CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16229_p0 (12929)

Formula C₁₂H₁₈FNO₃S

MW 275.34

InChIKey OSBPYFBXSLJHCR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.0793

PSA 63.78

MR 68.0157

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.40316

PM7_Total_Energy_ev -3431.10236

PM7_Electronic_Energy_ev -20725.65219

PM7_Dipole_Debye 5.04496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 307.61

PM7_COSMO_Volue_cubic_ang 317.44

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -5.153

PM7_Electronigativity_ev 5.153

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 3.081871982358403

OPENEYE_Name ~{N}-[2-(3-fluoro-5-methylsulfonyl-phenoxy)ethyl]propan-1-amine

SMILES c1c(cc(cc1F)S(=O)(=O)C)OCCNCCC

Canonical_SMILES CCCNCCOc1cc(F)cc(c1)S(=O)(=O)C

InChI 1/C12H18FNO3S/c1-3-4-14-5-6-17-11-7-10(13)8-12(9-11)18(2,15)16/h7-9,14H,3-6H2,1-2H3

InChI_3D 1S/C12H18FNO3S/c1-3-4-14-5-6-17-11-7-10(13)8-12(9-11)18(2,15)16/h7-9,14H,3-6H2,1-2H3

AuxInfo 1/0/N:7,8,9,10,11,12,1,3,2,5,4,6,17,13,14,15,16,18/E:(15,16)/CRV:18.6/rA:36nCCCCCCCCCCCCNOOOFSHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;s9;;s11;s10s11;;;s4s12;s5;s6s8d14d15;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.3243,-4.5075,0;0,4.0104,0;-3.459,-4.0063,0;-2.5937,-3.505,0;-1.7299,-2.0038,0;-1.7313,-1.0038,0;-1.7284,-3.0038,0;-1,3.0104,0;1,3.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0737,-4.9402,0;-4.575,-4.0749,0;-4.757,-4.7582,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-3.7097,-3.5736,0;-3.2084,-4.4389,0;-2.8444,-3.0724,0;-2.3431,-3.9377,0;-1.2299,-2.003,0;-2.2299,-2.0045,0;-2.2313,-1.0045,0;-1.2313,-1.003,0;-1.2951,-3.2531,0;

Duplicates DB16229_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16229_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16229_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16229_p0.sdf

Formula	C₁₂H₁₈FNO₃S
MW	275.34
InChIKey	OSBPYFBXSLJHCR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.0793
PSA	63.78
MR	68.0157
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.40316
PM7_Total_Energy_ev	-3431.10236
PM7_Electronic_Energy_ev	-20725.65219
PM7_Dipole_Debye	5.04496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	307.61
PM7_COSMO_Volue_cubic_ang	317.44
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-5.153
PM7_Electronigativity_ev	5.153
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	3.081871982358403
OPENEYE_Name	~{N}-[2-(3-fluoro-5-methylsulfonyl-phenoxy)ethyl]propan-1-amine
SMILES	c1c(cc(cc1F)S(=O)(=O)C)OCCNCCC
Canonical_SMILES	CCCNCCOc1cc(F)cc(c1)S(=O)(=O)C
InChI	1/C12H18FNO3S/c1-3-4-14-5-6-17-11-7-10(13)8-12(9-11)18(2,15)16/h7-9,14H,3-6H2,1-2H3
InChI_3D	1S/C12H18FNO3S/c1-3-4-14-5-6-17-11-7-10(13)8-12(9-11)18(2,15)16/h7-9,14H,3-6H2,1-2H3
AuxInfo	1/0/N:7,8,9,10,11,12,1,3,2,5,4,6,17,13,14,15,16,18/E:(15,16)/CRV:18.6/rA:36nCCCCCCCCCCCCNOOOFSHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;s9;;s11;s10s11;;;s4s12;s5;s6s8d14d15;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.3243,-4.5075,0;0,4.0104,0;-3.459,-4.0063,0;-2.5937,-3.505,0;-1.7299,-2.0038,0;-1.7313,-1.0038,0;-1.7284,-3.0038,0;-1,3.0104,0;1,3.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0737,-4.9402,0;-4.575,-4.0749,0;-4.757,-4.7582,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-3.7097,-3.5736,0;-3.2084,-4.4389,0;-2.8444,-3.0724,0;-2.3431,-3.9377,0;-1.2299,-2.003,0;-2.2299,-2.0045,0;-2.2313,-1.0045,0;-1.2313,-1.003,0;-1.2951,-3.2531,0;
Duplicates	DB16229_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16229_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16229_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16229_p0.sdf