CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180221_t0 (96117)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey BCMYNNIPTQUKAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.686

PSA 26.3

MR 50.995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.50372

PM7_Total_Energy_ev -2062.4621

PM7_Electronic_Energy_ev -11113.67576

PM7_Dipole_Debye 1.95496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.877

PM7_LUMO_Energy_ev 0.831

PM7_COSMO_Area_square_ang 246.83

PM7_COSMO_Volue_cubic_ang 239.86

PM7_Electron_Affinity_ev -0.831

PM7_Ionization_Energy_ev 9.877

PM7_Energy_Gap_ev 10.708

PM7_Global_Hardness_ev 5.354

PM7_Global_Softness_ev 0.1867762420620097

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -1.3385

PM7_Electrophilicity_ev 1.9104901942472918

OPENEYE_Name ethyl (~{E})-oct-3-enoate

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

Canonical_SMILES CCCC/C=C/CC(=O)OCC

InChI 1/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7-8H,3-6,9H2,1-2H3

InChI_3D 1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7-8H,3-6,9H2,1-2H3/b8-7+

AuxInfo 1/0/N:4,5,8,10,9,7,2,1,6,3,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s3;s2;s4;s7s8;s5;d3;s3s10;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-1,1.7321,0;1.5,-4.3301,0;-3,3.4641,0;-.5,.866,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;-2.5,2.5981,0;-.5,2.5981,0;-2,1.7321,0;.5,0,0;-1,-.866,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-2.067,2.8481,0;-2.933,2.3481,0;

Duplicates ChEBI180221_t0;ChEBI180222_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180221_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180221_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180221_t0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	BCMYNNIPTQUKAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.686
PSA	26.3
MR	50.995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.50372
PM7_Total_Energy_ev	-2062.4621
PM7_Electronic_Energy_ev	-11113.67576
PM7_Dipole_Debye	1.95496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.877
PM7_LUMO_Energy_ev	0.831
PM7_COSMO_Area_square_ang	246.83
PM7_COSMO_Volue_cubic_ang	239.86
PM7_Electron_Affinity_ev	-0.831
PM7_Ionization_Energy_ev	9.877
PM7_Energy_Gap_ev	10.708
PM7_Global_Hardness_ev	5.354
PM7_Global_Softness_ev	0.1867762420620097
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-1.3385
PM7_Electrophilicity_ev	1.9104901942472918
OPENEYE_Name	ethyl (~{E})-oct-3-enoate
SMILES	C(=CCCCC)CC(=O)OCC
Canonical_SMILES	CCCC/C=C/CC(=O)OCC
InChI	1/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7-8H,3-6,9H2,1-2H3
InChI_3D	1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7-8H,3-6,9H2,1-2H3/b8-7+
AuxInfo	1/0/N:4,5,8,10,9,7,2,1,6,3,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s3;s2;s4;s7s8;s5;d3;s3s10;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-1,1.7321,0;1.5,-4.3301,0;-3,3.4641,0;-.5,.866,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;-2.5,2.5981,0;-.5,2.5981,0;-2,1.7321,0;.5,0,0;-1,-.866,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-2.067,2.8481,0;-2.933,2.3481,0;
Duplicates	ChEBI180221_t0;ChEBI180222_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180221_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180221_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180221_t0.sdf