CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111905_p0 (13005)

Formula C₉H₁₃FN₂O

MW 184.21

InChIKey HHIMAMYWVQLLRY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.5983

PSA 34.15

MR 47.9097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.78418

PM7_Total_Energy_ev -2413.38928

PM7_Electronic_Energy_ev -12632.01247

PM7_Dipole_Debye 5.07663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 224.96

PM7_COSMO_Volue_cubic_ang 228.68

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 8.806

PM7_Global_Hardness_ev 4.403

PM7_Global_Softness_ev 0.2271178741766977

PM7_Chemical_Potential_ev -5.061

PM7_Electronigativity_ev 5.061

PM7_Back_Donation_Energy_ev -1.10075

PM7_Electrophilicity_ev 2.9086669316375198

OPENEYE_Name (2~{R})-1-[(6-fluoro-3-pyridyl)oxy]-~{N}-methyl-propan-2-amine

SMILES c1cc(ncc1OCC(C)NC)F

Canonical_SMILES CN[C@@H](COc1ccc(nc1)F)C

InChI 1/C9H13FN2O/c1-7(11-2)6-13-8-3-4-9(10)12-5-8/h3-5,7,11H,6H2,1-2H3

InChI_3D 1S/C9H13FN2O/c1-7(11-2)6-13-8-3-4-9(10)12-5-8/h3-5,7,11H,6H2,1-2H3/t7-/m1/s1

AuxInfo 1/0/N:6,7,1,2,3,8,9,4,5,13,11,10,12/rA:26cCCCCCCCCCNNOFHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;s6s8;s3d5;s7s9;s4s8;s5;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.9676,1.8605,0;4.965,.1255,0;2.5995,.495,0;3.4663,.9937,0;0,2.0104,0;3.965,.127,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.5342,1.6111,0;3.4009,2.1099,0;2.7182,2.2939,0;4.9658,.6255,0;4.9643,-.3745,0;5.465,.1248,0;2.8489,.0616,0;2.3502,.9284,0;3.8997,1.2431,0;3.7144,-.3057,0;

Duplicates CHEMBL111905_p0;CHEMBL113319_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111905_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111905_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111905_p0.sdf

Formula	C₉H₁₃FN₂O
MW	184.21
InChIKey	HHIMAMYWVQLLRY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.5983
PSA	34.15
MR	47.9097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.78418
PM7_Total_Energy_ev	-2413.38928
PM7_Electronic_Energy_ev	-12632.01247
PM7_Dipole_Debye	5.07663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	224.96
PM7_COSMO_Volue_cubic_ang	228.68
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	8.806
PM7_Global_Hardness_ev	4.403
PM7_Global_Softness_ev	0.2271178741766977
PM7_Chemical_Potential_ev	-5.061
PM7_Electronigativity_ev	5.061
PM7_Back_Donation_Energy_ev	-1.10075
PM7_Electrophilicity_ev	2.9086669316375198
OPENEYE_Name	(2~{R})-1-[(6-fluoro-3-pyridyl)oxy]-~{N}-methyl-propan-2-amine
SMILES	c1cc(ncc1OCC(C)NC)F
Canonical_SMILES	CN[C@@H](COc1ccc(nc1)F)C
InChI	1/C9H13FN2O/c1-7(11-2)6-13-8-3-4-9(10)12-5-8/h3-5,7,11H,6H2,1-2H3
InChI_3D	1S/C9H13FN2O/c1-7(11-2)6-13-8-3-4-9(10)12-5-8/h3-5,7,11H,6H2,1-2H3/t7-/m1/s1
AuxInfo	1/0/N:6,7,1,2,3,8,9,4,5,13,11,10,12/rA:26cCCCCCCCCCNNOFHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;s6s8;s3d5;s7s9;s4s8;s5;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.9676,1.8605,0;4.965,.1255,0;2.5995,.495,0;3.4663,.9937,0;0,2.0104,0;3.965,.127,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.5342,1.6111,0;3.4009,2.1099,0;2.7182,2.2939,0;4.9658,.6255,0;4.9643,-.3745,0;5.465,.1248,0;2.8489,.0616,0;2.3502,.9284,0;3.8997,1.2431,0;3.7144,-.3057,0;
Duplicates	CHEMBL111905_p0;CHEMBL113319_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111905_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111905_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111905_p0.sdf