CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03384 (3668)

Formula C₁₁H₁₁FN₂OS

MW 238.28

InChIKey JFUIHGAGFMFNRD-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.3575

PSA 83.69

MR 63.9889

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.18767

PM7_Total_Energy_ev -2809.55098

PM7_Electronic_Energy_ev -15821.1137

PM7_Dipole_Debye 2.39644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 255.7

PM7_COSMO_Volue_cubic_ang 269.82

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 3.0902909673007586

OPENEYE_Name 5-fluoro-~{N}-(2-sulfanylethyl)-1~{H}-indole-2-carboxamide

SMILES c1cc(cc2c1[nH]c(c2)C(=O)NCCS)F

Canonical_SMILES SCCNC(=O)c1cc2c([nH]1)ccc(c2)F

InChI 1/C11H11FN2OS/c12-8-1-2-9-7(5-8)6-10(14-9)11(15)13-3-4-16/h1-2,5-6,14,16H,3-4H2,(H,13,15)/f/h13H

InChI_3D 1S/C11H11FN2OS/c12-8-1-2-9-7(5-8)6-10(14-9)11(15)13-3-4-16/h1-2,5-6,14,16H,3-4H2,(H,13,15)

AuxInfo 1/1/N:2,1,10,11,3,4,5,7,6,8,9,15,13,12,14,16/F:m/rA:27nCCCCCCCCCCCNNOFSHHHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;d4;s8;;s10;s6s8;s9s10;d9;s7;s11;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;4.2858,.5024,0;5.7857,1.3685,0;6.7857,1.3685,0;2.6938,1.3169,0;4.7857,1.3684,0;4.7859,-.3636,0;-.8653,-.5013,0;7.7857,1.3686,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;5.7858,.8685,0;5.7857,1.8685,0;6.7857,1.8685,0;6.7858,.8685,0;2.8483,1.7924,0;4.5357,1.8014,0;8.0357,1.8016,0;

Duplicates DB03384

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03384.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03384.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03384.sdf

Formula	C₁₁H₁₁FN₂OS
MW	238.28
InChIKey	JFUIHGAGFMFNRD-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.3575
PSA	83.69
MR	63.9889
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.18767
PM7_Total_Energy_ev	-2809.55098
PM7_Electronic_Energy_ev	-15821.1137
PM7_Dipole_Debye	2.39644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	255.7
PM7_COSMO_Volue_cubic_ang	269.82
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	3.0902909673007586
OPENEYE_Name	5-fluoro-~{N}-(2-sulfanylethyl)-1~{H}-indole-2-carboxamide
SMILES	c1cc(cc2c1[nH]c(c2)C(=O)NCCS)F
Canonical_SMILES	SCCNC(=O)c1cc2c([nH]1)ccc(c2)F
InChI	1/C11H11FN2OS/c12-8-1-2-9-7(5-8)6-10(14-9)11(15)13-3-4-16/h1-2,5-6,14,16H,3-4H2,(H,13,15)/f/h13H
InChI_3D	1S/C11H11FN2OS/c12-8-1-2-9-7(5-8)6-10(14-9)11(15)13-3-4-16/h1-2,5-6,14,16H,3-4H2,(H,13,15)
AuxInfo	1/1/N:2,1,10,11,3,4,5,7,6,8,9,15,13,12,14,16/F:m/rA:27nCCCCCCCCCCCNNOFSHHHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;d4;s8;;s10;s6s8;s9s10;d9;s7;s11;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;4.2858,.5024,0;5.7857,1.3685,0;6.7857,1.3685,0;2.6938,1.3169,0;4.7857,1.3684,0;4.7859,-.3636,0;-.8653,-.5013,0;7.7857,1.3686,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;5.7858,.8685,0;5.7857,1.8685,0;6.7857,1.8685,0;6.7858,.8685,0;2.8483,1.7924,0;4.5357,1.8014,0;8.0357,1.8016,0;
Duplicates	DB03384
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03384.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03384.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03384.sdf