CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180239 (96129)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey PHXNWSHRRVPWLO-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 9

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 2.44

logP 2.686

PSA 26.3

MR 50.995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.32791

PM7_Total_Energy_ev -2062.43914

PM7_Electronic_Energy_ev -11287.63853

PM7_Dipole_Debye 2.12086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.81

PM7_LUMO_Energy_ev 1.016

PM7_COSMO_Area_square_ang 244.41

PM7_COSMO_Volue_cubic_ang 244.16

PM7_Electron_Affinity_ev -1.016

PM7_Ionization_Energy_ev 9.81

PM7_Energy_Gap_ev 10.826

PM7_Global_Hardness_ev 5.413

PM7_Global_Softness_ev 0.18474043968224643

PM7_Chemical_Potential_ev -4.397

PM7_Electronigativity_ev 4.397

PM7_Back_Donation_Energy_ev -1.35325

PM7_Electrophilicity_ev 1.7858497136523186

OPENEYE_Name [(~{Z})-oct-3-enyl] acetate

SMILES C(=CCCOC(=O)C)CCCC

Canonical_SMILES CCCC/C=CCCOC(=O)C

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

InChI_3D 1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h6-7H,3-5,8-9H2,1-2H3/b7-6-

AuxInfo 1/0/N:5,4,8,9,6,1,2,7,10,3,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6s8;s7;d3;s3s10;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;2,-3.4641,0;2.5,-4.3301,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;2.5,-2.5981,0;1,-3.4641,0;.5,0,0;-1,-.866,0;2.933,-4.0801,0;2.067,-4.5801,0;2.75,-4.7631,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;

Duplicates ChEBI180239

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180239.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180239.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180239.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	PHXNWSHRRVPWLO-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	9
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	2.44
logP	2.686
PSA	26.3
MR	50.995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.32791
PM7_Total_Energy_ev	-2062.43914
PM7_Electronic_Energy_ev	-11287.63853
PM7_Dipole_Debye	2.12086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.81
PM7_LUMO_Energy_ev	1.016
PM7_COSMO_Area_square_ang	244.41
PM7_COSMO_Volue_cubic_ang	244.16
PM7_Electron_Affinity_ev	-1.016
PM7_Ionization_Energy_ev	9.81
PM7_Energy_Gap_ev	10.826
PM7_Global_Hardness_ev	5.413
PM7_Global_Softness_ev	0.18474043968224643
PM7_Chemical_Potential_ev	-4.397
PM7_Electronigativity_ev	4.397
PM7_Back_Donation_Energy_ev	-1.35325
PM7_Electrophilicity_ev	1.7858497136523186
OPENEYE_Name	[(~{Z})-oct-3-enyl] acetate
SMILES	C(=CCCOC(=O)C)CCCC
Canonical_SMILES	CCCC/C=CCCOC(=O)C
InChI	1/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h6-7H,3-5,8-9H2,1-2H3
InChI_3D	1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h6-7H,3-5,8-9H2,1-2H3/b7-6-
AuxInfo	1/0/N:5,4,8,9,6,1,2,7,10,3,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6s8;s7;d3;s3s10;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;2,-3.4641,0;2.5,-4.3301,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;2.5,-2.5981,0;1,-3.4641,0;.5,0,0;-1,-.866,0;2.933,-4.0801,0;2.067,-4.5801,0;2.75,-4.7631,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;
Duplicates	ChEBI180239
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180239.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180239.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180239.sdf