CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27642 (7738)

Formula C₅H₁₂O

MW 88.15

InChIKey BZLVMXJERCGZMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.4313

PSA 9.23

MR 27.272

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.70712

PM7_Total_Energy_ev -1071.81576

PM7_Electronic_Energy_ev -4828.59152

PM7_Dipole_Debye 1.6103

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.794

PM7_LUMO_Energy_ev 2.478

PM7_COSMO_Area_square_ang 139.8

PM7_COSMO_Volue_cubic_ang 136.11

PM7_Electron_Affinity_ev -2.478

PM7_Ionization_Energy_ev 9.794

PM7_Energy_Gap_ev 12.272

PM7_Global_Hardness_ev 6.136

PM7_Global_Softness_ev 0.16297262059973924

PM7_Chemical_Potential_ev -3.658

PM7_Electronigativity_ev 3.658

PM7_Back_Donation_Energy_ev -1.534

PM7_Electrophilicity_ev 1.0903653846153847

OPENEYE_Name 2-methoxy-2-methyl-propane

SMILES CC(C)(C)OC

Canonical_SMILES COC(C)(C)C

InChI 1/C5H12O/c1-5(2,3)6-4/h1-4H3

InChI_3D 1S/C5H12O/c1-5(2,3)6-4/h1-4H3

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2,3)/rA:18nCCCCCOHHHHHHHHHHHH/rB:;;;s1s2s3;s4s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;1,1,0;0,2,0;-2,1,0;0,1,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;0,2.5,0;-2,.5,0;-2,1.5,0;-2.5,1,0;

Duplicates ChEBI27642

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27642.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27642.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27642.sdf

Formula	C₅H₁₂O
MW	88.15
InChIKey	BZLVMXJERCGZMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.4313
PSA	9.23
MR	27.272
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.70712
PM7_Total_Energy_ev	-1071.81576
PM7_Electronic_Energy_ev	-4828.59152
PM7_Dipole_Debye	1.6103
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.794
PM7_LUMO_Energy_ev	2.478
PM7_COSMO_Area_square_ang	139.8
PM7_COSMO_Volue_cubic_ang	136.11
PM7_Electron_Affinity_ev	-2.478
PM7_Ionization_Energy_ev	9.794
PM7_Energy_Gap_ev	12.272
PM7_Global_Hardness_ev	6.136
PM7_Global_Softness_ev	0.16297262059973924
PM7_Chemical_Potential_ev	-3.658
PM7_Electronigativity_ev	3.658
PM7_Back_Donation_Energy_ev	-1.534
PM7_Electrophilicity_ev	1.0903653846153847
OPENEYE_Name	2-methoxy-2-methyl-propane
SMILES	CC(C)(C)OC
Canonical_SMILES	COC(C)(C)C
InChI	1/C5H12O/c1-5(2,3)6-4/h1-4H3
InChI_3D	1S/C5H12O/c1-5(2,3)6-4/h1-4H3
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2,3)/rA:18nCCCCCOHHHHHHHHHHHH/rB:;;;s1s2s3;s4s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;1,1,0;0,2,0;-2,1,0;0,1,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;0,2.5,0;-2,.5,0;-2,1.5,0;-2.5,1,0;
Duplicates	ChEBI27642
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27642.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27642.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27642.sdf