CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111529_p0 (12568)

Formula C₁₀H₁₇NO₂

MW 183.25

InChIKey FSBJEHDHWKZHJV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 0.9701

PSA 29.54

MR 54.052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.10937

PM7_Total_Energy_ev -2235.1195

PM7_Electronic_Energy_ev -13901.10954

PM7_Dipole_Debye 3.19592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev 1.171

PM7_COSMO_Area_square_ang 218.33

PM7_COSMO_Volue_cubic_ang 234.4

PM7_Electron_Affinity_ev -1.171

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 9.982

PM7_Global_Hardness_ev 4.991

PM7_Global_Softness_ev 0.2003606491685033

PM7_Chemical_Potential_ev -3.82

PM7_Electronigativity_ev 3.82

PM7_Back_Donation_Energy_ev -1.24775

PM7_Electrophilicity_ev 1.4618713684632338

OPENEYE_Name [(1~{R},3~{S},5~{S},6~{R})-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] acetate

SMILES C(=O)(C)OC1CC2CC(C1)N(C2)C

Canonical_SMILES CC(=O)O[C@H]1C[C@H]2C[C@@H](C1)N(C2)C

InChI 1/C10H17NO2/c1-7(12)13-10-4-8-3-9(5-10)11(2)6-8/h8-10H,3-6H2,1-2H3

InChI_3D 1S/C10H17NO2/c1-7(12)13-10-4-8-3-9(5-10)11(2)6-8/h8-10H,3-6H2,1-2H3/t8-,9+,10+/m1/s1

AuxInfo 1/0/N:9,10,2,3,4,5,1,6,7,8,11,12,13/rA:30cCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;;;;s2s3s5;s2s4;s3s4;s1;;s5s7s10;d1;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:1.7063,.2976,0;-.9053,-.0567,0;-.5,.8716,0;-.5,-.866,0;-2.4504,.51,0;-1.5056,.8716,0;-1.5056,-.866,0;;1.8781,-.6875,0;-3.9027,-1.4794,0;-2.4554,-.4956,0;2.4735,.939,0;.7672,.6414,0;-.5208,.2629,0;-.5421,-.4003,0;-.5864,1.3641,0;-.0298,1.0417,0;-.0302,-1.037,0;-.5868,-1.3584,0;-2.9469,.4509,0;-2.5702,.9954,0;-1.5965,1.3633,0;-1.598,-1.3574,0;.3827,-.3218,0;2.3707,-.6016,0;1.3856,-.7734,0;1.964,-1.1801,0;-4.1838,-1.0659,0;-3.6216,-1.8929,0;-4.3162,-1.7605,0;

Duplicates CHEMBL111529_p0;CHEMBL325322_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111529_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111529_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111529_p0.sdf

Formula	C₁₀H₁₇NO₂
MW	183.25
InChIKey	FSBJEHDHWKZHJV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	0.9701
PSA	29.54
MR	54.052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.10937
PM7_Total_Energy_ev	-2235.1195
PM7_Electronic_Energy_ev	-13901.10954
PM7_Dipole_Debye	3.19592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	1.171
PM7_COSMO_Area_square_ang	218.33
PM7_COSMO_Volue_cubic_ang	234.4
PM7_Electron_Affinity_ev	-1.171
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	9.982
PM7_Global_Hardness_ev	4.991
PM7_Global_Softness_ev	0.2003606491685033
PM7_Chemical_Potential_ev	-3.82
PM7_Electronigativity_ev	3.82
PM7_Back_Donation_Energy_ev	-1.24775
PM7_Electrophilicity_ev	1.4618713684632338
OPENEYE_Name	[(1~{R},3~{S},5~{S},6~{R})-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] acetate
SMILES	C(=O)(C)OC1CC2CC(C1)N(C2)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@H]2C[C@@H](C1)N(C2)C
InChI	1/C10H17NO2/c1-7(12)13-10-4-8-3-9(5-10)11(2)6-8/h8-10H,3-6H2,1-2H3
InChI_3D	1S/C10H17NO2/c1-7(12)13-10-4-8-3-9(5-10)11(2)6-8/h8-10H,3-6H2,1-2H3/t8-,9+,10+/m1/s1
AuxInfo	1/0/N:9,10,2,3,4,5,1,6,7,8,11,12,13/rA:30cCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;;;;s2s3s5;s2s4;s3s4;s1;;s5s7s10;d1;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:1.7063,.2976,0;-.9053,-.0567,0;-.5,.8716,0;-.5,-.866,0;-2.4504,.51,0;-1.5056,.8716,0;-1.5056,-.866,0;;1.8781,-.6875,0;-3.9027,-1.4794,0;-2.4554,-.4956,0;2.4735,.939,0;.7672,.6414,0;-.5208,.2629,0;-.5421,-.4003,0;-.5864,1.3641,0;-.0298,1.0417,0;-.0302,-1.037,0;-.5868,-1.3584,0;-2.9469,.4509,0;-2.5702,.9954,0;-1.5965,1.3633,0;-1.598,-1.3574,0;.3827,-.3218,0;2.3707,-.6016,0;1.3856,-.7734,0;1.964,-1.1801,0;-4.1838,-1.0659,0;-3.6216,-1.8929,0;-4.3162,-1.7605,0;
Duplicates	CHEMBL111529_p0;CHEMBL325322_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111529_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111529_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111529_p0.sdf