CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179325_t1 (95333)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey WVCVPAFHDRMVFB-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 4.5481

PSA 37.3

MR 70.7098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.80663

PM7_Total_Energy_ev -2662.01087

PM7_Electronic_Energy_ev -16606.21124

PM7_Dipole_Debye 5.08313

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.879

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 321.53

PM7_COSMO_Volue_cubic_ang 330.69

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 9.879

PM7_Energy_Gap_ev 9.71

PM7_Global_Hardness_ev 4.855

PM7_Global_Softness_ev 0.2059732234809475

PM7_Chemical_Potential_ev -5.024

PM7_Electronigativity_ev 5.024

PM7_Back_Donation_Energy_ev -1.21375

PM7_Electrophilicity_ev 2.59944140061792

OPENEYE_Name (~{Z})-1-hydroxytetradec-1-en-3-one

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

Canonical_SMILES CCCCCCCCCCCC(=O)/C=CO

InChI 1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h12-13,15H,2-11H2,1H3

InChI_3D 1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h12-13,15H,2-11H2,1H3/b13-12-

AuxInfo 1/0/N:3,6,8,10,12,14,13,11,9,7,5,4,1,2,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1s2;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12s13;s1;d2;s1;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;0,-1.7321,0;11,-1.732,0;-.5,-.866,0;1,-1.7321,0;10,-1.732,0;2,-1.7321,0;9,-1.732,0;3,-1.7321,0;8,-1.732,0;4,-1.7321,0;7,-1.732,0;5,-1.732,0;6,-1.732,0;-.5,.866,0;-.5,-2.5981,0;.5,0,0;11,-2.232,0;11,-1.232,0;11.5,-1.732,0;-1,-.866,0;1,-2.2321,0;1,-1.2321,0;10,-1.232,0;10,-2.232,0;2,-2.2321,0;2,-1.2321,0;9,-1.232,0;9,-2.232,0;3,-2.2321,0;3,-1.2321,0;8,-1.232,0;8,-2.232,0;4,-2.2321,0;4,-1.2321,0;7,-1.232,0;7,-2.232,0;5,-2.232,0;5,-1.232,0;6,-1.232,0;6,-2.232,0;-.25,1.299,0;

Duplicates ChEBI179325_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179325_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179325_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179325_t1.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	WVCVPAFHDRMVFB-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	4.5481
PSA	37.3
MR	70.7098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.80663
PM7_Total_Energy_ev	-2662.01087
PM7_Electronic_Energy_ev	-16606.21124
PM7_Dipole_Debye	5.08313
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.879
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	321.53
PM7_COSMO_Volue_cubic_ang	330.69
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	9.879
PM7_Energy_Gap_ev	9.71
PM7_Global_Hardness_ev	4.855
PM7_Global_Softness_ev	0.2059732234809475
PM7_Chemical_Potential_ev	-5.024
PM7_Electronigativity_ev	5.024
PM7_Back_Donation_Energy_ev	-1.21375
PM7_Electrophilicity_ev	2.59944140061792
OPENEYE_Name	(~{Z})-1-hydroxytetradec-1-en-3-one
SMILES	C(=CC(=O)CCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCC(=O)/C=CO
InChI	1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h12-13,15H,2-11H2,1H3
InChI_3D	1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h12-13,15H,2-11H2,1H3/b13-12-
AuxInfo	1/0/N:3,6,8,10,12,14,13,11,9,7,5,4,1,2,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1s2;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12s13;s1;d2;s1;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;0,-1.7321,0;11,-1.732,0;-.5,-.866,0;1,-1.7321,0;10,-1.732,0;2,-1.7321,0;9,-1.732,0;3,-1.7321,0;8,-1.732,0;4,-1.7321,0;7,-1.732,0;5,-1.732,0;6,-1.732,0;-.5,.866,0;-.5,-2.5981,0;.5,0,0;11,-2.232,0;11,-1.232,0;11.5,-1.732,0;-1,-.866,0;1,-2.2321,0;1,-1.2321,0;10,-1.232,0;10,-2.232,0;2,-2.2321,0;2,-1.2321,0;9,-1.232,0;9,-2.232,0;3,-2.2321,0;3,-1.2321,0;8,-1.232,0;8,-2.232,0;4,-2.2321,0;4,-1.2321,0;7,-1.232,0;7,-2.232,0;5,-2.232,0;5,-1.232,0;6,-1.232,0;6,-2.232,0;-.25,1.299,0;
Duplicates	ChEBI179325_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179325_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179325_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179325_t1.sdf