CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179499_s0 (95477)

Formula C₁₄H₂₆O

MW 210.36

InChIKey OSINZOMCCVVWFZ-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 9

Unbranched_Chain 5

Chiral_Centers 1

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 5.1

logP 4.5183

PSA 17.07

MR 69.138

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.14595

PM7_Total_Energy_ev -2366.8195

PM7_Electronic_Energy_ev -16096.74011

PM7_Dipole_Debye 2.91519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.747

PM7_LUMO_Energy_ev 0.068

PM7_COSMO_Area_square_ang 301.2

PM7_COSMO_Volue_cubic_ang 318.4

PM7_Electron_Affinity_ev -0.068

PM7_Ionization_Energy_ev 9.747

PM7_Energy_Gap_ev 9.815

PM7_Global_Hardness_ev 4.9075

PM7_Global_Softness_ev 0.20376974019358127

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -1.226875

PM7_Electrophilicity_ev 2.3862211156393274

OPENEYE_Name (~{E},7~{R})-7-ethyldodec-4-en-6-one

SMILES C(=CCCC)C(=O)C(CC)CCCCC

Canonical_SMILES CCCCC[C@H](C(=O)/C=C/CCC)CC

InChI 1/C14H26O/c1-4-7-9-11-13(6-3)14(15)12-10-8-5-2/h10,12-13H,4-9,11H2,1-3H3

InChI_3D 1S/C14H26O/c1-4-7-9-11-13(6-3)14(15)12-10-8-5-2/h10,12-13H,4-9,11H2,1-3H3/b12-10+/t13-/m1/s1

AuxInfo 1/0/N:5,4,6,9,8,10,11,7,12,2,13,1,14,3,15/rA:41cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s2;s4s7;s5;s6;s9;s11;s12;s3s10s13;d3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;-.5,-.866,0;-.5,.866,0;1,-3.4641,0;4.3301,-.7679,0;-1.7321,2.7321,0;0,-1.7321,0;.5,-2.5981,0;3.4641,-.2679,0;-.866,2.2321,0;2.5981,.2321,0;1.7321,.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,.866,0;.5,0,0;-1,-.866,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;4.0801,-1.201,0;4.5801,-.3349,0;4.7631,-1.0179,0;-1.4821,3.1651,0;-1.9821,2.299,0;-2.1651,2.9821,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;.067,-2.8481,0;3.2141,-.701,0;3.7141,.1651,0;-1.116,1.799,0;-.616,2.6651,0;2.3481,-.201,0;2.8481,.6651,0;1.4821,.299,0;1.9821,1.1651,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;

Duplicates ChEBI179499_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179499_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179499_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179499_s0.sdf

Formula	C₁₄H₂₆O
MW	210.36
InChIKey	OSINZOMCCVVWFZ-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	9
Unbranched_Chain	5
Chiral_Centers	1
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	5.1
logP	4.5183
PSA	17.07
MR	69.138
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.14595
PM7_Total_Energy_ev	-2366.8195
PM7_Electronic_Energy_ev	-16096.74011
PM7_Dipole_Debye	2.91519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.747
PM7_LUMO_Energy_ev	0.068
PM7_COSMO_Area_square_ang	301.2
PM7_COSMO_Volue_cubic_ang	318.4
PM7_Electron_Affinity_ev	-0.068
PM7_Ionization_Energy_ev	9.747
PM7_Energy_Gap_ev	9.815
PM7_Global_Hardness_ev	4.9075
PM7_Global_Softness_ev	0.20376974019358127
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-1.226875
PM7_Electrophilicity_ev	2.3862211156393274
OPENEYE_Name	(~{E},7~{R})-7-ethyldodec-4-en-6-one
SMILES	C(=CCCC)C(=O)C(CC)CCCCC
Canonical_SMILES	CCCCC[C@H](C(=O)/C=C/CCC)CC
InChI	1/C14H26O/c1-4-7-9-11-13(6-3)14(15)12-10-8-5-2/h10,12-13H,4-9,11H2,1-3H3
InChI_3D	1S/C14H26O/c1-4-7-9-11-13(6-3)14(15)12-10-8-5-2/h10,12-13H,4-9,11H2,1-3H3/b12-10+/t13-/m1/s1
AuxInfo	1/0/N:5,4,6,9,8,10,11,7,12,2,13,1,14,3,15/rA:41cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s2;s4s7;s5;s6;s9;s11;s12;s3s10s13;d3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;-.5,-.866,0;-.5,.866,0;1,-3.4641,0;4.3301,-.7679,0;-1.7321,2.7321,0;0,-1.7321,0;.5,-2.5981,0;3.4641,-.2679,0;-.866,2.2321,0;2.5981,.2321,0;1.7321,.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,.866,0;.5,0,0;-1,-.866,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;4.0801,-1.201,0;4.5801,-.3349,0;4.7631,-1.0179,0;-1.4821,3.1651,0;-1.9821,2.299,0;-2.1651,2.9821,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;.067,-2.8481,0;3.2141,-.701,0;3.7141,.1651,0;-1.116,1.799,0;-.616,2.6651,0;2.3481,-.201,0;2.8481,.6651,0;1.4821,.299,0;1.9821,1.1651,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;
Duplicates	ChEBI179499_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179499_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179499_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179499_s0.sdf