CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02768 (3040)

Formula C₅H₁₀O₂

MW 102.13

InChIKey RUPAXCPQAAOIPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 1.5938

PSA 26.3

MR 27.861

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.46967

PM7_Total_Energy_ev -1340.39147

PM7_Electronic_Energy_ev -5793.54311

PM7_Dipole_Debye 2.10683

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.696

PM7_LUMO_Energy_ev 0.962

PM7_COSMO_Area_square_ang 142.97

PM7_COSMO_Volue_cubic_ang 140.39

PM7_Electron_Affinity_ev -0.962

PM7_Ionization_Energy_ev 10.696

PM7_Energy_Gap_ev 11.658

PM7_Global_Hardness_ev 5.829

PM7_Global_Softness_ev 0.171556013038257

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -1.45725

PM7_Electrophilicity_ev 2.0318827414650884

OPENEYE_Name ~{tert}-butyl formate

SMILES C(=O)OC(C)(C)C

Canonical_SMILES O=COC(C)(C)C

InChI 1/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3

InChI_3D 1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3

AuxInfo 1/0/N:2,3,4,1,5,6,7/E:(1,2,3)/rA:17nCCCCCOOHHHHHHHHHH/rB:;;;s2s3s4;d1;s1s5;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;.5,-2.5981,0;-.866,-2.2321,0;.866,-1.2321,0;0,-1.7321,0;1,0,0;-.5,-.866,0;-.25,.433,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.616,-2.6651,0;-1.116,-1.799,0;-1.299,-2.4821,0;.616,-.799,0;1.299,-.9821,0;1.116,-1.6651,0;

Duplicates DB02768

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02768.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02768.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02768.sdf

Formula	C₅H₁₀O₂
MW	102.13
InChIKey	RUPAXCPQAAOIPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	1.5938
PSA	26.3
MR	27.861
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.46967
PM7_Total_Energy_ev	-1340.39147
PM7_Electronic_Energy_ev	-5793.54311
PM7_Dipole_Debye	2.10683
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.696
PM7_LUMO_Energy_ev	0.962
PM7_COSMO_Area_square_ang	142.97
PM7_COSMO_Volue_cubic_ang	140.39
PM7_Electron_Affinity_ev	-0.962
PM7_Ionization_Energy_ev	10.696
PM7_Energy_Gap_ev	11.658
PM7_Global_Hardness_ev	5.829
PM7_Global_Softness_ev	0.171556013038257
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-1.45725
PM7_Electrophilicity_ev	2.0318827414650884
OPENEYE_Name	~{tert}-butyl formate
SMILES	C(=O)OC(C)(C)C
Canonical_SMILES	O=COC(C)(C)C
InChI	1/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3
InChI_3D	1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3
AuxInfo	1/0/N:2,3,4,1,5,6,7/E:(1,2,3)/rA:17nCCCCCOOHHHHHHHHHH/rB:;;;s2s3s4;d1;s1s5;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;.5,-2.5981,0;-.866,-2.2321,0;.866,-1.2321,0;0,-1.7321,0;1,0,0;-.5,-.866,0;-.25,.433,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.616,-2.6651,0;-1.116,-1.799,0;-1.299,-2.4821,0;.616,-.799,0;1.299,-.9821,0;1.116,-1.6651,0;
Duplicates	DB02768
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02768.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02768.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02768.sdf