CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179847_s0 (95775)

Formula C₈H₁₈O₂

MW 146.23

InChIKey DSXZWFNXPOIWEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 6

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 2.66

logP 2.1856

PSA 18.46

MR 42.74

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.70754

PM7_Total_Energy_ev -1816.45747

PM7_Electronic_Energy_ev -9660.9177

PM7_Dipole_Debye 2.44642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.992

PM7_LUMO_Energy_ev 2.009

PM7_COSMO_Area_square_ang 216.79

PM7_COSMO_Volue_cubic_ang 212.65

PM7_Electron_Affinity_ev -2.009

PM7_Ionization_Energy_ev 9.992

PM7_Energy_Gap_ev 12.001

PM7_Global_Hardness_ev 6.0005

PM7_Global_Softness_ev 0.16665277893508873

PM7_Chemical_Potential_ev -3.9915

PM7_Electronigativity_ev 3.9915

PM7_Back_Donation_Energy_ev -1.500125

PM7_Electrophilicity_ev 1.327562057328556

OPENEYE_Name 1-[(1~{R})-1-methoxyethoxy]pentane

SMILES CCCCCOC(C)OC

Canonical_SMILES CCCCCO[C@@H](OC)C

InChI 1/C8H18O2/c1-4-5-6-7-10-8(2)9-3/h8H,4-7H2,1-3H3

InChI_3D 1S/C8H18O2/c1-4-5-6-7-10-8(2)9-3/h8H,4-7H2,1-3H3/t8-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:28cCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s2;s3s8;s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;3,2,0;5,3,0;0,1,0;0,2,0;0,3,0;1,3,0;3,3,0;4,3,0;2,3,0;.5,0,0;0,-.5,0;-.5,0,0;2.5,2,0;3.5,2,0;3,1.5,0;5,2.5,0;5,3.5,0;5.5,3,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;0,3.5,0;-.5,3,0;1,2.5,0;1,3.5,0;3,3.5,0;

Duplicates ChEBI179847_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179847_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179847_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179847_s0.sdf

Formula	C₈H₁₈O₂
MW	146.23
InChIKey	DSXZWFNXPOIWEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	6
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	2.66
logP	2.1856
PSA	18.46
MR	42.74
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.70754
PM7_Total_Energy_ev	-1816.45747
PM7_Electronic_Energy_ev	-9660.9177
PM7_Dipole_Debye	2.44642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.992
PM7_LUMO_Energy_ev	2.009
PM7_COSMO_Area_square_ang	216.79
PM7_COSMO_Volue_cubic_ang	212.65
PM7_Electron_Affinity_ev	-2.009
PM7_Ionization_Energy_ev	9.992
PM7_Energy_Gap_ev	12.001
PM7_Global_Hardness_ev	6.0005
PM7_Global_Softness_ev	0.16665277893508873
PM7_Chemical_Potential_ev	-3.9915
PM7_Electronigativity_ev	3.9915
PM7_Back_Donation_Energy_ev	-1.500125
PM7_Electrophilicity_ev	1.327562057328556
OPENEYE_Name	1-[(1~{R})-1-methoxyethoxy]pentane
SMILES	CCCCCOC(C)OC
Canonical_SMILES	CCCCCO[C@@H](OC)C
InChI	1/C8H18O2/c1-4-5-6-7-10-8(2)9-3/h8H,4-7H2,1-3H3
InChI_3D	1S/C8H18O2/c1-4-5-6-7-10-8(2)9-3/h8H,4-7H2,1-3H3/t8-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:28cCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s2;s3s8;s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;3,2,0;5,3,0;0,1,0;0,2,0;0,3,0;1,3,0;3,3,0;4,3,0;2,3,0;.5,0,0;0,-.5,0;-.5,0,0;2.5,2,0;3.5,2,0;3,1.5,0;5,2.5,0;5,3.5,0;5.5,3,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;0,3.5,0;-.5,3,0;1,2.5,0;1,3.5,0;3,3.5,0;
Duplicates	ChEBI179847_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179847_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179847_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179847_s0.sdf