CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179481 (95468)

Formula C₁₄H₂₆O

MW 210.36

InChIKey HJCIVWWOKIXNOJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 15

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 4.79

logP 4.6624

PSA 17.07

MR 69.138

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.92188

PM7_Total_Energy_ev -2366.54956

PM7_Electronic_Energy_ev -15006.07518

PM7_Dipole_Debye 3.06587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.771

PM7_LUMO_Energy_ev 0.646

PM7_COSMO_Area_square_ang 311.42

PM7_COSMO_Volue_cubic_ang 320.03

PM7_Electron_Affinity_ev -0.646

PM7_Ionization_Energy_ev 9.771

PM7_Energy_Gap_ev 10.417

PM7_Global_Hardness_ev 5.2085

PM7_Global_Softness_ev 0.1919938561966017

PM7_Chemical_Potential_ev -4.5625

PM7_Electronigativity_ev 4.5625

PM7_Back_Donation_Energy_ev -1.302125

PM7_Electrophilicity_ev 1.9983110540462705

OPENEYE_Name (~{E})-tetradec-5-enal

SMILES C(=CCCCCCCCC)CCCC=O

Canonical_SMILES CCCCCCCC/C=C/CCCC=O

InChI 1/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h9-10,14H,2-8,11-13H2,1H3

InChI_3D 1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h9-10,14H,2-8,11-13H2,1H3/b10-9+

AuxInfo 1/0/N:4,8,11,13,14,12,10,6,2,1,5,9,7,3,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11;s12s13;d3;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.5,-.866,0;-2,3.4641,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.5,2.5981,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-1.5,4.3301,0;.5,0,0;-.25,-1.299,0;-2.5,3.4641,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-6.5,-.366,0;-6.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;

Duplicates ChEBI179481;ChEBI179483

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179481.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179481.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179481.sdf

Formula	C₁₄H₂₆O
MW	210.36
InChIKey	HJCIVWWOKIXNOJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	15
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	4.79
logP	4.6624
PSA	17.07
MR	69.138
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.92188
PM7_Total_Energy_ev	-2366.54956
PM7_Electronic_Energy_ev	-15006.07518
PM7_Dipole_Debye	3.06587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.771
PM7_LUMO_Energy_ev	0.646
PM7_COSMO_Area_square_ang	311.42
PM7_COSMO_Volue_cubic_ang	320.03
PM7_Electron_Affinity_ev	-0.646
PM7_Ionization_Energy_ev	9.771
PM7_Energy_Gap_ev	10.417
PM7_Global_Hardness_ev	5.2085
PM7_Global_Softness_ev	0.1919938561966017
PM7_Chemical_Potential_ev	-4.5625
PM7_Electronigativity_ev	4.5625
PM7_Back_Donation_Energy_ev	-1.302125
PM7_Electrophilicity_ev	1.9983110540462705
OPENEYE_Name	(~{E})-tetradec-5-enal
SMILES	C(=CCCCCCCCC)CCCC=O
Canonical_SMILES	CCCCCCCC/C=C/CCCC=O
InChI	1/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h9-10,14H,2-8,11-13H2,1H3
InChI_3D	1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h9-10,14H,2-8,11-13H2,1H3/b10-9+
AuxInfo	1/0/N:4,8,11,13,14,12,10,6,2,1,5,9,7,3,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11;s12s13;d3;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.5,-.866,0;-2,3.4641,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.5,2.5981,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-1.5,4.3301,0;.5,0,0;-.25,-1.299,0;-2.5,3.4641,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-6.5,-.366,0;-6.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;
Duplicates	ChEBI179481;ChEBI179483
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179481.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179481.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179481.sdf