CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16229_p7 (12930)

Formula C₁₂H₁₉FNO₃S

MW 276.35

InChIKey OSBPYFBXSLJHCR-YBTRLCHFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.6622

PSA 68.36

MR 69.2734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.38302

PM7_Total_Energy_ev -3437.88599

PM7_Electronic_Energy_ev -21060.04583

PM7_Dipole_Debye 19.97712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.435

PM7_LUMO_Energy_ev -4.307

PM7_COSMO_Area_square_ang 310.46

PM7_COSMO_Volue_cubic_ang 322.29

PM7_Electron_Affinity_ev 4.307

PM7_Ionization_Energy_ev 12.435

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -8.371

PM7_Electronigativity_ev 8.371

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 8.621264886811023

OPENEYE_Name 2-(3-fluoro-5-methylsulfonyl-phenoxy)ethyl-propyl-ammonium

SMILES c1c(cc(cc1F)S(=O)(=O)C)OCC[NH2+]CCC

Canonical_SMILES CCC[NH2+]CCOc1cc(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/p+1/fC12H19FNO3S/h14H/q+1

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/p+1

AuxInfo 1/1/N:7,8,9,10,11,12,1,3,2,5,4,6,17,13,14,15,16,18/E:(15,16)/F:m/E:m/CRV:18.6/rA:37nCCCCCCCCCCCCN+OOOFSHHHHHHHHHHHHHHHHHHH/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;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7241,-6.0038,0;0,4.0104,0;-1.7255,-5.0038,0;-1.727,-4.0038,0;-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;-2.2241,-6.0045,0;-1.2241,-6.003,0;-1.7234,-6.5037,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-2.2255,-5.0045,0;-1.2255,-5.003,0;-2.227,-4.0045,0;-1.227,-4.003,0;-1.2299,-2.003,0;-2.2299,-2.0045,0;-2.2313,-1.0045,0;-1.2313,-1.003,0;-2.2284,-3.0045,0;-1.2284,-3.003,0;

Duplicates DB16229_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16229_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16229_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16229_p7.sdf

Formula	C₁₂H₁₉FNO₃S
MW	276.35
InChIKey	OSBPYFBXSLJHCR-YBTRLCHFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.6622
PSA	68.36
MR	69.2734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.38302
PM7_Total_Energy_ev	-3437.88599
PM7_Electronic_Energy_ev	-21060.04583
PM7_Dipole_Debye	19.97712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.435
PM7_LUMO_Energy_ev	-4.307
PM7_COSMO_Area_square_ang	310.46
PM7_COSMO_Volue_cubic_ang	322.29
PM7_Electron_Affinity_ev	4.307
PM7_Ionization_Energy_ev	12.435
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-8.371
PM7_Electronigativity_ev	8.371
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	8.621264886811023
OPENEYE_Name	2-(3-fluoro-5-methylsulfonyl-phenoxy)ethyl-propyl-ammonium
SMILES	c1c(cc(cc1F)S(=O)(=O)C)OCC[NH2+]CCC
Canonical_SMILES	CCC[NH2+]CCOc1cc(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/p+1/fC12H19FNO3S/h14H/q+1
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/p+1
AuxInfo	1/1/N:7,8,9,10,11,12,1,3,2,5,4,6,17,13,14,15,16,18/E:(15,16)/F:m/E:m/CRV:18.6/rA:37nCCCCCCCCCCCCN+OOOFSHHHHHHHHHHHHHHHHHHH/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;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7241,-6.0038,0;0,4.0104,0;-1.7255,-5.0038,0;-1.727,-4.0038,0;-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;-2.2241,-6.0045,0;-1.2241,-6.003,0;-1.7234,-6.5037,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-2.2255,-5.0045,0;-1.2255,-5.003,0;-2.227,-4.0045,0;-1.227,-4.003,0;-1.2299,-2.003,0;-2.2299,-2.0045,0;-2.2313,-1.0045,0;-1.2313,-1.003,0;-2.2284,-3.0045,0;-1.2284,-3.003,0;
Duplicates	DB16229_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16229_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16229_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16229_p7.sdf