CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190182_p0 (104274)

Formula C₈H₁₅NO

MW 141.21

InChIKey JEIZLWNUBXHADF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 1.4364

PSA 29.1

MR 45.3727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.34044

PM7_Total_Energy_ev -1667.08218

PM7_Electronic_Energy_ev -9157.77205

PM7_Dipole_Debye 1.68857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev 0.756

PM7_COSMO_Area_square_ang 188.93

PM7_COSMO_Volue_cubic_ang 193

PM7_Electron_Affinity_ev -0.756

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 9.767

PM7_Global_Hardness_ev 4.8835

PM7_Global_Softness_ev 0.2047711682195147

PM7_Chemical_Potential_ev -4.1275

PM7_Electronigativity_ev 4.1275

PM7_Back_Donation_Energy_ev -1.220875

PM7_Electrophilicity_ev 1.7442670471997543

OPENEYE_Name 1-[(2~{R})-2-piperidyl]propan-2-one

SMILES C(=O)(C)CC1CCCCN1

Canonical_SMILES CC(=O)C[C@H]1CCCCN1

InChI 1/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3

InChI_3D 1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3/t8-/m1/s1

AuxInfo 1/0/N:7,2,3,4,5,8,1,6,9,10/rA:25cCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s1s6;s5s6;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;/rC:1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1784,4.8517,0;1.4725,3.1448,0;0,2.0104,0;2.8037,4.2529,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.5627,5.1716,0;.7942,4.5318,0;.8586,5.236,0;1.9417,2.9719,0;1.0033,3.3177,0;0,2.5104,0;

Duplicates ChEBI190182_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190182_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190182_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190182_p0.sdf

Formula	C₈H₁₅NO
MW	141.21
InChIKey	JEIZLWNUBXHADF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	1.4364
PSA	29.1
MR	45.3727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.34044
PM7_Total_Energy_ev	-1667.08218
PM7_Electronic_Energy_ev	-9157.77205
PM7_Dipole_Debye	1.68857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	0.756
PM7_COSMO_Area_square_ang	188.93
PM7_COSMO_Volue_cubic_ang	193
PM7_Electron_Affinity_ev	-0.756
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	9.767
PM7_Global_Hardness_ev	4.8835
PM7_Global_Softness_ev	0.2047711682195147
PM7_Chemical_Potential_ev	-4.1275
PM7_Electronigativity_ev	4.1275
PM7_Back_Donation_Energy_ev	-1.220875
PM7_Electrophilicity_ev	1.7442670471997543
OPENEYE_Name	1-[(2~{R})-2-piperidyl]propan-2-one
SMILES	C(=O)(C)CC1CCCCN1
Canonical_SMILES	CC(=O)C[C@H]1CCCCN1
InChI	1/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3
InChI_3D	1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3/t8-/m1/s1
AuxInfo	1/0/N:7,2,3,4,5,8,1,6,9,10/rA:25cCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s1s6;s5s6;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;/rC:1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1784,4.8517,0;1.4725,3.1448,0;0,2.0104,0;2.8037,4.2529,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.5627,5.1716,0;.7942,4.5318,0;.8586,5.236,0;1.9417,2.9719,0;1.0033,3.3177,0;0,2.5104,0;
Duplicates	ChEBI190182_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190182_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190182_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190182_p0.sdf