CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185064 (2526823)

Formula C₁₉H₂₃ClN₆O₅S

MW 482.94

InChIKey LDRWCOLALVSFHP-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.58

logP 2.3623

PSA 165.07

MR 116.613

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.46523

PM7_Total_Energy_ev -5680.59846

PM7_Electronic_Energy_ev -50597.45602

PM7_Dipole_Debye 6.28055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 429.26

PM7_COSMO_Volue_cubic_ang 516.65

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 3.0751242610837437

OPENEYE_Name ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-3-chloro-~{N}-ethyl-4-methyl-benzenesulfonamide

SMILES c1cc(cc(c1C)Cl)S(=O)(=O)N(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CC

Canonical_SMILES CCN(S(=O)(=O)c1ccc(c(c1)Cl)C)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C19H23ClN6O5S/c1-3-25(32(29,30)11-5-4-10(2)12(20)6-11)7-13-15(27)16(28)19(31-13)26-9-24-14-17(21)22-8-23-18(14)26/h4-6,8-9,13,15-16,19,27-28H,3,7H2,1-2H3,(H2,21,22,23)/f/h21H2

InChI_3D 1S/C19H23ClN6O5S/c1-3-25(32(29,30)11-5-4-10(2)12(20)6-11)7-13-15(27)16(28)19(31-13)26-9-24-14-17(21)22-8-23-18(14)26/h4-6,8-9,13,15-16,19,27-28H,3,7H2,1-2H3,(H2,21,22,23)/t13-,15-,16-,19-/m1/s1

AuxInfo 1/1/N:17,16,19,1,2,3,18,4,5,6,8,9,14,7,12,13,11,10,15,32,24,21,20,22,25,23,29,30,26,27,28,31/E:(29,30)/F:m/E:m/CRV:32.6/rA:55cCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;s2d3;s3d6;d7;s7;;s12;s12;s13;s6;;s14;s17;d4s10;s4d11;d5s7;s5s10s15;s11;s18s19;;;s14s15;s12;s13;s8s25d26d27;s9;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s24;s29;s30;/rC:-3.4022,-6.4768,0;-2.4232,-6.2727,0;-2.0643,-7.9703,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.7138,-7.4324,0;.868,-.5079,0;-1.7527,-7.0146,0;-3.0465,-8.1841,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-4.6928,-7.6364,0;1.5423,-8.0837,0;.512,-5.6468,0;.8729,-7.3408,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;-.983,-5.8282,0;-.5663,-7.7844,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.7746,-6.8063,0;-3.3565,-9.1348,0;-3.7359,-6.1044,0;-2.2682,-5.7973,0;-1.729,-8.3412,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-4.7948,-7.147,0;-4.5908,-8.1259,0;-5.1823,-7.7385,0;1.9137,-7.749,0;1.1709,-8.4184,0;1.877,-8.4551,0;.9876,-5.8011,0;.0365,-5.4925,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5185064

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185064.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185064.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185064.sdf

Formula	C₁₉H₂₃ClN₆O₅S
MW	482.94
InChIKey	LDRWCOLALVSFHP-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.58
logP	2.3623
PSA	165.07
MR	116.613
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.46523
PM7_Total_Energy_ev	-5680.59846
PM7_Electronic_Energy_ev	-50597.45602
PM7_Dipole_Debye	6.28055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	429.26
PM7_COSMO_Volue_cubic_ang	516.65
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	3.0751242610837437
OPENEYE_Name	~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-3-chloro-~{N}-ethyl-4-methyl-benzenesulfonamide
SMILES	c1cc(cc(c1C)Cl)S(=O)(=O)N(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CC
Canonical_SMILES	CCN(S(=O)(=O)c1ccc(c(c1)Cl)C)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C19H23ClN6O5S/c1-3-25(32(29,30)11-5-4-10(2)12(20)6-11)7-13-15(27)16(28)19(31-13)26-9-24-14-17(21)22-8-23-18(14)26/h4-6,8-9,13,15-16,19,27-28H,3,7H2,1-2H3,(H2,21,22,23)/f/h21H2
InChI_3D	1S/C19H23ClN6O5S/c1-3-25(32(29,30)11-5-4-10(2)12(20)6-11)7-13-15(27)16(28)19(31-13)26-9-24-14-17(21)22-8-23-18(14)26/h4-6,8-9,13,15-16,19,27-28H,3,7H2,1-2H3,(H2,21,22,23)/t13-,15-,16-,19-/m1/s1
AuxInfo	1/1/N:17,16,19,1,2,3,18,4,5,6,8,9,14,7,12,13,11,10,15,32,24,21,20,22,25,23,29,30,26,27,28,31/E:(29,30)/F:m/E:m/CRV:32.6/rA:55cCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;s2d3;s3d6;d7;s7;;s12;s12;s13;s6;;s14;s17;d4s10;s4d11;d5s7;s5s10s15;s11;s18s19;;;s14s15;s12;s13;s8s25d26d27;s9;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s24;s29;s30;/rC:-3.4022,-6.4768,0;-2.4232,-6.2727,0;-2.0643,-7.9703,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.7138,-7.4324,0;.868,-.5079,0;-1.7527,-7.0146,0;-3.0465,-8.1841,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-4.6928,-7.6364,0;1.5423,-8.0837,0;.512,-5.6468,0;.8729,-7.3408,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;-.983,-5.8282,0;-.5663,-7.7844,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.7746,-6.8063,0;-3.3565,-9.1348,0;-3.7359,-6.1044,0;-2.2682,-5.7973,0;-1.729,-8.3412,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-4.7948,-7.147,0;-4.5908,-8.1259,0;-5.1823,-7.7385,0;1.9137,-7.749,0;1.1709,-8.4184,0;1.877,-8.4551,0;.9876,-5.8011,0;.0365,-5.4925,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5185064
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185064.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185064.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185064.sdf