CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193934 (2536494)

Formula C₁₉H₁₈ClN₇O₅S

MW 491.91

InChIKey VGQXYMIMVTUJPT-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.21

logP 2.2607

PSA 186.75

MR 117.24

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.35128

PM7_Total_Energy_ev -5798.52398

PM7_Electronic_Energy_ev -53013.63102

PM7_Dipole_Debye 5.42012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.627

PM7_LUMO_Energy_ev -1.704

PM7_COSMO_Area_square_ang 383.4

PM7_COSMO_Volue_cubic_ang 520.24

PM7_Electron_Affinity_ev 1.704

PM7_Ionization_Energy_ev 9.627

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -5.6655

PM7_Electronigativity_ev 5.6655

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 4.05122936387732

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

SMILES c1cc(nc2c1cc(cc2)S(=O)(=O)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)Cl

Canonical_SMILES O[C@@H]1[C@@H](CNS(=O)(=O)c2ccc3c(c2)ccc(n3)Cl)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C19H18ClN7O5S/c20-13-4-1-9-5-10(2-3-11(9)26-13)33(30,31)25-6-12-15(28)16(29)19(32-12)27-8-24-14-17(21)22-7-23-18(14)27/h1-5,7-8,12,15-16,19,25,28-29H,6H2,(H2,21,22,23)/f/h21H2

InChI_3D 1S/C19H18ClN7O5S/c20-13-4-1-9-5-10(2-3-11(9)26-13)33(30,31)25-6-12-15(28)16(29)19(32-12)27-8-24-14-17(21)22-7-23-18(14)27/h1-5,7-8,12,15-16,19,25,28-29H,6H2,(H2,21,22,23)/t12-,15-,16-,19-/m1/s1

AuxInfo 1/1/N:1,3,2,4,5,19,6,7,8,11,9,17,14,10,15,16,13,12,18,33,25,21,20,22,26,23,24,30,31,27,28,29,32/E:(30,31)/F:m/E:m/CRV:33.6/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1s5;s2d8;;s3d5;d10;s10;s4;;s15;s15;s16;s17;d6s12;s6d13;d7s10;s9d14;s7s12s18;s13;s19;;;s17s18;s15;s16;s11s26d27d28;s14;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s19;s19;s25;s25;s26;s30;s31;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;-3.0537,-2.5731,0;-6.3333,-2.0322,0;1.7371,0,0;1.7414,1.0089,0;-5.0159,-2.9913,0;;-4.7038,-2.0338,0;-4.3481,-3.7433,0;3.4848,1.0014,0;-4.8555,1.04,0;-5.7228,.5392,0;-4.1142,.369,0;-5.5169,-.441,0;-2.5973,-.5038,0;-3.7246,-1.8307,0;-3.3654,-3.5294,0;-6.023,-2.9902,0;2.6125,1.5125,0;-5.5179,-1.441,0;-4.658,-4.694,0;-1.7306,-1.0025,0;-.364,-1.3666,0;-1.3666,.364,0;-4.5179,-.5463,0;-5.883,2.4566,0;-7.388,.001,0;-.8653,-.5013,0;4.3535,1.4968,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;-2.5647,-2.469,0;-6.8087,-1.8772,0;-4.4834,1.3739,0;-5.9259,.9961,0;-3.82,.7733,0;-6.0143,-.4924,0;-2.348,-.0704,0;-2.8467,-.9372,0;-4.3238,-5.0659,0;-5.1472,-4.7975,0;-1.7298,-1.5025,0;-5.6792,2.9132,0;-7.7591,.3362,0;

Duplicates CHEMBL5193934

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193934.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193934.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193934.sdf

Formula	C₁₉H₁₈ClN₇O₅S
MW	491.91
InChIKey	VGQXYMIMVTUJPT-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.21
logP	2.2607
PSA	186.75
MR	117.24
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.35128
PM7_Total_Energy_ev	-5798.52398
PM7_Electronic_Energy_ev	-53013.63102
PM7_Dipole_Debye	5.42012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.627
PM7_LUMO_Energy_ev	-1.704
PM7_COSMO_Area_square_ang	383.4
PM7_COSMO_Volue_cubic_ang	520.24
PM7_Electron_Affinity_ev	1.704
PM7_Ionization_Energy_ev	9.627
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-5.6655
PM7_Electronigativity_ev	5.6655
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	4.05122936387732
OPENEYE_Name	~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-2-chloro-quinoline-6-sulfonamide
SMILES	c1cc(nc2c1cc(cc2)S(=O)(=O)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)Cl
Canonical_SMILES	O[C@@H]1[C@@H](CNS(=O)(=O)c2ccc3c(c2)ccc(n3)Cl)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C19H18ClN7O5S/c20-13-4-1-9-5-10(2-3-11(9)26-13)33(30,31)25-6-12-15(28)16(29)19(32-12)27-8-24-14-17(21)22-7-23-18(14)27/h1-5,7-8,12,15-16,19,25,28-29H,6H2,(H2,21,22,23)/f/h21H2
InChI_3D	1S/C19H18ClN7O5S/c20-13-4-1-9-5-10(2-3-11(9)26-13)33(30,31)25-6-12-15(28)16(29)19(32-12)27-8-24-14-17(21)22-7-23-18(14)27/h1-5,7-8,12,15-16,19,25,28-29H,6H2,(H2,21,22,23)/t12-,15-,16-,19-/m1/s1
AuxInfo	1/1/N:1,3,2,4,5,19,6,7,8,11,9,17,14,10,15,16,13,12,18,33,25,21,20,22,26,23,24,30,31,27,28,29,32/E:(30,31)/F:m/E:m/CRV:33.6/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1s5;s2d8;;s3d5;d10;s10;s4;;s15;s15;s16;s17;d6s12;s6d13;d7s10;s9d14;s7s12s18;s13;s19;;;s17s18;s15;s16;s11s26d27d28;s14;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s19;s19;s25;s25;s26;s30;s31;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;-3.0537,-2.5731,0;-6.3333,-2.0322,0;1.7371,0,0;1.7414,1.0089,0;-5.0159,-2.9913,0;;-4.7038,-2.0338,0;-4.3481,-3.7433,0;3.4848,1.0014,0;-4.8555,1.04,0;-5.7228,.5392,0;-4.1142,.369,0;-5.5169,-.441,0;-2.5973,-.5038,0;-3.7246,-1.8307,0;-3.3654,-3.5294,0;-6.023,-2.9902,0;2.6125,1.5125,0;-5.5179,-1.441,0;-4.658,-4.694,0;-1.7306,-1.0025,0;-.364,-1.3666,0;-1.3666,.364,0;-4.5179,-.5463,0;-5.883,2.4566,0;-7.388,.001,0;-.8653,-.5013,0;4.3535,1.4968,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;-2.5647,-2.469,0;-6.8087,-1.8772,0;-4.4834,1.3739,0;-5.9259,.9961,0;-3.82,.7733,0;-6.0143,-.4924,0;-2.348,-.0704,0;-2.8467,-.9372,0;-4.3238,-5.0659,0;-5.1472,-4.7975,0;-1.7298,-1.5025,0;-5.6792,2.9132,0;-7.7591,.3362,0;
Duplicates	CHEMBL5193934
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193934.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193934.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193934.sdf