CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179500 (95478)

Formula C₁₄H₂₆O

MW 210.36

InChIKey ZFQMGOCRWDJUCX-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 10

Unbranched_Chain 12

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 4.49

logP 4.6624

PSA 17.07

MR 69.138

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.78063

PM7_Total_Energy_ev -2366.86654

PM7_Electronic_Energy_ev -16650.99899

PM7_Dipole_Debye 2.99119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev 0.856

PM7_COSMO_Area_square_ang 277.81

PM7_COSMO_Volue_cubic_ang 328.13

PM7_Electron_Affinity_ev -0.856

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 10.36

PM7_Global_Hardness_ev 5.18

PM7_Global_Softness_ev 0.19305019305019305

PM7_Chemical_Potential_ev -4.324

PM7_Electronigativity_ev 4.324

PM7_Back_Donation_Energy_ev -1.295

PM7_Electrophilicity_ev 1.8047274131274131

OPENEYE_Name (~{E})-tetradec-7-en-2-one

SMILES C(=CCCCCCC)CCCCC(=O)C

Canonical_SMILES CCCCCC/C=C/CCCCC(=O)C

InChI 1/C14H26O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h8-9H,3-7,10-13H2,1-2H3

InChI_3D 1S/C14H26O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h8-9H,3-7,10-13H2,1-2H3/b9-8+

AuxInfo 1/0/N:5,4,9,13,14,11,7,2,1,6,10,12,8,3,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s3;s5;s6;s7;s8s10;s9;s11s13;d3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.5,-.866,0;-2.5,4.3301,0;-3.5,4.3301,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2,3.4641,0;-5.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-1.5,2.5981,0;-4.5,-.866,0;-3.5,-.866,0;-2,5.1962,0;.5,0,0;-.25,-1.299,0;-3.5,4.8301,0;-3.5,3.8301,0;-4,4.3301,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-5.5,-1.366,0;-5.5,-.366,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;

Duplicates ChEBI179500;ChEBI179501

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179500.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179500.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179500.sdf

Formula	C₁₄H₂₆O
MW	210.36
InChIKey	ZFQMGOCRWDJUCX-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	10
Unbranched_Chain	12
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	4.49
logP	4.6624
PSA	17.07
MR	69.138
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.78063
PM7_Total_Energy_ev	-2366.86654
PM7_Electronic_Energy_ev	-16650.99899
PM7_Dipole_Debye	2.99119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	0.856
PM7_COSMO_Area_square_ang	277.81
PM7_COSMO_Volue_cubic_ang	328.13
PM7_Electron_Affinity_ev	-0.856
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	10.36
PM7_Global_Hardness_ev	5.18
PM7_Global_Softness_ev	0.19305019305019305
PM7_Chemical_Potential_ev	-4.324
PM7_Electronigativity_ev	4.324
PM7_Back_Donation_Energy_ev	-1.295
PM7_Electrophilicity_ev	1.8047274131274131
OPENEYE_Name	(~{E})-tetradec-7-en-2-one
SMILES	C(=CCCCCCC)CCCCC(=O)C
Canonical_SMILES	CCCCCC/C=C/CCCCC(=O)C
InChI	1/C14H26O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h8-9H,3-7,10-13H2,1-2H3
InChI_3D	1S/C14H26O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h8-9H,3-7,10-13H2,1-2H3/b9-8+
AuxInfo	1/0/N:5,4,9,13,14,11,7,2,1,6,10,12,8,3,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s3;s5;s6;s7;s8s10;s9;s11s13;d3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.5,-.866,0;-2.5,4.3301,0;-3.5,4.3301,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2,3.4641,0;-5.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-1.5,2.5981,0;-4.5,-.866,0;-3.5,-.866,0;-2,5.1962,0;.5,0,0;-.25,-1.299,0;-3.5,4.8301,0;-3.5,3.8301,0;-4,4.3301,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-5.5,-1.366,0;-5.5,-.366,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;
Duplicates	ChEBI179500;ChEBI179501
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179500.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179500.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179500.sdf