CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180227 (96122)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey MZNHUHNWGVUEAT-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 3.26

logP 2.686

PSA 26.3

MR 50.995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.88271

PM7_Total_Energy_ev -2062.48323

PM7_Electronic_Energy_ev -11124.18824

PM7_Dipole_Debye 1.96887

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.557

PM7_LUMO_Energy_ev -0.05

PM7_COSMO_Area_square_ang 246.67

PM7_COSMO_Volue_cubic_ang 238.94

PM7_Electron_Affinity_ev 0.05

PM7_Ionization_Energy_ev 10.557

PM7_Energy_Gap_ev 10.507

PM7_Global_Hardness_ev 5.2535

PM7_Global_Softness_ev 0.19034929094889122

PM7_Chemical_Potential_ev -5.3035

PM7_Electronigativity_ev 5.3035

PM7_Back_Donation_Energy_ev -1.313375

PM7_Electrophilicity_ev 2.676987936613686

OPENEYE_Name hexyl (~{E})-but-2-enoate

SMILES C(=CC)C(=O)OCCCCCC

Canonical_SMILES CCCCCCOC(=O)/C=C/C

InChI 1/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3

InChI_3D 1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3/b8-4+

AuxInfo 1/0/N:5,4,6,2,7,8,9,1,10,3,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;s5;s6;s7;s8;s9;d3;s3s10;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;6,1.732,0;5,1.732,0;4,1.732,0;3,1.732,0;2,1.732,0;1,1.7321,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;6,1.232,0;6,2.232,0;6.5,1.732,0;5,2.232,0;5,1.232,0;4,2.232,0;4,1.232,0;3,2.232,0;3,1.232,0;2,2.232,0;2,1.232,0;1,2.2321,0;1,1.2321,0;

Duplicates ChEBI180227

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180227.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180227.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180227.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	MZNHUHNWGVUEAT-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	3.26
logP	2.686
PSA	26.3
MR	50.995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.88271
PM7_Total_Energy_ev	-2062.48323
PM7_Electronic_Energy_ev	-11124.18824
PM7_Dipole_Debye	1.96887
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.557
PM7_LUMO_Energy_ev	-0.05
PM7_COSMO_Area_square_ang	246.67
PM7_COSMO_Volue_cubic_ang	238.94
PM7_Electron_Affinity_ev	0.05
PM7_Ionization_Energy_ev	10.557
PM7_Energy_Gap_ev	10.507
PM7_Global_Hardness_ev	5.2535
PM7_Global_Softness_ev	0.19034929094889122
PM7_Chemical_Potential_ev	-5.3035
PM7_Electronigativity_ev	5.3035
PM7_Back_Donation_Energy_ev	-1.313375
PM7_Electrophilicity_ev	2.676987936613686
OPENEYE_Name	hexyl (~{E})-but-2-enoate
SMILES	C(=CC)C(=O)OCCCCCC
Canonical_SMILES	CCCCCCOC(=O)/C=C/C
InChI	1/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3
InChI_3D	1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3/b8-4+
AuxInfo	1/0/N:5,4,6,2,7,8,9,1,10,3,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;s5;s6;s7;s8;s9;d3;s3s10;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;6,1.732,0;5,1.732,0;4,1.732,0;3,1.732,0;2,1.732,0;1,1.7321,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;6,1.232,0;6,2.232,0;6.5,1.732,0;5,2.232,0;5,1.232,0;4,2.232,0;4,1.232,0;3,2.232,0;3,1.232,0;2,2.232,0;2,1.232,0;1,2.2321,0;1,1.2321,0;
Duplicates	ChEBI180227
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180227.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180227.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180227.sdf