CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197934 (2540840)

Formula C₁₉H₂₄FN₅O₄S

MW 437.49

InChIKey RCFBEFLWLRKPSK-ZFCLZRCMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 3.4137

PSA 147.84

MR 108.587

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.05637

PM7_Total_Energy_ev -5411.90883

PM7_Electronic_Energy_ev -42702.58195

PM7_Dipole_Debye 4.29161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 432.05

PM7_COSMO_Volue_cubic_ang 486.31

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 8.751

PM7_Global_Hardness_ev 4.3755

PM7_Global_Softness_ev 0.22854530910753057

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -1.093875

PM7_Electrophilicity_ev 2.4724548337332877

OPENEYE_Name [(1~{S},2~{S},4~{R})-4-[[5-fluoro-6-[[(1~{S})-indan-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxy-cyclopentyl]methyl sulfamate

SMILES c1ccc2c(c1)CCC2Nc3c(c(ncn3)NC4CC(C(C4)O)COS(=O)(=O)N)F

Canonical_SMILES O[C@H]1C[C@@H](C[C@H]1COS(=O)(=O)N)Nc1ncnc(c1F)N[C@H]1CCc2c1cccc2

InChI 1/C19H24FN5O4S/c20-17-18(24-13-7-12(16(26)8-13)9-29-30(21,27)28)22-10-23-19(17)25-15-6-5-11-3-1-2-4-14(11)15/h1-4,10,12-13,15-16,26H,5-9H2,(H2,21,27,28)(H2,22,23,24,25)/f/h24-25H,21H2

InChI_3D 1S/C19H24FN5O4S/c20-17-18(24-13-7-12(16(26)8-13)9-29-30(21,27)28)22-10-23-19(17)25-15-6-5-11-3-1-2-4-14(11)15/h1-4,10,12-13,15-16,26H,5-9H2,(H2,21,27,28)(H2,22,23,24,25)/t12-,13+,15-,16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,11,12,13,14,19,5,6,16,17,7,15,18,8,10,9,29,22,21,20,24,23,27,25,26,28,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:54cCCCCCCCCCCCCCCCCCCCNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;s6;s11;;;s7s12;s13;s13s14;s14s16;s16;d5s9;s5d10;;s9s15;s10s17;;;s18;s19;s8;s22d25d26s28;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s22;s22;s23;s24;s27;/rC:-4.8642,-1.0578,0;-3.9917,-1.5581,0;-4.873,-.0521,0;-3.128,-1.0528,0;1.7348,1.0051,0;-4.0006,.4482,0;-3.127,-.0528,0;;0,1.0051,0;.8674,-.4976,0;-3.794,1.4338,0;-2.7928,1.5421,0;3.3352,-2.6833,0;1.7931,-3.1856,0;-2.3805,.6232,0;3.3362,-3.6847,0;2.3829,-2.3726,0;2.3846,-3.9922,0;5.0766,-3.5016,0;.8674,1.5126,0;1.7348,0,0;8.0601,-3.1877,0;-.8675,1.5026,0;.8674,-1.4976,0;7.1702,-4.2868,0;6.9609,-2.2978,0;3.097,-5.5906,0;6.0711,-3.397,0;-.8653,-.5012,0;7.0656,-3.2923,0;-5.2958,-1.3103,0;-3.9896,-2.0581,0;-5.3068,.1966,0;-2.6944,-1.3018,0;2.1685,1.2538,0;-4.2914,1.4846,0;-3.7954,1.9338,0;-2.8982,2.0309,0;-2.3177,1.698,0;3.4394,-2.1943,0;3.8324,-2.7355,0;1.4226,-3.5213,0;1.4209,-2.8517,0;-2.0854,.2196,0;3.4397,-4.1739,0;2.5866,-1.916,0;1.9522,-4.2432,0;5.0242,-3.0043,0;5.1289,-3.9989,0;8.2634,-2.7309,0;8.354,-3.5921,0;-.8689,2.0026,0;.4344,-1.7476,0;2.8032,-5.9953,0;

Duplicates CHEMBL5197934

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197934.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197934.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197934.sdf

Formula	C₁₉H₂₄FN₅O₄S
MW	437.49
InChIKey	RCFBEFLWLRKPSK-ZFCLZRCMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	3.4137
PSA	147.84
MR	108.587
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.05637
PM7_Total_Energy_ev	-5411.90883
PM7_Electronic_Energy_ev	-42702.58195
PM7_Dipole_Debye	4.29161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	432.05
PM7_COSMO_Volue_cubic_ang	486.31
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	8.751
PM7_Global_Hardness_ev	4.3755
PM7_Global_Softness_ev	0.22854530910753057
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-1.093875
PM7_Electrophilicity_ev	2.4724548337332877
OPENEYE_Name	[(1~{S},2~{S},4~{R})-4-[[5-fluoro-6-[[(1~{S})-indan-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxy-cyclopentyl]methyl sulfamate
SMILES	c1ccc2c(c1)CCC2Nc3c(c(ncn3)NC4CC(C(C4)O)COS(=O)(=O)N)F
Canonical_SMILES	O[C@H]1C[C@@H](C[C@H]1COS(=O)(=O)N)Nc1ncnc(c1F)N[C@H]1CCc2c1cccc2
InChI	1/C19H24FN5O4S/c20-17-18(24-13-7-12(16(26)8-13)9-29-30(21,27)28)22-10-23-19(17)25-15-6-5-11-3-1-2-4-14(11)15/h1-4,10,12-13,15-16,26H,5-9H2,(H2,21,27,28)(H2,22,23,24,25)/f/h24-25H,21H2
InChI_3D	1S/C19H24FN5O4S/c20-17-18(24-13-7-12(16(26)8-13)9-29-30(21,27)28)22-10-23-19(17)25-15-6-5-11-3-1-2-4-14(11)15/h1-4,10,12-13,15-16,26H,5-9H2,(H2,21,27,28)(H2,22,23,24,25)/t12-,13+,15-,16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,11,12,13,14,19,5,6,16,17,7,15,18,8,10,9,29,22,21,20,24,23,27,25,26,28,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:54cCCCCCCCCCCCCCCCCCCCNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;s6;s11;;;s7s12;s13;s13s14;s14s16;s16;d5s9;s5d10;;s9s15;s10s17;;;s18;s19;s8;s22d25d26s28;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s22;s22;s23;s24;s27;/rC:-4.8642,-1.0578,0;-3.9917,-1.5581,0;-4.873,-.0521,0;-3.128,-1.0528,0;1.7348,1.0051,0;-4.0006,.4482,0;-3.127,-.0528,0;;0,1.0051,0;.8674,-.4976,0;-3.794,1.4338,0;-2.7928,1.5421,0;3.3352,-2.6833,0;1.7931,-3.1856,0;-2.3805,.6232,0;3.3362,-3.6847,0;2.3829,-2.3726,0;2.3846,-3.9922,0;5.0766,-3.5016,0;.8674,1.5126,0;1.7348,0,0;8.0601,-3.1877,0;-.8675,1.5026,0;.8674,-1.4976,0;7.1702,-4.2868,0;6.9609,-2.2978,0;3.097,-5.5906,0;6.0711,-3.397,0;-.8653,-.5012,0;7.0656,-3.2923,0;-5.2958,-1.3103,0;-3.9896,-2.0581,0;-5.3068,.1966,0;-2.6944,-1.3018,0;2.1685,1.2538,0;-4.2914,1.4846,0;-3.7954,1.9338,0;-2.8982,2.0309,0;-2.3177,1.698,0;3.4394,-2.1943,0;3.8324,-2.7355,0;1.4226,-3.5213,0;1.4209,-2.8517,0;-2.0854,.2196,0;3.4397,-4.1739,0;2.5866,-1.916,0;1.9522,-4.2432,0;5.0242,-3.0043,0;5.1289,-3.9989,0;8.2634,-2.7309,0;8.354,-3.5921,0;-.8689,2.0026,0;.4344,-1.7476,0;2.8032,-5.9953,0;
Duplicates	CHEMBL5197934
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197934.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197934.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197934.sdf