CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194434_p0 (2537041)

Formula C₁₀H₁₂FNO

MW 181.21

InChIKey SHTASVBUYVBQSH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.3492

PSA 35.25

MR 48.0654

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.52595

PM7_Total_Energy_ev -2335.99359

PM7_Electronic_Energy_ev -12397.56416

PM7_Dipole_Debye 3.37675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -0.264

PM7_COSMO_Area_square_ang 213.45

PM7_COSMO_Volue_cubic_ang 222.97

PM7_Electron_Affinity_ev 0.264

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 8.852

PM7_Global_Hardness_ev 4.426

PM7_Global_Softness_ev 0.22593764121102575

PM7_Chemical_Potential_ev -4.69

PM7_Electronigativity_ev 4.69

PM7_Back_Donation_Energy_ev -1.1065

PM7_Electrophilicity_ev 2.484873474920922

OPENEYE_Name (1~{R},2~{R})-2-(3-fluoro-4-methoxy-phenyl)cyclopropanamine

SMILES c1cc(c(cc1C2CC2N)F)OC

Canonical_SMILES COc1ccc(cc1F)[C@H]1C[C@H]1N

InChI 1/C10H12FNO/c1-13-10-3-2-6(4-8(10)11)7-5-9(7)12/h2-4,7,9H,5,12H2,1H3

InChI_3D 1S/C10H12FNO/c1-13-10-3-2-6(4-8(10)11)7-5-9(7)12/h2-4,7,9H,5,12H2,1H3/t7-,9-/m1/s1

AuxInfo 1/0/N:10,1,2,3,7,4,8,6,9,5,13,11,12/rA:25cCCCCCCCCCCNOFHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s7s8;;s9;s5s10;s6;s1;s2;s3;s7;s7;s8;s9;s10;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.7172,-.1795,0;1.7328,-.0038,0;2.3776,.763,0;-2.3886,3.3732,0;3.2449,1.2608,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.716,-.6795,0;3.2099,-.0941,0;1.5609,-.4733,0;2.0569,1.1466,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;3.2462,1.7608,0;3.6773,1.0097,0;

Duplicates CHEMBL5194434_p0;CHEMBL5208295_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194434_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194434_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194434_p0.sdf

Formula	C₁₀H₁₂FNO
MW	181.21
InChIKey	SHTASVBUYVBQSH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.3492
PSA	35.25
MR	48.0654
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.52595
PM7_Total_Energy_ev	-2335.99359
PM7_Electronic_Energy_ev	-12397.56416
PM7_Dipole_Debye	3.37675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-0.264
PM7_COSMO_Area_square_ang	213.45
PM7_COSMO_Volue_cubic_ang	222.97
PM7_Electron_Affinity_ev	0.264
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	8.852
PM7_Global_Hardness_ev	4.426
PM7_Global_Softness_ev	0.22593764121102575
PM7_Chemical_Potential_ev	-4.69
PM7_Electronigativity_ev	4.69
PM7_Back_Donation_Energy_ev	-1.1065
PM7_Electrophilicity_ev	2.484873474920922
OPENEYE_Name	(1~{R},2~{R})-2-(3-fluoro-4-methoxy-phenyl)cyclopropanamine
SMILES	c1cc(c(cc1C2CC2N)F)OC
Canonical_SMILES	COc1ccc(cc1F)[C@H]1C[C@H]1N
InChI	1/C10H12FNO/c1-13-10-3-2-6(4-8(10)11)7-5-9(7)12/h2-4,7,9H,5,12H2,1H3
InChI_3D	1S/C10H12FNO/c1-13-10-3-2-6(4-8(10)11)7-5-9(7)12/h2-4,7,9H,5,12H2,1H3/t7-,9-/m1/s1
AuxInfo	1/0/N:10,1,2,3,7,4,8,6,9,5,13,11,12/rA:25cCCCCCCCCCCNOFHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s7s8;;s9;s5s10;s6;s1;s2;s3;s7;s7;s8;s9;s10;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.7172,-.1795,0;1.7328,-.0038,0;2.3776,.763,0;-2.3886,3.3732,0;3.2449,1.2608,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.716,-.6795,0;3.2099,-.0941,0;1.5609,-.4733,0;2.0569,1.1466,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;3.2462,1.7608,0;3.6773,1.0097,0;
Duplicates	CHEMBL5194434_p0;CHEMBL5208295_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194434_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194434_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194434_p0.sdf