CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196240 (2539006)

Formula C₁₇H₁₃FN₆O₄S

MW 416.39

InChIKey RGUBECCEVPEUTR-OBXLLMNXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 4.1119

PSA 164.38

MR 102.465

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.42354

PM7_Total_Energy_ev -5202.84876

PM7_Electronic_Energy_ev -40338.759

PM7_Dipole_Debye 7.5986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 358.92

PM7_COSMO_Volue_cubic_ang 426.42

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 3.3835677833028

OPENEYE_Name 3-[[5-fluoro-4-[(2-oxo-3~{H}-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)N)Nc2ncc(c(n2)Nc3ccc4c(c3)[nH]c(=O)o4)F

Canonical_SMILES Fc1cnc(nc1Nc1ccc2c(c1)[nH]c(=O)o2)Nc1cccc(c1)S(=O)(=O)N

InChI 1/C17H13FN6O4S/c18-12-8-20-16(22-9-2-1-3-11(6-9)29(19,26)27)24-15(12)21-10-4-5-14-13(7-10)23-17(25)28-14/h1-8H,(H,23,25)(H2,19,26,27)(H2,20,21,22,24)/f/h21-23H,19H2

InChI_3D 1S/C17H13FN6O4S/c18-12-8-20-16(22-9-2-1-3-11(6-9)29(19,26)27)24-15(12)21-10-4-5-14-13(7-10)23-17(25)28-14/h1-8H,(H,23,25)(H2,19,26,27)(H2,20,21,22,24)

AuxInfo 1/1/N:1,2,5,3,4,7,6,8,11,10,14,13,9,12,15,16,17,28,21,18,22,23,20,19,24,25,26,27,29/E:(26,27)/F:m/E:m/CRV:29.6/rA:42nCCCCCCCCCCCCCCCCCNNNNNNOOOOFSHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;s3d6;s2d7;s4d9;d8;d5s7;s13;;;s8d16;d15s16;s9s17;;s10s15;s11s16;d17;;;s12s17;s13;s14s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s20;s21;s21;s22;s23;/rC:1.7544,-5.9964,0;1.7457,-4.9964,0;0,1.0058,0;.868,1.5138,0;.8868,-6.5041,0;.868,-.4978,0;.0106,-5.0066,0;-1.7291,-3.0052,0;1.736,-.0012,0;;.8782,-4.4989,0;1.736,1.0058,0;-1.7305,-2.0001,0;.0105,-6.0117,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;-.8609,-3.5114,0;.0043,-1.9976,0;2.6938,-.3125,0;-1.7157,-7.0217,0;-.8653,-.5013,0;.8739,-3.4989,0;4.2858,.5024,0;-.3476,-7.3798,0;-1.3576,-5.6536,0;2.6938,1.3169,0;-2.5966,-1.5002,0;-.8526,-6.5167,0;2.1892,-6.2433,0;2.1773,-4.7439,0;-.4337,1.2545,0;.868,2.0138,0;.8912,-7.004,0;.8677,-.9978,0;-.4231,-4.7578,0;-2.1625,-3.2546,0;2.8483,-.788,0;-1.7128,-7.5217,0;-2.1502,-6.7742,0;-1.2987,-.2519,0;1.3058,-3.2471,0;

Duplicates CHEMBL5196240

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196240.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196240.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196240.sdf

Formula	C₁₇H₁₃FN₆O₄S
MW	416.39
InChIKey	RGUBECCEVPEUTR-OBXLLMNXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	4.1119
PSA	164.38
MR	102.465
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.42354
PM7_Total_Energy_ev	-5202.84876
PM7_Electronic_Energy_ev	-40338.759
PM7_Dipole_Debye	7.5986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	358.92
PM7_COSMO_Volue_cubic_ang	426.42
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	3.3835677833028
OPENEYE_Name	3-[[5-fluoro-4-[(2-oxo-3~{H}-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)Nc2ncc(c(n2)Nc3ccc4c(c3)[nH]c(=O)o4)F
Canonical_SMILES	Fc1cnc(nc1Nc1ccc2c(c1)[nH]c(=O)o2)Nc1cccc(c1)S(=O)(=O)N
InChI	1/C17H13FN6O4S/c18-12-8-20-16(22-9-2-1-3-11(6-9)29(19,26)27)24-15(12)21-10-4-5-14-13(7-10)23-17(25)28-14/h1-8H,(H,23,25)(H2,19,26,27)(H2,20,21,22,24)/f/h21-23H,19H2
InChI_3D	1S/C17H13FN6O4S/c18-12-8-20-16(22-9-2-1-3-11(6-9)29(19,26)27)24-15(12)21-10-4-5-14-13(7-10)23-17(25)28-14/h1-8H,(H,23,25)(H2,19,26,27)(H2,20,21,22,24)
AuxInfo	1/1/N:1,2,5,3,4,7,6,8,11,10,14,13,9,12,15,16,17,28,21,18,22,23,20,19,24,25,26,27,29/E:(26,27)/F:m/E:m/CRV:29.6/rA:42nCCCCCCCCCCCCCCCCCNNNNNNOOOOFSHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;s3d6;s2d7;s4d9;d8;d5s7;s13;;;s8d16;d15s16;s9s17;;s10s15;s11s16;d17;;;s12s17;s13;s14s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s20;s21;s21;s22;s23;/rC:1.7544,-5.9964,0;1.7457,-4.9964,0;0,1.0058,0;.868,1.5138,0;.8868,-6.5041,0;.868,-.4978,0;.0106,-5.0066,0;-1.7291,-3.0052,0;1.736,-.0012,0;;.8782,-4.4989,0;1.736,1.0058,0;-1.7305,-2.0001,0;.0105,-6.0117,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;-.8609,-3.5114,0;.0043,-1.9976,0;2.6938,-.3125,0;-1.7157,-7.0217,0;-.8653,-.5013,0;.8739,-3.4989,0;4.2858,.5024,0;-.3476,-7.3798,0;-1.3576,-5.6536,0;2.6938,1.3169,0;-2.5966,-1.5002,0;-.8526,-6.5167,0;2.1892,-6.2433,0;2.1773,-4.7439,0;-.4337,1.2545,0;.868,2.0138,0;.8912,-7.004,0;.8677,-.9978,0;-.4231,-4.7578,0;-2.1625,-3.2546,0;2.8483,-.788,0;-1.7128,-7.5217,0;-2.1502,-6.7742,0;-1.2987,-.2519,0;1.3058,-3.2471,0;
Duplicates	CHEMBL5196240
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196240.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196240.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196240.sdf