CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194434_p7 (2537042)

Formula C₁₀H₁₃FNO

MW 182.22

InChIKey SHTASVBUYVBQSH-RSYHCHPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

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 1.41

logP 0.9321

PSA 36.87

MR 49.3231

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.74281

PM7_Total_Energy_ev -2342.79724

PM7_Electronic_Energy_ev -12693.91068

PM7_Dipole_Debye 13.92583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.283

PM7_LUMO_Energy_ev -3.77

PM7_COSMO_Area_square_ang 215.41

PM7_COSMO_Volue_cubic_ang 225.28

PM7_Electron_Affinity_ev 3.77

PM7_Ionization_Energy_ev 12.283

PM7_Energy_Gap_ev 8.513

PM7_Global_Hardness_ev 4.2565

PM7_Global_Softness_ev 0.2349348055914484

PM7_Chemical_Potential_ev -8.0265

PM7_Electronigativity_ev 8.0265

PM7_Back_Donation_Energy_ev -1.064125

PM7_Electrophilicity_ev 7.567802449195348

OPENEYE_Name [(1~{R},2~{R})-2-(3-fluoro-4-methoxy-phenyl)cyclopropyl]ammonium

SMILES c1cc(c(cc1C2CC2[NH3+])F)OC

Canonical_SMILES COc1ccc(cc1F)[C@H]1C[C@H]1[NH3+]

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/p+1/fC10H13FNO/h12H/q+1

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/p+1/t7-,9-/m1/s1

AuxInfo 1/1/N:10,1,2,3,7,4,8,6,9,5,13,11,12/F:m/rA:26cCCCCCCCCCCN+OFHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s7s8;;s9;s5s10;s6;s1;s2;s3;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.375,-.7703,0;1.7328,-.0038,0;1.3884,-.9446,0;-2.3886,3.3732,0;1.3881,-1.9446,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.8081,-.5204,0;2.546,-1.2401,0;2.0546,.3789,0;.8961,-.8572,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.8881,-1.9444,0;1.8881,-1.9448,0;1.3879,-2.4446,0;

Duplicates CHEMBL5194434_p7;CHEMBL5208295_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194434_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194434_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194434_p7.sdf

Formula	C₁₀H₁₃FNO
MW	182.22
InChIKey	SHTASVBUYVBQSH-RSYHCHPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
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	1.41
logP	0.9321
PSA	36.87
MR	49.3231
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.74281
PM7_Total_Energy_ev	-2342.79724
PM7_Electronic_Energy_ev	-12693.91068
PM7_Dipole_Debye	13.92583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.283
PM7_LUMO_Energy_ev	-3.77
PM7_COSMO_Area_square_ang	215.41
PM7_COSMO_Volue_cubic_ang	225.28
PM7_Electron_Affinity_ev	3.77
PM7_Ionization_Energy_ev	12.283
PM7_Energy_Gap_ev	8.513
PM7_Global_Hardness_ev	4.2565
PM7_Global_Softness_ev	0.2349348055914484
PM7_Chemical_Potential_ev	-8.0265
PM7_Electronigativity_ev	8.0265
PM7_Back_Donation_Energy_ev	-1.064125
PM7_Electrophilicity_ev	7.567802449195348
OPENEYE_Name	[(1~{R},2~{R})-2-(3-fluoro-4-methoxy-phenyl)cyclopropyl]ammonium
SMILES	c1cc(c(cc1C2CC2[NH3+])F)OC
Canonical_SMILES	COc1ccc(cc1F)[C@H]1C[C@H]1[NH3+]
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/p+1/fC10H13FNO/h12H/q+1
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/p+1/t7-,9-/m1/s1
AuxInfo	1/1/N:10,1,2,3,7,4,8,6,9,5,13,11,12/F:m/rA:26cCCCCCCCCCCN+OFHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s7s8;;s9;s5s10;s6;s1;s2;s3;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.375,-.7703,0;1.7328,-.0038,0;1.3884,-.9446,0;-2.3886,3.3732,0;1.3881,-1.9446,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.8081,-.5204,0;2.546,-1.2401,0;2.0546,.3789,0;.8961,-.8572,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.8881,-1.9444,0;1.8881,-1.9448,0;1.3879,-2.4446,0;
Duplicates	CHEMBL5194434_p7;CHEMBL5208295_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194434_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194434_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194434_p7.sdf