CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179502 (95479)

Formula C₁₄H₂₆O

MW 210.36

InChIKey MNIGRDBXCHCIHR-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 11

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 1

XLogP3 0

XLogP 5.65

logP 4.6624

PSA 17.07

MR 69.138

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.28536

PM7_Total_Energy_ev -2366.66829

PM7_Electronic_Energy_ev -14811.04347

PM7_Dipole_Debye 2.76326

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.075

PM7_LUMO_Energy_ev -0.189

PM7_COSMO_Area_square_ang 314.29

PM7_COSMO_Volue_cubic_ang 317.82

PM7_Electron_Affinity_ev 0.189

PM7_Ionization_Energy_ev 10.075

PM7_Energy_Gap_ev 9.886

PM7_Global_Hardness_ev 4.943

PM7_Global_Softness_ev 0.20230629172567266

PM7_Chemical_Potential_ev -5.132

PM7_Electronigativity_ev 5.132

PM7_Back_Donation_Energy_ev -1.23575

PM7_Electrophilicity_ev 2.6641132915233663

OPENEYE_Name tetradec-1-en-3-one

SMILES C=CC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)C=C

InChI 1/C14H26O/c1-3-5-6-7-8-9-10-11-12-13-14(15)4-2/h4H,2-3,5-13H2,1H3

InChI_3D 1S/C14H26O/c1-3-5-6-7-8-9-10-11-12-13-14(15)4-2/h4H,2-3,5-13H2,1H3

AuxInfo 1/0/N:4,1,6,2,8,10,12,14,13,11,9,7,5,3,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;d3;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;1,0,0;1.5,.866,0;-4,10.3923,0;1,1.7321,0;-3.5,9.5263,0;.5,2.5981,0;-3,8.6603,0;0,3.4641,0;-2.5,7.7942,0;-.5,4.3301,0;-2,6.9282,0;-1,5.1962,0;-1.5,6.0622,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;-3.567,10.6423,0;-4.433,10.1423,0;-4.25,10.8253,0;1.433,1.9821,0;.567,1.4821,0;-3.933,9.2763,0;-3.067,9.7763,0;.933,2.8481,0;.067,2.3481,0;-3.433,8.4103,0;-2.567,8.9103,0;.433,3.7141,0;-.433,3.2141,0;-2.933,7.5442,0;-2.067,8.0442,0;-.067,4.5801,0;-.933,4.0801,0;-2.433,6.6782,0;-1.567,7.1782,0;-.567,5.4462,0;-1.433,4.9462,0;-1.933,5.8122,0;-1.067,6.3122,0;

Duplicates ChEBI179502

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179502.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179502.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179502.sdf

Formula	C₁₄H₂₆O
MW	210.36
InChIKey	MNIGRDBXCHCIHR-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	11
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	1
XLogP3	0
XLogP	5.65
logP	4.6624
PSA	17.07
MR	69.138
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.28536
PM7_Total_Energy_ev	-2366.66829
PM7_Electronic_Energy_ev	-14811.04347
PM7_Dipole_Debye	2.76326
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.075
PM7_LUMO_Energy_ev	-0.189
PM7_COSMO_Area_square_ang	314.29
PM7_COSMO_Volue_cubic_ang	317.82
PM7_Electron_Affinity_ev	0.189
PM7_Ionization_Energy_ev	10.075
PM7_Energy_Gap_ev	9.886
PM7_Global_Hardness_ev	4.943
PM7_Global_Softness_ev	0.20230629172567266
PM7_Chemical_Potential_ev	-5.132
PM7_Electronigativity_ev	5.132
PM7_Back_Donation_Energy_ev	-1.23575
PM7_Electrophilicity_ev	2.6641132915233663
OPENEYE_Name	tetradec-1-en-3-one
SMILES	C=CC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)C=C
InChI	1/C14H26O/c1-3-5-6-7-8-9-10-11-12-13-14(15)4-2/h4H,2-3,5-13H2,1H3
InChI_3D	1S/C14H26O/c1-3-5-6-7-8-9-10-11-12-13-14(15)4-2/h4H,2-3,5-13H2,1H3
AuxInfo	1/0/N:4,1,6,2,8,10,12,14,13,11,9,7,5,3,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;d3;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;1,0,0;1.5,.866,0;-4,10.3923,0;1,1.7321,0;-3.5,9.5263,0;.5,2.5981,0;-3,8.6603,0;0,3.4641,0;-2.5,7.7942,0;-.5,4.3301,0;-2,6.9282,0;-1,5.1962,0;-1.5,6.0622,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;-3.567,10.6423,0;-4.433,10.1423,0;-4.25,10.8253,0;1.433,1.9821,0;.567,1.4821,0;-3.933,9.2763,0;-3.067,9.7763,0;.933,2.8481,0;.067,2.3481,0;-3.433,8.4103,0;-2.567,8.9103,0;.433,3.7141,0;-.433,3.2141,0;-2.933,7.5442,0;-2.067,8.0442,0;-.067,4.5801,0;-.933,4.0801,0;-2.433,6.6782,0;-1.567,7.1782,0;-.567,5.4462,0;-1.433,4.9462,0;-1.933,5.8122,0;-1.067,6.3122,0;
Duplicates	ChEBI179502
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179502.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179502.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179502.sdf