CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194956_m2_s0_p7 (2537617)

Formula C₁₃H₂₂FN₂O₃S

MW 305.39

InChIKey XDRCSNHWQSZRLD-FWIKVPHFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.8687

PSA 105.38

MR 78.1586

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.22415

PM7_Total_Energy_ev -3788.41884

PM7_Electronic_Energy_ev -27147.27848

PM7_Dipole_Debye 11.92194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.102

PM7_LUMO_Energy_ev -3.873

PM7_COSMO_Area_square_ang 308.12

PM7_COSMO_Volue_cubic_ang 361.19

PM7_Electron_Affinity_ev 3.873

PM7_Ionization_Energy_ev 12.102

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -7.9875

PM7_Electronigativity_ev 7.9875

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 7.753087404301859

OPENEYE_Name [(1~{S})-1-(4-amino-3-fluoro-5-methylsulfonyl-phenyl)-2-hydroxy-ethyl]-~{tert}-butyl-ammonium

SMILES c1c(cc(c(c1F)N)S(=O)(=O)C)C(CO)[NH2+]C(C)(C)C

Canonical_SMILES OC[C@H](c1cc(F)c(c(c1)S(=O)(=O)C)N)[NH2+]C(C)(C)C

InChI 1/C13H21FN2O3S/c1-13(2,3)16-10(7-17)8-5-9(14)12(15)11(6-8)20(4,18)19/h5-6,10,16-17H,7,15H2,1-4H3/p+1/fC13H22FN2O3S/h16H/q+1

InChI_3D 1S/C13H21FN2O3S/c1-13(2,3)16-10(7-17)8-5-9(14)12(15)11(6-8)20(4,18)19/h5-6,10,16-17H,7,15H2,1-4H3/p+1/t10-/m1/s1

AuxInfo 1/1/N:7,8,9,10,1,2,11,3,5,12,6,4,13,19,14,15,18,16,17,20/E:(1,2,3)(18,19)/F:m/E:m/CRV:20.6/rA:42cCCCCCCCCCCCCCNN+OOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;;;;s3s11;s7s8s9;s4;s12s13;;;s11;s5;s6s10d16d17;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s15;s18;s15;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.9777,-1.8835,0;-3.6111,-2.2475,0;-4.6136,-.5169,0;0,4.0104,0;-2.883,.4856,0;-2.3818,-.3797,0;-4.1124,-1.3822,0;2.3856,2.3732,0;-3.2471,-.881,0;-1,3.0104,0;1,3.0104,0;-3.3843,1.3509,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-5.2283,-1.4508,0;-4.727,-2.3161,0;-5.4103,-2.1341,0;-4.0438,-2.4981,0;-3.1785,-1.9969,0;-3.3605,-2.6802,0;-4.181,-.2663,0;-5.0463,-.7675,0;-4.8643,-.0843,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-3.3157,.235,0;-2.4504,.7362,0;-2.1311,-.8123,0;2.3871,2.8732,0;2.8179,2.1219,0;-2.9964,-1.3136,0;-3.8843,1.3502,0;-3.4977,-.4483,0;

Duplicates CHEMBL5194956_m2_s0_p7;CHEMBL5222430_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194956_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194956_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194956_m2_s0_p7.sdf

Formula	C₁₃H₂₂FN₂O₃S
MW	305.39
InChIKey	XDRCSNHWQSZRLD-FWIKVPHFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.8687
PSA	105.38
MR	78.1586
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.22415
PM7_Total_Energy_ev	-3788.41884
PM7_Electronic_Energy_ev	-27147.27848
PM7_Dipole_Debye	11.92194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.102
PM7_LUMO_Energy_ev	-3.873
PM7_COSMO_Area_square_ang	308.12
PM7_COSMO_Volue_cubic_ang	361.19
PM7_Electron_Affinity_ev	3.873
PM7_Ionization_Energy_ev	12.102
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-7.9875
PM7_Electronigativity_ev	7.9875
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	7.753087404301859
OPENEYE_Name	[(1~{S})-1-(4-amino-3-fluoro-5-methylsulfonyl-phenyl)-2-hydroxy-ethyl]-~{tert}-butyl-ammonium
SMILES	c1c(cc(c(c1F)N)S(=O)(=O)C)C(CO)[NH2+]C(C)(C)C
Canonical_SMILES	OC[C@H](c1cc(F)c(c(c1)S(=O)(=O)C)N)[NH2+]C(C)(C)C
InChI	1/C13H21FN2O3S/c1-13(2,3)16-10(7-17)8-5-9(14)12(15)11(6-8)20(4,18)19/h5-6,10,16-17H,7,15H2,1-4H3/p+1/fC13H22FN2O3S/h16H/q+1
InChI_3D	1S/C13H21FN2O3S/c1-13(2,3)16-10(7-17)8-5-9(14)12(15)11(6-8)20(4,18)19/h5-6,10,16-17H,7,15H2,1-4H3/p+1/t10-/m1/s1
AuxInfo	1/1/N:7,8,9,10,1,2,11,3,5,12,6,4,13,19,14,15,18,16,17,20/E:(1,2,3)(18,19)/F:m/E:m/CRV:20.6/rA:42cCCCCCCCCCCCCCNN+OOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;;;;s3s11;s7s8s9;s4;s12s13;;;s11;s5;s6s10d16d17;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s15;s18;s15;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.9777,-1.8835,0;-3.6111,-2.2475,0;-4.6136,-.5169,0;0,4.0104,0;-2.883,.4856,0;-2.3818,-.3797,0;-4.1124,-1.3822,0;2.3856,2.3732,0;-3.2471,-.881,0;-1,3.0104,0;1,3.0104,0;-3.3843,1.3509,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-5.2283,-1.4508,0;-4.727,-2.3161,0;-5.4103,-2.1341,0;-4.0438,-2.4981,0;-3.1785,-1.9969,0;-3.3605,-2.6802,0;-4.181,-.2663,0;-5.0463,-.7675,0;-4.8643,-.0843,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-3.3157,.235,0;-2.4504,.7362,0;-2.1311,-.8123,0;2.3871,2.8732,0;2.8179,2.1219,0;-2.9964,-1.3136,0;-3.8843,1.3502,0;-3.4977,-.4483,0;
Duplicates	CHEMBL5194956_m2_s0_p7;CHEMBL5222430_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194956_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194956_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194956_m2_s0_p7.sdf