CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188713 (103011)

Formula C₁₆H₃₀N₂O₆

MW 346.42

InChIKey FBVSXKMMQOZUNU-CQIYTRNANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.4411

PSA 113.96

MR 89.8252

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.56293

PM7_Total_Energy_ev -4517.33666

PM7_Electronic_Energy_ev -36355.75846

PM7_Dipole_Debye 1.68729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.693

PM7_LUMO_Energy_ev 0.284

PM7_COSMO_Area_square_ang 376.87

PM7_COSMO_Volue_cubic_ang 456.62

PM7_Electron_Affinity_ev -0.284

PM7_Ionization_Energy_ev 9.693

PM7_Energy_Gap_ev 9.977

PM7_Global_Hardness_ev 4.9885

PM7_Global_Softness_ev 0.20046106043900971

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -1.247125

PM7_Electrophilicity_ev 2.218334193645384

OPENEYE_Name (2~{S})-2,6-bis(~{tert}-butoxycarbonylamino)hexanoic acid

SMILES C(=O)(C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O

Canonical_SMILES O=C(OC(C)(C)C)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C

InChI 1/C16H30N2O6/c1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6/h11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20)/f/h17-19H

InChI_3D 1S/C16H30N2O6/c1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6/h11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20)/t11-/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,9,10,11,12,13,14,1,2,3,15,16,17,18,19,22,20,21,23,24/E:(1,2,3)(4,5,6)(19,20)/F:4,5,6,7,8,9,10,11,12,13,14,1,2,3,15,16,17,18,22,19,20,21,23,24/E:(1,2,3)(4,5,6)/rA:54cCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s1s12;s4s5s6;s7s8s9;s2s13;s3s14;d1;d2;d3;s1;s2s15;s3s16;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s18;s22;/rC:;-4.8301,2.634,0;.366,-2.366,0;-5.6962,5.134,0;-4.6962,4.134,0;-6.6962,4.134,0;2.9641,-1.866,0;1.5981,-1.5,0;2.5981,-3.2321,0;-2.2321,.134,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;-.5,-.866,0;-5.6962,4.134,0;2.0981,-2.366,0;-4.8301,1.634,0;.366,-1.366,0;1,0,0;-3.9641,3.134,0;-.5,-2.866,0;-.5,.866,0;-5.6962,3.134,0;1.2321,-2.866,0;-6.1962,5.134,0;-5.1962,5.134,0;-5.6962,5.634,0;-4.6962,4.634,0;-4.6962,3.634,0;-4.1962,4.134,0;-6.6962,3.634,0;-6.6962,4.634,0;-7.1962,4.134,0;3.2141,-2.299,0;2.7141,-1.433,0;3.3971,-1.616,0;2.0311,-1.25,0;1.1651,-1.75,0;1.3481,-1.067,0;2.1651,-3.4821,0;3.0311,-2.9821,0;2.8481,-3.6651,0;-1.9821,.567,0;-2.4821,-.299,0;-3.3481,.201,0;-2.8481,1.067,0;-1.116,.067,0;-1.616,-.799,0;-4.2141,.701,0;-3.7141,1.567,0;-.75,-1.299,0;-5.2631,1.384,0;.799,-1.116,0;-.25,1.299,0;

Duplicates ChEBI188713

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188713.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188713.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188713.sdf

Formula	C₁₆H₃₀N₂O₆
MW	346.42
InChIKey	FBVSXKMMQOZUNU-CQIYTRNANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.4411
PSA	113.96
MR	89.8252
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.56293
PM7_Total_Energy_ev	-4517.33666
PM7_Electronic_Energy_ev	-36355.75846
PM7_Dipole_Debye	1.68729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.693
PM7_LUMO_Energy_ev	0.284
PM7_COSMO_Area_square_ang	376.87
PM7_COSMO_Volue_cubic_ang	456.62
PM7_Electron_Affinity_ev	-0.284
PM7_Ionization_Energy_ev	9.693
PM7_Energy_Gap_ev	9.977
PM7_Global_Hardness_ev	4.9885
PM7_Global_Softness_ev	0.20046106043900971
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-1.247125
PM7_Electrophilicity_ev	2.218334193645384
OPENEYE_Name	(2~{S})-2,6-bis(~{tert}-butoxycarbonylamino)hexanoic acid
SMILES	C(=O)(C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O
Canonical_SMILES	O=C(OC(C)(C)C)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI	1/C16H30N2O6/c1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6/h11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20)/f/h17-19H
InChI_3D	1S/C16H30N2O6/c1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6/h11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20)/t11-/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,9,10,11,12,13,14,1,2,3,15,16,17,18,19,22,20,21,23,24/E:(1,2,3)(4,5,6)(19,20)/F:4,5,6,7,8,9,10,11,12,13,14,1,2,3,15,16,17,18,22,19,20,21,23,24/E:(1,2,3)(4,5,6)/rA:54cCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s1s12;s4s5s6;s7s8s9;s2s13;s3s14;d1;d2;d3;s1;s2s15;s3s16;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s18;s22;/rC:;-4.8301,2.634,0;.366,-2.366,0;-5.6962,5.134,0;-4.6962,4.134,0;-6.6962,4.134,0;2.9641,-1.866,0;1.5981,-1.5,0;2.5981,-3.2321,0;-2.2321,.134,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;-.5,-.866,0;-5.6962,4.134,0;2.0981,-2.366,0;-4.8301,1.634,0;.366,-1.366,0;1,0,0;-3.9641,3.134,0;-.5,-2.866,0;-.5,.866,0;-5.6962,3.134,0;1.2321,-2.866,0;-6.1962,5.134,0;-5.1962,5.134,0;-5.6962,5.634,0;-4.6962,4.634,0;-4.6962,3.634,0;-4.1962,4.134,0;-6.6962,3.634,0;-6.6962,4.634,0;-7.1962,4.134,0;3.2141,-2.299,0;2.7141,-1.433,0;3.3971,-1.616,0;2.0311,-1.25,0;1.1651,-1.75,0;1.3481,-1.067,0;2.1651,-3.4821,0;3.0311,-2.9821,0;2.8481,-3.6651,0;-1.9821,.567,0;-2.4821,-.299,0;-3.3481,.201,0;-2.8481,1.067,0;-1.116,.067,0;-1.616,-.799,0;-4.2141,.701,0;-3.7141,1.567,0;-.75,-1.299,0;-5.2631,1.384,0;.799,-1.116,0;-.25,1.299,0;
Duplicates	ChEBI188713
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188713.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188713.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188713.sdf