CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07000 (6340)

Formula C₂₁H₁₆F₂N₄O₃S

MW 442.44

InChIKey ILXJWLWSYAWJKZ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 5.0495

PSA 113.19

MR 112.192

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.63371

PM7_Total_Energy_ev -5532.58466

PM7_Electronic_Energy_ev -46029.95055

PM7_Dipole_Debye 3.87726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.604

PM7_LUMO_Energy_ev -1.269

PM7_COSMO_Area_square_ang 368.26

PM7_COSMO_Volue_cubic_ang 483.35

PM7_Electron_Affinity_ev 1.269

PM7_Ionization_Energy_ev 9.604

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -5.4365

PM7_Electronigativity_ev 5.4365

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 3.545954679064187

OPENEYE_Name ~{N}-[2,4-difluoro-3-[5-(3-pyridyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide

SMILES c1cc(cnc1)c2cc3c(c[nH]c3nc2)C(=O)c4c(ccc(c4F)NS(=O)(=O)CC)F

Canonical_SMILES CCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(cn2)c1cccnc1)F

InChI 1/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)/f/h26H

InChI_3D 1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)

AuxInfo 1/1/N:20,21,1,2,4,3,6,5,7,8,9,11,12,10,13,16,15,14,17,19,18,29,30,22,23,24,25,26,27,28,31/E:(29,30)/F:m/E:m/CRV:31.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFSHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;d5;s2d7;s5d8s11;d9s10;;s3;s4d14;s14d15;s10;s13s14;;s20;d6s7;s8d18;s9s18;s15;d19;;;s16;s17;s21s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s24;s25;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;6.1723,3.6146,0;5.4988,4.3538,0;.868,1.5137,0;-2.6068,2.5009,0;-.8719,2.5085,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;2.6938,1.3168,0;4.2128,3.189,0;5.8644,2.6577,0;4.5206,4.1459,0;4.8831,2.44,0;1.736,-.0013,0;3.2346,2.9811,0;9.9738,2.005,0;8.9968,1.7914,0;-1.7416,3.0124,0;.868,-.4979,0;2.6938,-.3126,0;7.043,1.3641,0;2.5655,3.7243,0;7.8063,2.5546,0;8.2336,.6008,0;3.8504,4.8881,0;4.5769,1.4881,0;8.0199,1.5777,0;-3.034,1.2432,0;-1.7306,.502,0;6.6609,3.7207,0;5.6519,4.8298,0;.868,2.0137,0;-3.0417,2.7477,0;-.4392,2.7591,0;-.4327,-.2506,0;3.7858,.5022,0;10.0806,1.5166,0;9.8669,2.4935,0;10.4622,2.1118,0;8.89,2.2798,0;9.1037,1.3029,0;2.8483,-.7881,0;6.8913,.8876,0;

Duplicates DB07000

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07000.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07000.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07000.sdf

Formula	C₂₁H₁₆F₂N₄O₃S
MW	442.44
InChIKey	ILXJWLWSYAWJKZ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	5.0495
PSA	113.19
MR	112.192
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.63371
PM7_Total_Energy_ev	-5532.58466
PM7_Electronic_Energy_ev	-46029.95055
PM7_Dipole_Debye	3.87726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.604
PM7_LUMO_Energy_ev	-1.269
PM7_COSMO_Area_square_ang	368.26
PM7_COSMO_Volue_cubic_ang	483.35
PM7_Electron_Affinity_ev	1.269
PM7_Ionization_Energy_ev	9.604
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-5.4365
PM7_Electronigativity_ev	5.4365
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	3.545954679064187
OPENEYE_Name	~{N}-[2,4-difluoro-3-[5-(3-pyridyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide
SMILES	c1cc(cnc1)c2cc3c(c[nH]c3nc2)C(=O)c4c(ccc(c4F)NS(=O)(=O)CC)F
Canonical_SMILES	CCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(cn2)c1cccnc1)F
InChI	1/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)/f/h26H
InChI_3D	1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)
AuxInfo	1/1/N:20,21,1,2,4,3,6,5,7,8,9,11,12,10,13,16,15,14,17,19,18,29,30,22,23,24,25,26,27,28,31/E:(29,30)/F:m/E:m/CRV:31.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFSHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;d5;s2d7;s5d8s11;d9s10;;s3;s4d14;s14d15;s10;s13s14;;s20;d6s7;s8d18;s9s18;s15;d19;;;s16;s17;s21s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s24;s25;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;6.1723,3.6146,0;5.4988,4.3538,0;.868,1.5137,0;-2.6068,2.5009,0;-.8719,2.5085,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;2.6938,1.3168,0;4.2128,3.189,0;5.8644,2.6577,0;4.5206,4.1459,0;4.8831,2.44,0;1.736,-.0013,0;3.2346,2.9811,0;9.9738,2.005,0;8.9968,1.7914,0;-1.7416,3.0124,0;.868,-.4979,0;2.6938,-.3126,0;7.043,1.3641,0;2.5655,3.7243,0;7.8063,2.5546,0;8.2336,.6008,0;3.8504,4.8881,0;4.5769,1.4881,0;8.0199,1.5777,0;-3.034,1.2432,0;-1.7306,.502,0;6.6609,3.7207,0;5.6519,4.8298,0;.868,2.0137,0;-3.0417,2.7477,0;-.4392,2.7591,0;-.4327,-.2506,0;3.7858,.5022,0;10.0806,1.5166,0;9.8669,2.4935,0;10.4622,2.1118,0;8.89,2.2798,0;9.1037,1.3029,0;2.8483,-.7881,0;6.8913,.8876,0;
Duplicates	DB07000
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07000.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07000.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07000.sdf