CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193475_p7 (2535975)

Formula C₁₆H₁₇FNO

MW 258.32

InChIKey XBAFNPTXZHEJKJ-HPGYIRMCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 2.5025

PSA 36.87

MR 73.8101

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.31304

PM7_Total_Energy_ev -3133.63541

PM7_Electronic_Energy_ev -21018.90666

PM7_Dipole_Debye 12.45601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.054

PM7_LUMO_Energy_ev -3.555

PM7_COSMO_Area_square_ang 284.37

PM7_COSMO_Volue_cubic_ang 315.15

PM7_Electron_Affinity_ev 3.555

PM7_Ionization_Energy_ev 12.054

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -7.8045

PM7_Electronigativity_ev 7.8045

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 7.166751411930815

OPENEYE_Name [(1~{R},2~{R})-2-(2-benzyloxy-6-fluoro-phenyl)cyclopropyl]ammonium

SMILES c1ccc(cc1)COc2cccc(c2C3CC3[NH3+])F

Canonical_SMILES Fc1cccc(c1[C@H]1C[C@H]1[NH3+])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/p+1/fC16H17FNO/h18H/q+1

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/p+1/t12-,14+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHH/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;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;.6438,6.7789,0;-.0007,6.0143,0;-.3423,6.9562,0;0,3.0104,0;-.3397,7.9561,0;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;1.0761,6.5278,0;.8162,7.2483,0;.32,5.6307,0;-.8349,6.8702,0;-.5,3.0104,0;.5,3.0104,0;-.8397,7.9574,0;.1603,7.9549,0;-.3384,8.4561,0;

Duplicates CHEMBL5193475_p7;CHEMBL5195723_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193475_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193475_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193475_p7.sdf

Formula	C₁₆H₁₇FNO
MW	258.32
InChIKey	XBAFNPTXZHEJKJ-HPGYIRMCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	2.5025
PSA	36.87
MR	73.8101
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.31304
PM7_Total_Energy_ev	-3133.63541
PM7_Electronic_Energy_ev	-21018.90666
PM7_Dipole_Debye	12.45601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.054
PM7_LUMO_Energy_ev	-3.555
PM7_COSMO_Area_square_ang	284.37
PM7_COSMO_Volue_cubic_ang	315.15
PM7_Electron_Affinity_ev	3.555
PM7_Ionization_Energy_ev	12.054
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-7.8045
PM7_Electronigativity_ev	7.8045
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	7.166751411930815
OPENEYE_Name	[(1~{R},2~{R})-2-(2-benzyloxy-6-fluoro-phenyl)cyclopropyl]ammonium
SMILES	c1ccc(cc1)COc2cccc(c2C3CC3[NH3+])F
Canonical_SMILES	Fc1cccc(c1[C@H]1C[C@H]1[NH3+])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/p+1/fC16H17FNO/h18H/q+1
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/p+1/t12-,14+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHH/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;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;.6438,6.7789,0;-.0007,6.0143,0;-.3423,6.9562,0;0,3.0104,0;-.3397,7.9561,0;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;1.0761,6.5278,0;.8162,7.2483,0;.32,5.6307,0;-.8349,6.8702,0;-.5,3.0104,0;.5,3.0104,0;-.8397,7.9574,0;.1603,7.9549,0;-.3384,8.4561,0;
Duplicates	CHEMBL5193475_p7;CHEMBL5195723_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193475_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193475_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193475_p7.sdf