CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9173_s0_p0 (4137)

Formula C₁₀H₁₈N₂O₂

MW 198.26

InChIKey YYIUHLPAZILPSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 0.7517

PSA 55.56

MR 56.7594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.93954

PM7_Total_Energy_ev -2434.73326

PM7_Electronic_Energy_ev -15463.44317

PM7_Dipole_Debye 4.20676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev 0.977

PM7_COSMO_Area_square_ang 234.84

PM7_COSMO_Volue_cubic_ang 252.65

PM7_Electron_Affinity_ev -0.977

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 9.926

PM7_Global_Hardness_ev 4.963

PM7_Global_Softness_ev 0.20149103364900262

PM7_Chemical_Potential_ev -3.986

PM7_Electronigativity_ev 3.986

PM7_Back_Donation_Energy_ev -1.24075

PM7_Electrophilicity_ev 1.6006645174289744

OPENEYE_Name [(1~{S},4~{S},6~{S},8~{a}~{R})-6-amino-1,2,3,5,6,7,8,8~{a}-octahydroindolizin-1-yl] acetate

SMILES C(=O)(C)OC1CCN2C1CCC(C2)N

Canonical_SMILES N[C@H]1CC[C@H]2N(C1)CC[C@@H]2OC(=O)C

InChI 1/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3

InChI_3D 1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/t8-,9+,10-/m0/s1

AuxInfo 1/0/N:10,3,2,4,5,6,1,8,7,9,12,11,13,14/rA:32cCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s2;s3s6;s4s7;s1;s5s6s7;s8;d1;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s12;s12;/rC:2.875,2.0335,0;.868,.5079,0;;3.2858,-.5036,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;0,-1.0058,0;2.6938,.311,0;3.8695,1.9289,0;1.736,-1.0071,0;-.5955,-2.6514,0;2.4683,2.9471,0;2.2871,1.2246,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;1.1887,-1.8873,0;.5468,-1.8869,0;1.3023,-.2487,0;-.4925,-.9194,0;3.1268,.561,0;3.8172,1.4317,0;3.9218,2.4262,0;4.3668,1.8766,0;-.2734,-3.0338,0;-1.0877,-2.7391,0;

Duplicates ChEBI9173_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9173_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9173_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9173_s0_p0.sdf

Formula	C₁₀H₁₈N₂O₂
MW	198.26
InChIKey	YYIUHLPAZILPSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	0.7517
PSA	55.56
MR	56.7594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.93954
PM7_Total_Energy_ev	-2434.73326
PM7_Electronic_Energy_ev	-15463.44317
PM7_Dipole_Debye	4.20676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	0.977
PM7_COSMO_Area_square_ang	234.84
PM7_COSMO_Volue_cubic_ang	252.65
PM7_Electron_Affinity_ev	-0.977
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	9.926
PM7_Global_Hardness_ev	4.963
PM7_Global_Softness_ev	0.20149103364900262
PM7_Chemical_Potential_ev	-3.986
PM7_Electronigativity_ev	3.986
PM7_Back_Donation_Energy_ev	-1.24075
PM7_Electrophilicity_ev	1.6006645174289744
OPENEYE_Name	[(1~{S},4~{S},6~{S},8~{a}~{R})-6-amino-1,2,3,5,6,7,8,8~{a}-octahydroindolizin-1-yl] acetate
SMILES	C(=O)(C)OC1CCN2C1CCC(C2)N
Canonical_SMILES	N[C@H]1CC[C@H]2N(C1)CC[C@@H]2OC(=O)C
InChI	1/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3
InChI_3D	1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/t8-,9+,10-/m0/s1
AuxInfo	1/0/N:10,3,2,4,5,6,1,8,7,9,12,11,13,14/rA:32cCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s2;s3s6;s4s7;s1;s5s6s7;s8;d1;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s12;s12;/rC:2.875,2.0335,0;.868,.5079,0;;3.2858,-.5036,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;0,-1.0058,0;2.6938,.311,0;3.8695,1.9289,0;1.736,-1.0071,0;-.5955,-2.6514,0;2.4683,2.9471,0;2.2871,1.2246,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;1.1887,-1.8873,0;.5468,-1.8869,0;1.3023,-.2487,0;-.4925,-.9194,0;3.1268,.561,0;3.8172,1.4317,0;3.9218,2.4262,0;4.3668,1.8766,0;-.2734,-3.0338,0;-1.0877,-2.7391,0;
Duplicates	ChEBI9173_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9173_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9173_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9173_s0_p0.sdf