CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194956_m2_s0_p0 (2537616)

Formula C₁₃H₂₁FN₂O₃S

MW 304.38

InChIKey XDRCSNHWQSZRLD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 3.2858

PSA 100.8

MR 76.9009

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.93148

PM7_Total_Energy_ev -3781.33568

PM7_Electronic_Energy_ev -26788.19638

PM7_Dipole_Debye 4.5425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 305.12

PM7_COSMO_Volue_cubic_ang 361.34

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 8.323

PM7_Global_Hardness_ev 4.1615

PM7_Global_Softness_ev 0.24029796948215787

PM7_Chemical_Potential_ev -4.5845

PM7_Electronigativity_ev 4.5845

PM7_Back_Donation_Energy_ev -1.040375

PM7_Electrophilicity_ev 2.5252481376907365

OPENEYE_Name (2~{S})-2-(4-amino-3-fluoro-5-methylsulfonyl-phenyl)-2-(~{tert}-butylamino)ethanol

SMILES c1c(cc(c(c1F)N)S(=O)(=O)C)C(CO)NC(C)(C)C

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

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/t10-/m1/s1

AuxInfo 1/0/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)/CRV:20.6/rA:41cCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.9806,.1165,0;-4.6126,-1.249,0;-3.6151,.4845,0;0,4.0104,0;-1.8805,-1.245,0;-2.3818,-.3797,0;-4.1138,-.3822,0;2.3856,2.3732,0;-3.2471,-.881,0;-1,3.0104,0;1,3.0104,0;-1.3793,-2.1103,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-4.7312,.5499,0;-5.2299,-.3168,0;-5.4139,.3659,0;-5.0459,-.9996,0;-4.1792,-1.4983,0;-4.8619,-1.6823,0;-3.1817,.2352,0;-4.0485,.7339,0;-3.3657,.9179,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-2.3132,-1.4956,0;-1.4479,-.9944,0;-2.6324,.053,0;2.3871,2.8732,0;2.8179,2.1219,0;-3.2463,-1.381,0;-1.6286,-2.5437,0;

Duplicates CHEMBL5194956_m2_s0_p0;CHEMBL5222430_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194956_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194956_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194956_m2_s0_p0.sdf

Formula	C₁₃H₂₁FN₂O₃S
MW	304.38
InChIKey	XDRCSNHWQSZRLD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	3.2858
PSA	100.8
MR	76.9009
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.93148
PM7_Total_Energy_ev	-3781.33568
PM7_Electronic_Energy_ev	-26788.19638
PM7_Dipole_Debye	4.5425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	305.12
PM7_COSMO_Volue_cubic_ang	361.34
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	8.323
PM7_Global_Hardness_ev	4.1615
PM7_Global_Softness_ev	0.24029796948215787
PM7_Chemical_Potential_ev	-4.5845
PM7_Electronigativity_ev	4.5845
PM7_Back_Donation_Energy_ev	-1.040375
PM7_Electrophilicity_ev	2.5252481376907365
OPENEYE_Name	(2~{S})-2-(4-amino-3-fluoro-5-methylsulfonyl-phenyl)-2-(~{tert}-butylamino)ethanol
SMILES	c1c(cc(c(c1F)N)S(=O)(=O)C)C(CO)NC(C)(C)C
Canonical_SMILES	OC[C@H](c1cc(F)c(c(c1)S(=O)(=O)C)N)NC(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
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/t10-/m1/s1
AuxInfo	1/0/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)/CRV:20.6/rA:41cCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.9806,.1165,0;-4.6126,-1.249,0;-3.6151,.4845,0;0,4.0104,0;-1.8805,-1.245,0;-2.3818,-.3797,0;-4.1138,-.3822,0;2.3856,2.3732,0;-3.2471,-.881,0;-1,3.0104,0;1,3.0104,0;-1.3793,-2.1103,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-4.7312,.5499,0;-5.2299,-.3168,0;-5.4139,.3659,0;-5.0459,-.9996,0;-4.1792,-1.4983,0;-4.8619,-1.6823,0;-3.1817,.2352,0;-4.0485,.7339,0;-3.3657,.9179,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-2.3132,-1.4956,0;-1.4479,-.9944,0;-2.6324,.053,0;2.3871,2.8732,0;2.8179,2.1219,0;-3.2463,-1.381,0;-1.6286,-2.5437,0;
Duplicates	CHEMBL5194956_m2_s0_p0;CHEMBL5222430_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194956_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194956_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194956_m2_s0_p0.sdf