CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103355 (3460)

Formula C₁₇H₁₆FN₅O₂S

MW 373.41

InChIKey AZHXFKCTCUPFGL-JFRKDZMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 4.9858

PSA 118.38

MR 97.0378

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.96575

PM7_Total_Energy_ev -4467.27925

PM7_Electronic_Energy_ev -32977.14221

PM7_Dipole_Debye 4.43746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 359.7

PM7_COSMO_Volue_cubic_ang 410.92

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 3.07018191755153

OPENEYE_Name 4-[[4-(2-fluoro-5-methyl-anilino)pyrimidin-2-yl]amino]benzenesulfonamide

SMILES c1cc(c(cc1C)Nc2ccnc(n2)Nc3ccc(cc3)S(=O)(=O)N)F

Canonical_SMILES Cc1ccc(c(c1)Nc1ccnc(n1)Nc1ccc(cc1)S(=O)(=O)N)F

InChI 1/C17H16FN5O2S/c1-11-2-7-14(18)15(10-11)22-16-8-9-20-17(23-16)21-12-3-5-13(6-4-12)26(19,24)25/h2-10H,1H3,(H2,19,24,25)(H2,20,21,22,23)/f/h21-22H,19H2

InChI_3D 1S/C17H16FN5O2S/c1-11-2-7-14(18)15(10-11)22-16-8-9-20-17(23-16)21-12-3-5-13(6-4-12)26(19,24)25/h2-10H,1H3,(H2,19,24,25)(H2,20,21,22,23)

AuxInfo 1/1/N:17,1,2,3,5,6,4,7,9,8,10,11,14,13,12,15,16,25,20,18,22,21,19,23,24,26/E:(3,4)(5,6)(24,25)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s1d8;s2d3;s8;s4d12;s5d6;s7;;s10;s9d16;d15s16;;s12s15;s11s16;;;s13;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s20;s20;s21;s22;/rC:3.4654,-3.0079,0;3.4741,2.9976,0;1.7391,3.0026,0;3.4684,-2.0027,0;3.477,4.0028,0;1.742,4.0078,0;;1.7305,-3.0028,0;0,1.0051,0;2.5965,-3.5029,0;2.6052,2.5026,0;1.7334,-1.9976,0;2.6024,-1.4925,0;2.611,4.513,0;.8674,-.4976,0;1.7348,1.0051,0;2.5935,-4.5028,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.513,0;.8674,-1.4976,0;2.6023,1.5026,0;3.6139,5.5101,0;1.6139,5.5159,0;2.6054,-.4925,0;2.6139,5.513,0;3.8974,-3.2598,0;3.906,2.7457,0;1.3057,2.7532,0;3.9029,-1.7553,0;3.9115,4.2502,0;1.309,4.2578,0;-.4327,-.2506,0;1.2971,-3.2521,0;-.4337,1.2538,0;2.0935,-4.5014,0;3.0935,-4.5043,0;2.5921,-5.0028,0;2.1845,6.7642,0;3.0505,6.7617,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates CHEMBL103355

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103355.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103355.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103355.sdf

Formula	C₁₇H₁₆FN₅O₂S
MW	373.41
InChIKey	AZHXFKCTCUPFGL-JFRKDZMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	4.9858
PSA	118.38
MR	97.0378
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.96575
PM7_Total_Energy_ev	-4467.27925
PM7_Electronic_Energy_ev	-32977.14221
PM7_Dipole_Debye	4.43746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	359.7
PM7_COSMO_Volue_cubic_ang	410.92
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	3.07018191755153
OPENEYE_Name	4-[[4-(2-fluoro-5-methyl-anilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(c(cc1C)Nc2ccnc(n2)Nc3ccc(cc3)S(=O)(=O)N)F
Canonical_SMILES	Cc1ccc(c(c1)Nc1ccnc(n1)Nc1ccc(cc1)S(=O)(=O)N)F
InChI	1/C17H16FN5O2S/c1-11-2-7-14(18)15(10-11)22-16-8-9-20-17(23-16)21-12-3-5-13(6-4-12)26(19,24)25/h2-10H,1H3,(H2,19,24,25)(H2,20,21,22,23)/f/h21-22H,19H2
InChI_3D	1S/C17H16FN5O2S/c1-11-2-7-14(18)15(10-11)22-16-8-9-20-17(23-16)21-12-3-5-13(6-4-12)26(19,24)25/h2-10H,1H3,(H2,19,24,25)(H2,20,21,22,23)
AuxInfo	1/1/N:17,1,2,3,5,6,4,7,9,8,10,11,14,13,12,15,16,25,20,18,22,21,19,23,24,26/E:(3,4)(5,6)(24,25)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s1d8;s2d3;s8;s4d12;s5d6;s7;;s10;s9d16;d15s16;;s12s15;s11s16;;;s13;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s20;s20;s21;s22;/rC:3.4654,-3.0079,0;3.4741,2.9976,0;1.7391,3.0026,0;3.4684,-2.0027,0;3.477,4.0028,0;1.742,4.0078,0;;1.7305,-3.0028,0;0,1.0051,0;2.5965,-3.5029,0;2.6052,2.5026,0;1.7334,-1.9976,0;2.6024,-1.4925,0;2.611,4.513,0;.8674,-.4976,0;1.7348,1.0051,0;2.5935,-4.5028,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.513,0;.8674,-1.4976,0;2.6023,1.5026,0;3.6139,5.5101,0;1.6139,5.5159,0;2.6054,-.4925,0;2.6139,5.513,0;3.8974,-3.2598,0;3.906,2.7457,0;1.3057,2.7532,0;3.9029,-1.7553,0;3.9115,4.2502,0;1.309,4.2578,0;-.4327,-.2506,0;1.2971,-3.2521,0;-.4337,1.2538,0;2.0935,-4.5014,0;3.0935,-4.5043,0;2.5921,-5.0028,0;2.1845,6.7642,0;3.0505,6.7617,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	CHEMBL103355
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103355.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103355.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103355.sdf