CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179537_s0 (95511)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey PAEBAEDUARAOSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 2.7418

PSA 18.46

MR 51.88

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.20119

PM7_Total_Energy_ev -2088.67908

PM7_Electronic_Energy_ev -12193.86135

PM7_Dipole_Debye 2.35545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.408

PM7_LUMO_Energy_ev 1.445

PM7_COSMO_Area_square_ang 250.66

PM7_COSMO_Volue_cubic_ang 251.17

PM7_Electron_Affinity_ev -1.445

PM7_Ionization_Energy_ev 9.408

PM7_Energy_Gap_ev 10.853

PM7_Global_Hardness_ev 5.4265

PM7_Global_Softness_ev 0.18428084400626554

PM7_Chemical_Potential_ev -3.9815

PM7_Electronigativity_ev 3.9815

PM7_Back_Donation_Energy_ev -1.356625

PM7_Electrophilicity_ev 1.4606415046530914

OPENEYE_Name (~{E})-1-[(1~{R})-1-ethoxyethoxy]hex-3-ene

SMILES C(=CCCOC(C)OCC)CC

Canonical_SMILES CC/C=C/CCO[C@@H](OCC)C

InChI 1/C10H20O2/c1-4-6-7-8-9-12-10(3)11-5-2/h6-7,10H,4-5,8-9H2,1-3H3

InChI_3D 1S/C10H20O2/c1-4-6-7-8-9-12-10(3)11-5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+/t10-/m1/s1

AuxInfo 1/0/N:3,4,5,6,8,1,2,7,9,10,11,12/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s3;s2;s4;s7;s5;s8s10;s9s10;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;-1,1.7321,0;3,-6.9282,0;.634,-4.8301,0;-.5,.866,0;0,-1.7321,0;2.5,-6.0622,0;.5,-2.5981,0;1.5,-4.3301,0;2,-5.1962,0;1,-3.4641,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;2.567,-7.1782,0;3.433,-6.6782,0;3.25,-7.3612,0;.884,-5.2631,0;.384,-4.3971,0;.201,-5.0801,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.067,-6.3122,0;2.933,-5.8122,0;.933,-2.3481,0;.067,-2.8481,0;1.933,-4.0801,0;

Duplicates ChEBI179537_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179537_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179537_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179537_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	PAEBAEDUARAOSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	2.7418
PSA	18.46
MR	51.88
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.20119
PM7_Total_Energy_ev	-2088.67908
PM7_Electronic_Energy_ev	-12193.86135
PM7_Dipole_Debye	2.35545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.408
PM7_LUMO_Energy_ev	1.445
PM7_COSMO_Area_square_ang	250.66
PM7_COSMO_Volue_cubic_ang	251.17
PM7_Electron_Affinity_ev	-1.445
PM7_Ionization_Energy_ev	9.408
PM7_Energy_Gap_ev	10.853
PM7_Global_Hardness_ev	5.4265
PM7_Global_Softness_ev	0.18428084400626554
PM7_Chemical_Potential_ev	-3.9815
PM7_Electronigativity_ev	3.9815
PM7_Back_Donation_Energy_ev	-1.356625
PM7_Electrophilicity_ev	1.4606415046530914
OPENEYE_Name	(~{E})-1-[(1~{R})-1-ethoxyethoxy]hex-3-ene
SMILES	C(=CCCOC(C)OCC)CC
Canonical_SMILES	CC/C=C/CCO[C@@H](OCC)C
InChI	1/C10H20O2/c1-4-6-7-8-9-12-10(3)11-5-2/h6-7,10H,4-5,8-9H2,1-3H3
InChI_3D	1S/C10H20O2/c1-4-6-7-8-9-12-10(3)11-5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+/t10-/m1/s1
AuxInfo	1/0/N:3,4,5,6,8,1,2,7,9,10,11,12/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s3;s2;s4;s7;s5;s8s10;s9s10;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;-1,1.7321,0;3,-6.9282,0;.634,-4.8301,0;-.5,.866,0;0,-1.7321,0;2.5,-6.0622,0;.5,-2.5981,0;1.5,-4.3301,0;2,-5.1962,0;1,-3.4641,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;2.567,-7.1782,0;3.433,-6.6782,0;3.25,-7.3612,0;.884,-5.2631,0;.384,-4.3971,0;.201,-5.0801,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.067,-6.3122,0;2.933,-5.8122,0;.933,-2.3481,0;.067,-2.8481,0;1.933,-4.0801,0;
Duplicates	ChEBI179537_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179537_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179537_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179537_s0.sdf