CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180231 (96124)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey MBRLTLPMVMFRTJ-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 2.85

logP 2.686

PSA 26.3

MR 50.995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.70145

PM7_Total_Energy_ev -2062.4148

PM7_Electronic_Energy_ev -11325.69086

PM7_Dipole_Debye 2.11322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.039

PM7_LUMO_Energy_ev 0.569

PM7_COSMO_Area_square_ang 245.43

PM7_COSMO_Volue_cubic_ang 242.68

PM7_Electron_Affinity_ev -0.569

PM7_Ionization_Energy_ev 10.039

PM7_Energy_Gap_ev 10.608

PM7_Global_Hardness_ev 5.304

PM7_Global_Softness_ev 0.1885369532428356

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -1.326

PM7_Electrophilicity_ev 2.113520456259427

OPENEYE_Name [(~{Z})-oct-2-enyl] acetate

SMILES C(=CCOC(=O)C)CCCCC

Canonical_SMILES CCCCC/C=CCOC(=O)C

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

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

AuxInfo 1/0/N:5,4,8,10,9,6,1,2,7,3,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6;s8s9;d3;s3s7;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;1.5,-2.5981,0;2,-3.4641,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;2,-1.7321,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;2.433,-3.2141,0;1.567,-3.7141,0;2.25,-3.8971,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;

Duplicates ChEBI180231;ChEBI180238

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180231.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180231.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180231.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	MBRLTLPMVMFRTJ-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	2.85
logP	2.686
PSA	26.3
MR	50.995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.70145
PM7_Total_Energy_ev	-2062.4148
PM7_Electronic_Energy_ev	-11325.69086
PM7_Dipole_Debye	2.11322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.039
PM7_LUMO_Energy_ev	0.569
PM7_COSMO_Area_square_ang	245.43
PM7_COSMO_Volue_cubic_ang	242.68
PM7_Electron_Affinity_ev	-0.569
PM7_Ionization_Energy_ev	10.039
PM7_Energy_Gap_ev	10.608
PM7_Global_Hardness_ev	5.304
PM7_Global_Softness_ev	0.1885369532428356
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-1.326
PM7_Electrophilicity_ev	2.113520456259427
OPENEYE_Name	[(~{Z})-oct-2-enyl] acetate
SMILES	C(=CCOC(=O)C)CCCCC
Canonical_SMILES	CCCCC/C=CCOC(=O)C
InChI	1/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h7-8H,3-6,9H2,1-2H3
InChI_3D	1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h7-8H,3-6,9H2,1-2H3/b8-7-
AuxInfo	1/0/N:5,4,8,10,9,6,1,2,7,3,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6;s8s9;d3;s3s7;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;1.5,-2.5981,0;2,-3.4641,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;2,-1.7321,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;2.433,-3.2141,0;1.567,-3.7141,0;2.25,-3.8971,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;
Duplicates	ChEBI180231;ChEBI180238
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180231.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180231.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180231.sdf