CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194209_s0_p0 (107493)

Formula C₉H₁₆N₂O₂

MW 184.24

InChIKey YNKZAYMCRFZUNL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.3703

PSA 55.56

MR 53.9814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.1451

PM7_Total_Energy_ev -2284.32312

PM7_Electronic_Energy_ev -13418.72798

PM7_Dipole_Debye 2.75733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev 0.348

PM7_COSMO_Area_square_ang 230.24

PM7_COSMO_Volue_cubic_ang 237.13

PM7_Electron_Affinity_ev -0.348

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 9.55

PM7_Global_Hardness_ev 4.775

PM7_Global_Softness_ev 0.2094240837696335

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.19375

PM7_Electrophilicity_ev 2.0521810471204187

OPENEYE_Name allyl (3~{S})-3-aminopiperidine-1-carboxylate

SMILES C=CCOC(=O)N1CCCC(C1)N

Canonical_SMILES C=CCOC(=O)N1CCC[C@@H](C1)N

InChI 1/C9H16N2O2/c1-2-6-13-9(12)11-5-3-4-8(10)7-11/h2,8H,1,3-7,10H2

InChI_3D 1S/C9H16N2O2/c1-2-6-13-9(12)11-5-3-4-8(10)7-11/h2,8H,1,3-7,10H2/t8-/m0/s1

AuxInfo 1/0/N:1,2,4,5,6,9,7,8,3,11,10,12,13/rA:29cCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;;s5s7;s2;s3s6s7;s8;d3;s3s9;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;/rC:0,6.0104,0;-.866,5.5104,0;0,3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-.866,4.5104,0;0,2.0104,0;2.5912,.7997,0;.866,3.5104,0;-.866,3.5104,0;0,6.5104,0;.433,5.7604,0;-1.299,5.7604,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.366,4.5104,0;-1.366,4.5104,0;2.9122,.4164,0;2.7627,1.2694,0;

Duplicates ChEBI194209_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194209_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194209_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194209_s0_p0.sdf

Formula	C₉H₁₆N₂O₂
MW	184.24
InChIKey	YNKZAYMCRFZUNL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.3703
PSA	55.56
MR	53.9814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.1451
PM7_Total_Energy_ev	-2284.32312
PM7_Electronic_Energy_ev	-13418.72798
PM7_Dipole_Debye	2.75733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	0.348
PM7_COSMO_Area_square_ang	230.24
PM7_COSMO_Volue_cubic_ang	237.13
PM7_Electron_Affinity_ev	-0.348
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	9.55
PM7_Global_Hardness_ev	4.775
PM7_Global_Softness_ev	0.2094240837696335
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.19375
PM7_Electrophilicity_ev	2.0521810471204187
OPENEYE_Name	allyl (3~{S})-3-aminopiperidine-1-carboxylate
SMILES	C=CCOC(=O)N1CCCC(C1)N
Canonical_SMILES	C=CCOC(=O)N1CCC[C@@H](C1)N
InChI	1/C9H16N2O2/c1-2-6-13-9(12)11-5-3-4-8(10)7-11/h2,8H,1,3-7,10H2
InChI_3D	1S/C9H16N2O2/c1-2-6-13-9(12)11-5-3-4-8(10)7-11/h2,8H,1,3-7,10H2/t8-/m0/s1
AuxInfo	1/0/N:1,2,4,5,6,9,7,8,3,11,10,12,13/rA:29cCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;;s5s7;s2;s3s6s7;s8;d3;s3s9;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;/rC:0,6.0104,0;-.866,5.5104,0;0,3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-.866,4.5104,0;0,2.0104,0;2.5912,.7997,0;.866,3.5104,0;-.866,3.5104,0;0,6.5104,0;.433,5.7604,0;-1.299,5.7604,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.366,4.5104,0;-1.366,4.5104,0;2.9122,.4164,0;2.7627,1.2694,0;
Duplicates	ChEBI194209_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194209_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194209_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194209_s0_p0.sdf