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179325_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179325_t0.sdf