CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193475_p0 (2535974)

Formula C₁₆H₁₆FNO

MW 257.31

InChIKey XBAFNPTXZHEJKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

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 3.1

logP 3.9196

PSA 35.25

MR 72.5524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.69312

PM7_Total_Energy_ev -3126.58295

PM7_Electronic_Energy_ev -20823.9584

PM7_Dipole_Debye 3.82389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev -0.432

PM7_COSMO_Area_square_ang 281.9

PM7_COSMO_Volue_cubic_ang 321.51

PM7_Electron_Affinity_ev 0.432

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 9.002

PM7_Global_Hardness_ev 4.501

PM7_Global_Softness_ev 0.22217285047767163

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -1.12525

PM7_Electrophilicity_ev 2.7032313930237724

OPENEYE_Name (1~{R},2~{R})-2-(2-benzyloxy-6-fluoro-phenyl)cyclopropanamine

SMILES c1ccc(cc1)COc2cccc(c2C3CC3N)F

Canonical_SMILES N[C@@H]1C[C@@H]1c1c(cccc1F)OCc1ccccc1

InChI 1/C16H16FNO/c17-13-7-4-8-15(16(13)12-9-14(12)18)19-10-11-5-2-1-3-6-11/h1-8,12,14H,9-10,18H2

InChI_3D 1S/C16H16FNO/c17-13-7-4-8-15(16(13)12-9-14(12)18)19-10-11-5-2-1-3-6-11/h1-8,12,14H,9-10,18H2/t12-,14+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,13,16,10,14,12,15,11,9,19,17,18/E:(2,3)(5,6)/rA:35cCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s9s13;s13s14;s10;s15;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;2.601,4.5079,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,4.0116,0;2.6025,5.5131,0;.8675,5.5156,0;0,2.0104,0;.866,4.5104,0;1.7357,6.022,0;-1.2939,7.1529,0;-.6494,6.3883,0;-.3078,7.3302,0;0,3.0104,0;-.3104,8.3302,0;0,4.0104,0;1.7372,7.022,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0333,4.2566,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,3.5116,0;3.0366,5.7612,0;-1.7262,6.9018,0;-1.4663,7.6223,0;-.9701,6.0047,0;.1848,7.2443,0;.5,3.0104,0;-.5,3.0104,0;-.744,8.5791,0;.122,8.5813,0;

Duplicates CHEMBL5193475_p0;CHEMBL5195723_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193475_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193475_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193475_p0.sdf

Formula	C₁₆H₁₆FNO
MW	257.31
InChIKey	XBAFNPTXZHEJKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
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	3.1
logP	3.9196
PSA	35.25
MR	72.5524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.69312
PM7_Total_Energy_ev	-3126.58295
PM7_Electronic_Energy_ev	-20823.9584
PM7_Dipole_Debye	3.82389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	-0.432
PM7_COSMO_Area_square_ang	281.9
PM7_COSMO_Volue_cubic_ang	321.51
PM7_Electron_Affinity_ev	0.432
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	9.002
PM7_Global_Hardness_ev	4.501
PM7_Global_Softness_ev	0.22217285047767163
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-1.12525
PM7_Electrophilicity_ev	2.7032313930237724
OPENEYE_Name	(1~{R},2~{R})-2-(2-benzyloxy-6-fluoro-phenyl)cyclopropanamine
SMILES	c1ccc(cc1)COc2cccc(c2C3CC3N)F
Canonical_SMILES	N[C@@H]1C[C@@H]1c1c(cccc1F)OCc1ccccc1
InChI	1/C16H16FNO/c17-13-7-4-8-15(16(13)12-9-14(12)18)19-10-11-5-2-1-3-6-11/h1-8,12,14H,9-10,18H2
InChI_3D	1S/C16H16FNO/c17-13-7-4-8-15(16(13)12-9-14(12)18)19-10-11-5-2-1-3-6-11/h1-8,12,14H,9-10,18H2/t12-,14+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,13,16,10,14,12,15,11,9,19,17,18/E:(2,3)(5,6)/rA:35cCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s9s13;s13s14;s10;s15;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;2.601,4.5079,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,4.0116,0;2.6025,5.5131,0;.8675,5.5156,0;0,2.0104,0;.866,4.5104,0;1.7357,6.022,0;-1.2939,7.1529,0;-.6494,6.3883,0;-.3078,7.3302,0;0,3.0104,0;-.3104,8.3302,0;0,4.0104,0;1.7372,7.022,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0333,4.2566,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,3.5116,0;3.0366,5.7612,0;-1.7262,6.9018,0;-1.4663,7.6223,0;-.9701,6.0047,0;.1848,7.2443,0;.5,3.0104,0;-.5,3.0104,0;-.744,8.5791,0;.122,8.5813,0;
Duplicates	CHEMBL5193475_p0;CHEMBL5195723_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193475_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193475_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193475_p0.sdf