CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48500 (14032)

Formula C₁₀H₁₈O₅

MW 218.25

InChIKey DYHSDKLCOJIUFX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 2.8732

PSA 61.83

MR 54.693

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.0993

PM7_Total_Energy_ev -2948.70205

PM7_Electronic_Energy_ev -17849.30262

PM7_Dipole_Debye 2.02748

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.874

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 259.59

PM7_COSMO_Volue_cubic_ang 272.72

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 10.874

PM7_Energy_Gap_ev 10.401

PM7_Global_Hardness_ev 5.2005

PM7_Global_Softness_ev 0.19228920296125374

PM7_Chemical_Potential_ev -5.6735

PM7_Electronigativity_ev 5.6735

PM7_Back_Donation_Energy_ev -1.300125

PM7_Electrophilicity_ev 3.094760335544659

OPENEYE_Name ~{tert}-butoxycarbonyl ~{tert}-butyl carbonate

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

Canonical_SMILES O=C(OC(C)(C)C)OC(=O)OC(C)(C)C

InChI 1/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3

InChI_3D 1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3

AuxInfo 1/0/N:3,4,5,6,7,8,1,2,9,10,11,12,13,14,15/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(14,15)/rA:33nCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4s5;s6s7s8;d1;d2;s1s2;s1s9;s2s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;0,-1.7321,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-2.5,-2.5981,0;-1.5,-3.5981,0;-1.5,-1.5981,0;0,1.7321,0;-1.5,-2.5981,0;1,0,0;1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;-2.5,-2.0981,0;-2.5,-3.0981,0;-3,-2.5981,0;-2,-3.5981,0;-1,-3.5981,0;-1.5,-4.0981,0;-1,-1.5981,0;-2,-1.5981,0;-1.5,-1.0981,0;

Duplicates ChEBI48500

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48500.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48500.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48500.sdf

Formula	C₁₀H₁₈O₅
MW	218.25
InChIKey	DYHSDKLCOJIUFX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	2.8732
PSA	61.83
MR	54.693
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.0993
PM7_Total_Energy_ev	-2948.70205
PM7_Electronic_Energy_ev	-17849.30262
PM7_Dipole_Debye	2.02748
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.874
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	259.59
PM7_COSMO_Volue_cubic_ang	272.72
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	10.874
PM7_Energy_Gap_ev	10.401
PM7_Global_Hardness_ev	5.2005
PM7_Global_Softness_ev	0.19228920296125374
PM7_Chemical_Potential_ev	-5.6735
PM7_Electronigativity_ev	5.6735
PM7_Back_Donation_Energy_ev	-1.300125
PM7_Electrophilicity_ev	3.094760335544659
OPENEYE_Name	~{tert}-butoxycarbonyl ~{tert}-butyl carbonate
SMILES	C(=O)(OC(=O)OC(C)(C)C)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)OC(=O)OC(C)(C)C
InChI	1/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3
InChI_3D	1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3
AuxInfo	1/0/N:3,4,5,6,7,8,1,2,9,10,11,12,13,14,15/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(14,15)/rA:33nCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4s5;s6s7s8;d1;d2;s1s2;s1s9;s2s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;0,-1.7321,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-2.5,-2.5981,0;-1.5,-3.5981,0;-1.5,-1.5981,0;0,1.7321,0;-1.5,-2.5981,0;1,0,0;1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;-2.5,-2.0981,0;-2.5,-3.0981,0;-3,-2.5981,0;-2,-3.5981,0;-1,-3.5981,0;-1.5,-4.0981,0;-1,-1.5981,0;-2,-1.5981,0;-1.5,-1.0981,0;
Duplicates	ChEBI48500
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48500.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48500.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48500.sdf