CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188722_s0_p0 (103018)

Formula C₁₀H₂₀N₂O₃

MW 216.28

InChIKey REUNVCLBHFFYFH-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 0.9536

PSA 70.59

MR 60.4622

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.44018

PM7_Total_Energy_ev -2757.87114

PM7_Electronic_Energy_ev -17769.61824

PM7_Dipole_Debye 3.60049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev 1.018

PM7_COSMO_Area_square_ang 255.14

PM7_COSMO_Volue_cubic_ang 274.95

PM7_Electron_Affinity_ev -1.018

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 10.306

PM7_Global_Hardness_ev 5.153

PM7_Global_Softness_ev 0.19406171162429653

PM7_Chemical_Potential_ev -4.135

PM7_Electronigativity_ev 4.135

PM7_Back_Donation_Energy_ev -1.28825

PM7_Electrophilicity_ev 1.6590554046186687

OPENEYE_Name ~{tert}-butyl ~{N}-[(3~{R},4~{R})-4-hydroxy-3-piperidyl]carbamate

SMILES C(=O)(NC1CNCCC1O)OC(C)(C)C

Canonical_SMILES O[C@@H]1CCNC[C@H]1NC(=O)OC(C)(C)C

InChI 1/C10H20N2O3/c1-10(2,3)15-9(14)12-7-6-11-5-4-8(7)13/h7-8,11,13H,4-6H2,1-3H3,(H,12,14)/f/h12H

InChI_3D 1S/C10H20N2O3/c1-10(2,3)15-9(14)12-7-6-11-5-4-8(7)13/h7-8,11,13H,4-6H2,1-3H3,(H,12,14)/t7-,8-/m1/s1

AuxInfo 1/1/N:7,8,9,2,3,4,5,6,1,10,11,12,14,13,15/E:(1,2,3)/F:m/E:m/rA:35cCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s5;;;;s7s8s9;s3s4;s1s5;d1;s6;s1s10;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;/rC:3.2333,.0331,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;4.1744,-2.4396,0;4.299,-1.0309,0;2.7657,-2.315,0;3.5324,-1.673,0;0,2.0104,0;2.5912,.7997,0;4.2182,.2057,0;1.1236,-1.3417,0;2.8903,-.9063,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;3.7911,-2.7607,0;4.5578,-2.1186,0;4.4954,-2.823,0;4.6201,-1.4143,0;3.978,-.6476,0;4.6824,-.7099,0;2.4447,-1.9317,0;2.3824,-2.636,0;3.0867,-2.6984,0;0,2.5104,0;2.7627,1.2694,0;.9521,-1.8113,0;

Duplicates ChEBI188722_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188722_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188722_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188722_s0_p0.sdf

Formula	C₁₀H₂₀N₂O₃
MW	216.28
InChIKey	REUNVCLBHFFYFH-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	0.9536
PSA	70.59
MR	60.4622
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.44018
PM7_Total_Energy_ev	-2757.87114
PM7_Electronic_Energy_ev	-17769.61824
PM7_Dipole_Debye	3.60049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	1.018
PM7_COSMO_Area_square_ang	255.14
PM7_COSMO_Volue_cubic_ang	274.95
PM7_Electron_Affinity_ev	-1.018
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	10.306
PM7_Global_Hardness_ev	5.153
PM7_Global_Softness_ev	0.19406171162429653
PM7_Chemical_Potential_ev	-4.135
PM7_Electronigativity_ev	4.135
PM7_Back_Donation_Energy_ev	-1.28825
PM7_Electrophilicity_ev	1.6590554046186687
OPENEYE_Name	~{tert}-butyl ~{N}-[(3~{R},4~{R})-4-hydroxy-3-piperidyl]carbamate
SMILES	C(=O)(NC1CNCCC1O)OC(C)(C)C
Canonical_SMILES	O[C@@H]1CCNC[C@H]1NC(=O)OC(C)(C)C
InChI	1/C10H20N2O3/c1-10(2,3)15-9(14)12-7-6-11-5-4-8(7)13/h7-8,11,13H,4-6H2,1-3H3,(H,12,14)/f/h12H
InChI_3D	1S/C10H20N2O3/c1-10(2,3)15-9(14)12-7-6-11-5-4-8(7)13/h7-8,11,13H,4-6H2,1-3H3,(H,12,14)/t7-,8-/m1/s1
AuxInfo	1/1/N:7,8,9,2,3,4,5,6,1,10,11,12,14,13,15/E:(1,2,3)/F:m/E:m/rA:35cCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s5;;;;s7s8s9;s3s4;s1s5;d1;s6;s1s10;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;/rC:3.2333,.0331,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;4.1744,-2.4396,0;4.299,-1.0309,0;2.7657,-2.315,0;3.5324,-1.673,0;0,2.0104,0;2.5912,.7997,0;4.2182,.2057,0;1.1236,-1.3417,0;2.8903,-.9063,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;3.7911,-2.7607,0;4.5578,-2.1186,0;4.4954,-2.823,0;4.6201,-1.4143,0;3.978,-.6476,0;4.6824,-.7099,0;2.4447,-1.9317,0;2.3824,-2.636,0;3.0867,-2.6984,0;0,2.5104,0;2.7627,1.2694,0;.9521,-1.8113,0;
Duplicates	ChEBI188722_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188722_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188722_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188722_s0_p0.sdf