CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111529_p7 (12569)

Formula C₁₀H₁₈NO₂

MW 184.26

InChIKey FSBJEHDHWKZHJV-XFWYFJFONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.1843

PSA 30.74

MR 55.0147

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.56949

PM7_Total_Energy_ev -2242.33129

PM7_Electronic_Energy_ev -14231.0553

PM7_Dipole_Debye 9.09494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.733

PM7_LUMO_Energy_ev -3.882

PM7_COSMO_Area_square_ang 220.82

PM7_COSMO_Volue_cubic_ang 238.86

PM7_Electron_Affinity_ev 3.882

PM7_Ionization_Energy_ev 13.733

PM7_Energy_Gap_ev 9.851

PM7_Global_Hardness_ev 4.9255

PM7_Global_Softness_ev 0.20302507359658917

PM7_Chemical_Potential_ev -8.8075

PM7_Electronigativity_ev 8.8075

PM7_Back_Donation_Energy_ev -1.231375

PM7_Electrophilicity_ev 7.874536214597502

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

SMILES C(=O)(C)OC1CC2CC(C1)[NH+](C2)C

Canonical_SMILES CC(=O)O[C@H]1C[C@H]2C[C@@H](C1)[N@@H+](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/p+1/fC10H18NO2/h11H/q+1

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/p+1/t8-,9+,10+/m1/s1

AuxInfo 1/1/N:9,10,2,3,4,5,1,6,7,8,11,12,13/F:m/rA:31cCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/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;s11;/rC:2.2817,.7786,0;-.9053,-.0567,0;-.5,-.866,0;-.5,.8716,0;-2.4554,-.4956,0;-1.5056,-.866,0;-1.5056,.8716,0;;3.049,1.42,0;-4.1881,.3031,0;-2.4504,.51,0;2.4535,-.2065,0;1.3427,1.1224,0;-.5208,.2629,0;-.5421,-.4003,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-1.598,-1.3574,0;-1.5965,1.3633,0;.3827,-.3218,0;3.3696,1.0364,0;2.7283,1.8036,0;3.4326,1.7407,0;-4.2472,.7996,0;-4.129,-.1934,0;-4.6846,.2439,0;-2.5702,.9954,0;

Duplicates CHEMBL111529_p7;CHEMBL325322_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111529_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111529_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111529_p7.sdf

Formula	C₁₀H₁₈NO₂
MW	184.26
InChIKey	FSBJEHDHWKZHJV-XFWYFJFONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.1843
PSA	30.74
MR	55.0147
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.56949
PM7_Total_Energy_ev	-2242.33129
PM7_Electronic_Energy_ev	-14231.0553
PM7_Dipole_Debye	9.09494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.733
PM7_LUMO_Energy_ev	-3.882
PM7_COSMO_Area_square_ang	220.82
PM7_COSMO_Volue_cubic_ang	238.86
PM7_Electron_Affinity_ev	3.882
PM7_Ionization_Energy_ev	13.733
PM7_Energy_Gap_ev	9.851
PM7_Global_Hardness_ev	4.9255
PM7_Global_Softness_ev	0.20302507359658917
PM7_Chemical_Potential_ev	-8.8075
PM7_Electronigativity_ev	8.8075
PM7_Back_Donation_Energy_ev	-1.231375
PM7_Electrophilicity_ev	7.874536214597502
OPENEYE_Name	[(1~{R},3~{S},5~{S},6~{R})-6-methyl-6-azoniabicyclo[3.2.1]octan-3-yl] acetate
SMILES	C(=O)(C)OC1CC2CC(C1)[NH+](C2)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@H]2C[C@@H](C1)[N@@H+](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/p+1/fC10H18NO2/h11H/q+1
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/p+1/t8-,9+,10+/m1/s1
AuxInfo	1/1/N:9,10,2,3,4,5,1,6,7,8,11,12,13/F:m/rA:31cCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/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;s11;/rC:2.2817,.7786,0;-.9053,-.0567,0;-.5,-.866,0;-.5,.8716,0;-2.4554,-.4956,0;-1.5056,-.866,0;-1.5056,.8716,0;;3.049,1.42,0;-4.1881,.3031,0;-2.4504,.51,0;2.4535,-.2065,0;1.3427,1.1224,0;-.5208,.2629,0;-.5421,-.4003,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-1.598,-1.3574,0;-1.5965,1.3633,0;.3827,-.3218,0;3.3696,1.0364,0;2.7283,1.8036,0;3.4326,1.7407,0;-4.2472,.7996,0;-4.129,-.1934,0;-4.6846,.2439,0;-2.5702,.9954,0;
Duplicates	CHEMBL111529_p7;CHEMBL325322_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111529_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111529_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111529_p7.sdf