CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179542 (95515)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey WMQKYHTZGYIHHD-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 5

Chiral_Centers 0

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 2.9

logP 2.7418

PSA 18.46

MR 51.88

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.55958

PM7_Total_Energy_ev -2088.64972

PM7_Electronic_Energy_ev -12147.44246

PM7_Dipole_Debye 2.51588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.886

PM7_LUMO_Energy_ev 0.764

PM7_COSMO_Area_square_ang 251.01

PM7_COSMO_Volue_cubic_ang 250.76

PM7_Electron_Affinity_ev -0.764

PM7_Ionization_Energy_ev 9.886

PM7_Energy_Gap_ev 10.65

PM7_Global_Hardness_ev 5.325

PM7_Global_Softness_ev 0.18779342723004694

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -1.33125

PM7_Electrophilicity_ev 1.9533071361502348

OPENEYE_Name (~{E})-1,1-diethoxyhex-2-ene

SMILES C(=CC(OCC)OCC)CCC

Canonical_SMILES CCC/C=C/C(OCC)OCC

InChI 1/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h8-10H,4-7H2,1-3H3

InChI_3D 1S/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h8-10H,4-7H2,1-3H3/b9-8+

AuxInfo 1/0/N:3,4,5,7,8,9,6,1,2,10,11,12/E:(2,3)(5,6)(11,12)/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3s6;s4;s5;s2;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;-1.5,2.5981,0;2.5981,-.2321,0;-2.5981,-3.2321,0;-.5,.866,0;-1,1.7321,0;1.7321,-.7321,0;-1.7321,-2.7321,0;0,-1.7321,0;.866,-1.2321,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;2.8481,-.6651,0;2.3481,.201,0;3.0311,.0179,0;-2.3481,-3.6651,0;-2.8481,-2.799,0;-3.0311,-3.4821,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;1.4821,-.299,0;1.9821,-1.1651,0;-1.9821,-2.299,0;-1.4821,-3.1651,0;.25,-2.1651,0;

Duplicates ChEBI179542

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179542.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179542.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179542.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	WMQKYHTZGYIHHD-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	5
Chiral_Centers	0
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	2.9
logP	2.7418
PSA	18.46
MR	51.88
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.55958
PM7_Total_Energy_ev	-2088.64972
PM7_Electronic_Energy_ev	-12147.44246
PM7_Dipole_Debye	2.51588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.886
PM7_LUMO_Energy_ev	0.764
PM7_COSMO_Area_square_ang	251.01
PM7_COSMO_Volue_cubic_ang	250.76
PM7_Electron_Affinity_ev	-0.764
PM7_Ionization_Energy_ev	9.886
PM7_Energy_Gap_ev	10.65
PM7_Global_Hardness_ev	5.325
PM7_Global_Softness_ev	0.18779342723004694
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-1.33125
PM7_Electrophilicity_ev	1.9533071361502348
OPENEYE_Name	(~{E})-1,1-diethoxyhex-2-ene
SMILES	C(=CC(OCC)OCC)CCC
Canonical_SMILES	CCC/C=C/C(OCC)OCC
InChI	1/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h8-10H,4-7H2,1-3H3
InChI_3D	1S/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h8-10H,4-7H2,1-3H3/b9-8+
AuxInfo	1/0/N:3,4,5,7,8,9,6,1,2,10,11,12/E:(2,3)(5,6)(11,12)/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3s6;s4;s5;s2;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;-1.5,2.5981,0;2.5981,-.2321,0;-2.5981,-3.2321,0;-.5,.866,0;-1,1.7321,0;1.7321,-.7321,0;-1.7321,-2.7321,0;0,-1.7321,0;.866,-1.2321,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;2.8481,-.6651,0;2.3481,.201,0;3.0311,.0179,0;-2.3481,-3.6651,0;-2.8481,-2.799,0;-3.0311,-3.4821,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;1.4821,-.299,0;1.9821,-1.1651,0;-1.9821,-2.299,0;-1.4821,-3.1651,0;.25,-2.1651,0;
Duplicates	ChEBI179542
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179542.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179542.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179542.sdf