CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180219_s0 (96115)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey ZAKWGQOSOHQPJA-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 5

Unbranched_Chain 3

Chiral_Centers 1

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 2.18

logP 2.6844

PSA 26.3

MR 50.995

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.06339

PM7_Total_Energy_ev -2062.79438

PM7_Electronic_Energy_ev -12274.73921

PM7_Dipole_Debye 1.79396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev 1.149

PM7_COSMO_Area_square_ang 224.33

PM7_COSMO_Volue_cubic_ang 245.73

PM7_Electron_Affinity_ev -1.149

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 10.423

PM7_Global_Hardness_ev 5.2115

PM7_Global_Softness_ev 0.19188333493236112

PM7_Chemical_Potential_ev -4.0625

PM7_Electronigativity_ev 4.0625

PM7_Back_Donation_Energy_ev -1.302875

PM7_Electrophilicity_ev 1.583412285330519

OPENEYE_Name [(1~{R})-1,5-dimethylhex-4-enyl] acetate

SMILES C(=C(C)C)CCC(C)OC(=O)C

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

InChI 1/C10H18O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3

InChI_3D 1S/C10H18O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3/t9-/m1/s1

AuxInfo 1/0/N:4,5,7,6,8,1,9,2,10,3,11,12/E:(1,2)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s2;s3;;s1;s8;s7s9;d3;s3s10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;-.634,4.0981,0;0,-1.7321,0;-1.5,-.866,0;.2321,4.5981,0;-2,3.4641,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-1.5,4.5981,0;-.634,3.0981,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.0179,5.0311,0;.4821,4.1651,0;.6651,4.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;

Duplicates ChEBI180219_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180219_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180219_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180219_s0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	ZAKWGQOSOHQPJA-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	5
Unbranched_Chain	3
Chiral_Centers	1
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	2.18
logP	2.6844
PSA	26.3
MR	50.995
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.06339
PM7_Total_Energy_ev	-2062.79438
PM7_Electronic_Energy_ev	-12274.73921
PM7_Dipole_Debye	1.79396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	1.149
PM7_COSMO_Area_square_ang	224.33
PM7_COSMO_Volue_cubic_ang	245.73
PM7_Electron_Affinity_ev	-1.149
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	10.423
PM7_Global_Hardness_ev	5.2115
PM7_Global_Softness_ev	0.19188333493236112
PM7_Chemical_Potential_ev	-4.0625
PM7_Electronigativity_ev	4.0625
PM7_Back_Donation_Energy_ev	-1.302875
PM7_Electrophilicity_ev	1.583412285330519
OPENEYE_Name	[(1~{R})-1,5-dimethylhex-4-enyl] acetate
SMILES	C(=C(C)C)CCC(C)OC(=O)C
Canonical_SMILES	CC(=CCC[C@H](OC(=O)C)C)C
InChI	1/C10H18O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3
InChI_3D	1S/C10H18O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3/t9-/m1/s1
AuxInfo	1/0/N:4,5,7,6,8,1,9,2,10,3,11,12/E:(1,2)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s2;s3;;s1;s8;s7s9;d3;s3s10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;-.634,4.0981,0;0,-1.7321,0;-1.5,-.866,0;.2321,4.5981,0;-2,3.4641,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-1.5,4.5981,0;-.634,3.0981,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.0179,5.0311,0;.4821,4.1651,0;.6651,4.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;
Duplicates	ChEBI180219_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180219_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180219_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180219_s0.sdf