CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188722_s0_p7 (103019)

Formula C₁₀H₂₁N₂O₃

MW 217.29

InChIKey REUNVCLBHFFYFH-GBNSVDJUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 1.1678

PSA 75.17

MR 61.4249

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.60832

PM7_Total_Energy_ev -2764.6082

PM7_Electronic_Energy_ev -18106.80002

PM7_Dipole_Debye 14.95842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.114

PM7_LUMO_Energy_ev -4.073

PM7_COSMO_Area_square_ang 256.95

PM7_COSMO_Volue_cubic_ang 276.79

PM7_Electron_Affinity_ev 4.073

PM7_Ionization_Energy_ev 13.114

PM7_Energy_Gap_ev 9.041

PM7_Global_Hardness_ev 4.5205

PM7_Global_Softness_ev 0.22121446742616968

PM7_Chemical_Potential_ev -8.5935

PM7_Electronigativity_ev 8.5935

PM7_Back_Donation_Energy_ev -1.130125

PM7_Electrophilicity_ev 8.168149789846256

OPENEYE_Name ~{tert}-butyl ~{N}-[(3~{R},4~{R})-4-hydroxypiperidin-1-ium-3-yl]carbamate

SMILES C(=O)(NC1C[NH2+]CCC1O)OC(C)(C)C

Canonical_SMILES O[C@@H]1CC[NH2+]C[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)/p+1/fC10H21N2O3/h11-12H/q+1

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)/p+1/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:36cCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHH/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;s11;/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;-.3221,2.3928,0;2.7627,1.2694,0;.9521,-1.8113,0;.3221,2.3928,0;

Duplicates ChEBI188722_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188722_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188722_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188722_s0_p7.sdf

Formula	C₁₀H₂₁N₂O₃
MW	217.29
InChIKey	REUNVCLBHFFYFH-GBNSVDJUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	1.1678
PSA	75.17
MR	61.4249
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.60832
PM7_Total_Energy_ev	-2764.6082
PM7_Electronic_Energy_ev	-18106.80002
PM7_Dipole_Debye	14.95842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.114
PM7_LUMO_Energy_ev	-4.073
PM7_COSMO_Area_square_ang	256.95
PM7_COSMO_Volue_cubic_ang	276.79
PM7_Electron_Affinity_ev	4.073
PM7_Ionization_Energy_ev	13.114
PM7_Energy_Gap_ev	9.041
PM7_Global_Hardness_ev	4.5205
PM7_Global_Softness_ev	0.22121446742616968
PM7_Chemical_Potential_ev	-8.5935
PM7_Electronigativity_ev	8.5935
PM7_Back_Donation_Energy_ev	-1.130125
PM7_Electrophilicity_ev	8.168149789846256
OPENEYE_Name	~{tert}-butyl ~{N}-[(3~{R},4~{R})-4-hydroxypiperidin-1-ium-3-yl]carbamate
SMILES	C(=O)(NC1C[NH2+]CCC1O)OC(C)(C)C
Canonical_SMILES	O[C@@H]1CC[NH2+]C[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)/p+1/fC10H21N2O3/h11-12H/q+1
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)/p+1/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:36cCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHH/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;s11;/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;-.3221,2.3928,0;2.7627,1.2694,0;.9521,-1.8113,0;.3221,2.3928,0;
Duplicates	ChEBI188722_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188722_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188722_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188722_s0_p7.sdf