CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101910_p0 (2056)

Formula C₁₄H₁₇FN₂O₃S₂

MW 344.42

InChIKey ORNYDPYZWVONOG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 3.972

PSA 104.05

MR 85.9414

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.16731

PM7_Total_Energy_ev -4025.33952

PM7_Electronic_Energy_ev -26484.22376

PM7_Dipole_Debye 4.88635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 349.65

PM7_COSMO_Volue_cubic_ang 381.52

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 8.563

PM7_Global_Hardness_ev 4.2815

PM7_Global_Softness_ev 0.23356300362022656

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -1.070375

PM7_Electrophilicity_ev 2.7714016407801005

OPENEYE_Name ~{N}-[2-fluoro-5-[2-(2-thienylmethylamino)ethoxy]phenyl]methanesulfonamide

SMILES c1cc(sc1)CNCCOc2ccc(c(c2)NS(=O)(=O)C)F

Canonical_SMILES Fc1ccc(cc1NS(=O)(=O)C)OCCNCc1cccs1

InChI 1/C14H17FN2O3S2/c1-22(18,19)17-14-9-11(4-5-13(14)15)20-7-6-16-10-12-3-2-8-21-12/h2-5,8-9,16-17H,6-7,10H2,1H3

InChI_3D 1S/C14H17FN2O3S2/c1-22(18,19)17-14-9-11(4-5-13(14)15)20-7-6-16-10-12-3-2-8-21-12/h2-5,8-9,16-17H,6-7,10H2,1H3

AuxInfo 1/0/N:11,1,4,2,3,13,14,6,5,12,8,10,9,7,20,16,15,17,18,19,21,22/E:(18,19)/CRV:22.6/rA:39nCCCCCCCCCCCCCCNNOOOFSSHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d5;s3d7;d4;;s10;;s13;s7;s12s13;;;s8s14;s9;s6s10;s11s15d17d18;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;5.0021,5.7869,0;5.9585,6.0962,0;1.0015,0,0;5.5359,4.1361,0;-.3065,.9518,0;6.4923,4.4454,0;4.7956,4.8084,0;6.7085,5.427,0;1.3133,.9518,0;7.3634,1.3143,0;2.2648,1.2595,0;3.4256,2.545,0;3.6348,3.5229,0;7.7877,3.2687,0;3.2163,1.5672,0;8.5528,2.0793,0;6.5983,2.5037,0;3.8441,4.5007,0;7.66,5.7347,0;.5008,1.5426,0;7.5756,2.2915,0;-.2944,-.4041,0;4.6305,6.1215,0;6.0617,6.5854,0;1.2949,-.4049,0;5.4305,3.6473,0;-.7821,1.1061,0;6.8748,1.4203,0;7.852,1.2082,0;7.2573,.8256,0;2.1109,1.7352,0;2.4186,.7837,0;3.9145,2.4404,0;2.9366,2.6497,0;3.1459,3.6275,0;4.1238,3.4182,0;8.2639,3.4212,0;3.5874,1.2321,0;

Duplicates CHEMBL101910_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101910_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101910_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101910_p0.sdf

Formula	C₁₄H₁₇FN₂O₃S₂
MW	344.42
InChIKey	ORNYDPYZWVONOG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	3.972
PSA	104.05
MR	85.9414
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.16731
PM7_Total_Energy_ev	-4025.33952
PM7_Electronic_Energy_ev	-26484.22376
PM7_Dipole_Debye	4.88635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	349.65
PM7_COSMO_Volue_cubic_ang	381.52
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	8.563
PM7_Global_Hardness_ev	4.2815
PM7_Global_Softness_ev	0.23356300362022656
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-1.070375
PM7_Electrophilicity_ev	2.7714016407801005
OPENEYE_Name	~{N}-[2-fluoro-5-[2-(2-thienylmethylamino)ethoxy]phenyl]methanesulfonamide
SMILES	c1cc(sc1)CNCCOc2ccc(c(c2)NS(=O)(=O)C)F
Canonical_SMILES	Fc1ccc(cc1NS(=O)(=O)C)OCCNCc1cccs1
InChI	1/C14H17FN2O3S2/c1-22(18,19)17-14-9-11(4-5-13(14)15)20-7-6-16-10-12-3-2-8-21-12/h2-5,8-9,16-17H,6-7,10H2,1H3
InChI_3D	1S/C14H17FN2O3S2/c1-22(18,19)17-14-9-11(4-5-13(14)15)20-7-6-16-10-12-3-2-8-21-12/h2-5,8-9,16-17H,6-7,10H2,1H3
AuxInfo	1/0/N:11,1,4,2,3,13,14,6,5,12,8,10,9,7,20,16,15,17,18,19,21,22/E:(18,19)/CRV:22.6/rA:39nCCCCCCCCCCCCCCNNOOOFSSHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d5;s3d7;d4;;s10;;s13;s7;s12s13;;;s8s14;s9;s6s10;s11s15d17d18;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;5.0021,5.7869,0;5.9585,6.0962,0;1.0015,0,0;5.5359,4.1361,0;-.3065,.9518,0;6.4923,4.4454,0;4.7956,4.8084,0;6.7085,5.427,0;1.3133,.9518,0;7.3634,1.3143,0;2.2648,1.2595,0;3.4256,2.545,0;3.6348,3.5229,0;7.7877,3.2687,0;3.2163,1.5672,0;8.5528,2.0793,0;6.5983,2.5037,0;3.8441,4.5007,0;7.66,5.7347,0;.5008,1.5426,0;7.5756,2.2915,0;-.2944,-.4041,0;4.6305,6.1215,0;6.0617,6.5854,0;1.2949,-.4049,0;5.4305,3.6473,0;-.7821,1.1061,0;6.8748,1.4203,0;7.852,1.2082,0;7.2573,.8256,0;2.1109,1.7352,0;2.4186,.7837,0;3.9145,2.4404,0;2.9366,2.6497,0;3.1459,3.6275,0;4.1238,3.4182,0;8.2639,3.4212,0;3.5874,1.2321,0;
Duplicates	CHEMBL101910_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101910_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101910_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101910_p0.sdf