CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179547_s0 (95520)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey NZTUUEJEMACERX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 2

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 3.21

logP 2.7182

PSA 18.46

MR 50.24

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.25741

PM7_Total_Energy_ev -2089.68956

PM7_Electronic_Energy_ev -12507.69972

PM7_Dipole_Debye 2.03315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10

PM7_LUMO_Energy_ev 2.267

PM7_COSMO_Area_square_ang 236.14

PM7_COSMO_Volue_cubic_ang 239.34

PM7_Electron_Affinity_ev -2.267

PM7_Ionization_Energy_ev 10

PM7_Energy_Gap_ev 12.267

PM7_Global_Hardness_ev 6.1335

PM7_Global_Softness_ev 0.16303904785196055

PM7_Chemical_Potential_ev -3.8665

PM7_Electronigativity_ev 3.8665

PM7_Back_Donation_Energy_ev -1.533375

PM7_Electrophilicity_ev 1.2187023925980272

OPENEYE_Name (2~{R},4~{S})-2-methyl-4-pentyl-1,3-dioxane

SMILES C1COC(OC1CCCCC)C

Canonical_SMILES CCCCC[C@H]1CCO[C@H](O1)C

InChI 1/C10H20O2/c1-3-4-5-6-10-7-8-11-9(2)12-10/h9-10H,3-8H2,1-2H3

InChI_3D 1S/C10H20O2/c1-3-4-5-6-10-7-8-11-9(2)12-10/h9-10H,3-8H2,1-2H3/t9-,10+/m1/s1

AuxInfo 1/0/N:6,5,8,10,9,7,1,2,4,3,11,12/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s3;s6;s7;s8s9;s2s4;s3s4;s1;s1;s2;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.3397,2.6472,0;4.0778,-4.3308,0;1.5095,-1.2642,0;3.4357,-3.5641,0;2.1516,-2.0309,0;2.7936,-2.7975,0;.8674,1.5126,0;1.7348,0,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;.5464,-.8809,0;2.227,.9173,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;4.4611,-4.0097,0;3.6945,-4.6518,0;4.3988,-4.7141,0;1.1262,-1.5853,0;1.8928,-.9432,0;3.0524,-3.8852,0;3.819,-3.2431,0;2.5349,-1.7098,0;1.7682,-2.3519,0;2.4103,-3.1186,0;3.177,-2.4765,0;

Duplicates ChEBI179547_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179547_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179547_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179547_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	NZTUUEJEMACERX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	2
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	3.21
logP	2.7182
PSA	18.46
MR	50.24
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.25741
PM7_Total_Energy_ev	-2089.68956
PM7_Electronic_Energy_ev	-12507.69972
PM7_Dipole_Debye	2.03315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10
PM7_LUMO_Energy_ev	2.267
PM7_COSMO_Area_square_ang	236.14
PM7_COSMO_Volue_cubic_ang	239.34
PM7_Electron_Affinity_ev	-2.267
PM7_Ionization_Energy_ev	10
PM7_Energy_Gap_ev	12.267
PM7_Global_Hardness_ev	6.1335
PM7_Global_Softness_ev	0.16303904785196055
PM7_Chemical_Potential_ev	-3.8665
PM7_Electronigativity_ev	3.8665
PM7_Back_Donation_Energy_ev	-1.533375
PM7_Electrophilicity_ev	1.2187023925980272
OPENEYE_Name	(2~{R},4~{S})-2-methyl-4-pentyl-1,3-dioxane
SMILES	C1COC(OC1CCCCC)C
Canonical_SMILES	CCCCC[C@H]1CCO[C@H](O1)C
InChI	1/C10H20O2/c1-3-4-5-6-10-7-8-11-9(2)12-10/h9-10H,3-8H2,1-2H3
InChI_3D	1S/C10H20O2/c1-3-4-5-6-10-7-8-11-9(2)12-10/h9-10H,3-8H2,1-2H3/t9-,10+/m1/s1
AuxInfo	1/0/N:6,5,8,10,9,7,1,2,4,3,11,12/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s3;s6;s7;s8s9;s2s4;s3s4;s1;s1;s2;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.3397,2.6472,0;4.0778,-4.3308,0;1.5095,-1.2642,0;3.4357,-3.5641,0;2.1516,-2.0309,0;2.7936,-2.7975,0;.8674,1.5126,0;1.7348,0,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;.5464,-.8809,0;2.227,.9173,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;4.4611,-4.0097,0;3.6945,-4.6518,0;4.3988,-4.7141,0;1.1262,-1.5853,0;1.8928,-.9432,0;3.0524,-3.8852,0;3.819,-3.2431,0;2.5349,-1.7098,0;1.7682,-2.3519,0;2.4103,-3.1186,0;3.177,-2.4765,0;
Duplicates	ChEBI179547_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179547_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179547_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179547_s0.sdf