CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187154 (2529052)

Formula C₂₁H₁₉FN₄O₃S

MW 426.47

InChIKey GGVCHBYJMASMQP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 5.6397

PSA 105.35

MR 113.609

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.34545

PM7_Total_Energy_ev -5107.62853

PM7_Electronic_Energy_ev -38522.52114

PM7_Dipole_Debye 4.52167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 424.97

PM7_COSMO_Volue_cubic_ang 470.96

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 2.5820186530105524

OPENEYE_Name 6-[(4-fluoro-2-methyl-1~{H}-indol-5-yl)oxy]-~{N}-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine

SMILES c1cc(ccc1CS(=O)(=O)C)Nc2cc(ncn2)Oc3ccc4c(c3F)cc([nH]4)C

Canonical_SMILES Cc1[nH]c2c(c1)c(F)c(cc2)Oc1ncnc(c1)Nc1ccc(cc1)CS(=O)(=O)C

InChI 1/C21H19FN4O3S/c1-13-9-16-17(25-13)7-8-18(21(16)22)29-20-10-19(23-12-24-20)26-15-5-3-14(4-6-15)11-30(2,27)28/h3-10,12,25H,11H2,1-2H3,(H,23,24,26)/f/h26H

InChI_3D 1S/C21H19FN4O3S/c1-13-9-16-17(25-13)7-8-18(21(16)22)29-20-10-19(23-12-24-20)26-15-5-3-14(4-6-15)11-30(2,27)28/h3-10,12,25H,11H2,1-2H3,(H,23,24,26)

AuxInfo 1/1/N:19,20,1,2,4,5,3,6,7,8,21,9,16,11,13,10,12,14,17,18,15,29,22,23,24,25,26,27,28,30/E:(3,4)(5,6)(27,28)/F:m/E:m/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s7;s1d2;s3d10;s4d5;s6;s10d14;d7;d8;s8;s16;;s11;d9s17;s9d18;s12s16;s13s17;;;s14s18;s15;s20s21d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;/rC:-6.9431,-.0147,0;-6.0821,1.4916,0;.868,1.5138,0;-6.0704,-.5136,0;-5.2094,.9927,0;0,1.0058,0;2.6938,-.3125,0;-2.596,-.5061,0;-2.6019,1.4988,0;1.736,-.0012,0;-6.9446,.9853,0;1.736,1.0058,0;-5.1992,-.0124,0;;.868,-.4978,0;3.2858,.5023,0;-3.4671,-.0049,0;-1.732,-.0025,0;4.2858,.5024,0;-9.5491,2.474,0;-7.8127,1.4815,0;-3.4744,1.0001,0;-1.7307,.9975,0;2.6938,1.3169,0;-4.331,-.5086,0;-9.1772,1.1096,0;-8.1847,2.8459,0;-.8653,-.5013,0;.8675,-1.4978,0;-8.6809,1.9778,0;-7.3754,-.266,0;-6.085,1.9915,0;.868,2.0138,0;-6.0697,-1.0136,0;-4.7783,1.2459,0;-.4337,1.2545,0;2.8483,-.788,0;-2.5945,-1.0061,0;-2.6012,1.9988,0;4.2858,.0024,0;4.2858,1.0024,0;4.7858,.5024,0;-9.301,2.9081,0;-9.7972,2.0399,0;-9.9832,2.7221,0;-7.5646,1.9156,0;-8.0609,1.0474,0;2.8483,1.7924,0;-4.3288,-1.0086,0;

Duplicates CHEMBL5187154

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187154.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187154.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187154.sdf

Formula	C₂₁H₁₉FN₄O₃S
MW	426.47
InChIKey	GGVCHBYJMASMQP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	5.6397
PSA	105.35
MR	113.609
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.34545
PM7_Total_Energy_ev	-5107.62853
PM7_Electronic_Energy_ev	-38522.52114
PM7_Dipole_Debye	4.52167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	424.97
PM7_COSMO_Volue_cubic_ang	470.96
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	2.5820186530105524
OPENEYE_Name	6-[(4-fluoro-2-methyl-1~{H}-indol-5-yl)oxy]-~{N}-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine
SMILES	c1cc(ccc1CS(=O)(=O)C)Nc2cc(ncn2)Oc3ccc4c(c3F)cc([nH]4)C
Canonical_SMILES	Cc1[nH]c2c(c1)c(F)c(cc2)Oc1ncnc(c1)Nc1ccc(cc1)CS(=O)(=O)C
InChI	1/C21H19FN4O3S/c1-13-9-16-17(25-13)7-8-18(21(16)22)29-20-10-19(23-12-24-20)26-15-5-3-14(4-6-15)11-30(2,27)28/h3-10,12,25H,11H2,1-2H3,(H,23,24,26)/f/h26H
InChI_3D	1S/C21H19FN4O3S/c1-13-9-16-17(25-13)7-8-18(21(16)22)29-20-10-19(23-12-24-20)26-15-5-3-14(4-6-15)11-30(2,27)28/h3-10,12,25H,11H2,1-2H3,(H,23,24,26)
AuxInfo	1/1/N:19,20,1,2,4,5,3,6,7,8,21,9,16,11,13,10,12,14,17,18,15,29,22,23,24,25,26,27,28,30/E:(3,4)(5,6)(27,28)/F:m/E:m/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s7;s1d2;s3d10;s4d5;s6;s10d14;d7;d8;s8;s16;;s11;d9s17;s9d18;s12s16;s13s17;;;s14s18;s15;s20s21d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;/rC:-6.9431,-.0147,0;-6.0821,1.4916,0;.868,1.5138,0;-6.0704,-.5136,0;-5.2094,.9927,0;0,1.0058,0;2.6938,-.3125,0;-2.596,-.5061,0;-2.6019,1.4988,0;1.736,-.0012,0;-6.9446,.9853,0;1.736,1.0058,0;-5.1992,-.0124,0;;.868,-.4978,0;3.2858,.5023,0;-3.4671,-.0049,0;-1.732,-.0025,0;4.2858,.5024,0;-9.5491,2.474,0;-7.8127,1.4815,0;-3.4744,1.0001,0;-1.7307,.9975,0;2.6938,1.3169,0;-4.331,-.5086,0;-9.1772,1.1096,0;-8.1847,2.8459,0;-.8653,-.5013,0;.8675,-1.4978,0;-8.6809,1.9778,0;-7.3754,-.266,0;-6.085,1.9915,0;.868,2.0138,0;-6.0697,-1.0136,0;-4.7783,1.2459,0;-.4337,1.2545,0;2.8483,-.788,0;-2.5945,-1.0061,0;-2.6012,1.9988,0;4.2858,.0024,0;4.2858,1.0024,0;4.7858,.5024,0;-9.301,2.9081,0;-9.7972,2.0399,0;-9.9832,2.7221,0;-7.5646,1.9156,0;-8.0609,1.0474,0;2.8483,1.7924,0;-4.3288,-1.0086,0;
Duplicates	CHEMBL5187154
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187154.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187154.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187154.sdf