CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195979_t0 (2538731)

Formula C₁₆H₁₆ClN₇O₇S

MW 485.86

InChIKey PCTZFXJTOYFYTN-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -1.95

logP 2.0353

PSA 223.52

MR 109.18

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.0868

PM7_Total_Energy_ev -5990.98571

PM7_Electronic_Energy_ev -53344.24523

PM7_Dipole_Debye 5.92554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.462

PM7_LUMO_Energy_ev -1.709

PM7_COSMO_Area_square_ang 359.46

PM7_COSMO_Volue_cubic_ang 486.55

PM7_Electron_Affinity_ev 1.709

PM7_Ionization_Energy_ev 9.462

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -5.5855

PM7_Electronigativity_ev 5.5855

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 4.023966238875274

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-3-nitro-benzenesulfonamide

SMILES c1cc(c(c(c1)S(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)Cl)[N+](=O)[O-]

Canonical_SMILES O[C@@H]1[C@@H](CNS(=O)(=O)c2cccc(c2Cl)[N](=O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C16H16ClN7O7S/c17-10-7(24(27)28)2-1-3-9(10)32(29,30)22-4-8-12(25)13(26)16(31-8)23-6-21-11-14(18)19-5-20-15(11)23/h1-3,5-6,8,12-13,16,22,25-26H,4H2,(H2,18,19,20)/f/h18H2

InChI_3D 1S/C16H17ClN7O7S/c17-10-7(24(27)28)2-1-3-9(10)32(29,30)22-4-8-12(25)13(26)16(31-8)23-6-21-11-14(18)19-5-20-15(11)23/h1-3,5-6,8,12-13,16,22,25-26H,4H2,(H,27,28)(H2,18,19,20)/t8-,12-,13-,16-/m1/s1

AuxInfo 1/1/N:1,2,3,16,4,5,7,14,8,9,6,12,13,11,10,15,32,21,18,17,19,22,20,23,29,30,24,25,26,27,28,31/E:(27,28)(29,30)/F:m/E:m/CRV:24.5,32.6/rA:48cCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOSClHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d7s8;d6;s6;;s12;s12;s13;s14;d4s10;s4d11;d5s6;s5s10s15;s11;s16;s7;s23;d23;;;s14s15;s12;s13;s8s22d26d27;s9;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s16;s21;s21;s22;s29;s30;/rC:-3.3253,-6.6057,0;-4.3052,-6.4059,0;-2.658,-5.8609,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-4.621,-5.4516,0;-2.9738,-4.9066,0;-3.9569,-4.6971,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.6392,-3.417,0;-5.6008,-5.2519,0;-6.2637,-6.0006,0;-5.9177,-4.3034,0;-3.0512,-3.4945,0;-1.5617,-4.8291,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.3065,-4.1618,0;-4.271,-3.7477,0;-3.1682,-7.0804,0;-4.6372,-6.7798,0;-2.1685,-5.9629,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;-1.7948,-2.9419,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5195979_t0;CHEMBL5195979_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195979_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195979_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195979_t0.sdf

Formula	C₁₆H₁₆ClN₇O₇S
MW	485.86
InChIKey	PCTZFXJTOYFYTN-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-1.95
logP	2.0353
PSA	223.52
MR	109.18
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.0868
PM7_Total_Energy_ev	-5990.98571
PM7_Electronic_Energy_ev	-53344.24523
PM7_Dipole_Debye	5.92554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.462
PM7_LUMO_Energy_ev	-1.709
PM7_COSMO_Area_square_ang	359.46
PM7_COSMO_Volue_cubic_ang	486.55
PM7_Electron_Affinity_ev	1.709
PM7_Ionization_Energy_ev	9.462
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-5.5855
PM7_Electronigativity_ev	5.5855
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	4.023966238875274
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-3-nitro-benzenesulfonamide
SMILES	c1cc(c(c(c1)S(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)Cl)[N+](=O)[O-]
Canonical_SMILES	O[C@@H]1[C@@H](CNS(=O)(=O)c2cccc(c2Cl)[N](=O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C16H16ClN7O7S/c17-10-7(24(27)28)2-1-3-9(10)32(29,30)22-4-8-12(25)13(26)16(31-8)23-6-21-11-14(18)19-5-20-15(11)23/h1-3,5-6,8,12-13,16,22,25-26H,4H2,(H2,18,19,20)/f/h18H2
InChI_3D	1S/C16H17ClN7O7S/c17-10-7(24(27)28)2-1-3-9(10)32(29,30)22-4-8-12(25)13(26)16(31-8)23-6-21-11-14(18)19-5-20-15(11)23/h1-3,5-6,8,12-13,16,22,25-26H,4H2,(H,27,28)(H2,18,19,20)/t8-,12-,13-,16-/m1/s1
AuxInfo	1/1/N:1,2,3,16,4,5,7,14,8,9,6,12,13,11,10,15,32,21,18,17,19,22,20,23,29,30,24,25,26,27,28,31/E:(27,28)(29,30)/F:m/E:m/CRV:24.5,32.6/rA:48cCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOSClHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d7s8;d6;s6;;s12;s12;s13;s14;d4s10;s4d11;d5s6;s5s10s15;s11;s16;s7;s23;d23;;;s14s15;s12;s13;s8s22d26d27;s9;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s16;s21;s21;s22;s29;s30;/rC:-3.3253,-6.6057,0;-4.3052,-6.4059,0;-2.658,-5.8609,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-4.621,-5.4516,0;-2.9738,-4.9066,0;-3.9569,-4.6971,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.6392,-3.417,0;-5.6008,-5.2519,0;-6.2637,-6.0006,0;-5.9177,-4.3034,0;-3.0512,-3.4945,0;-1.5617,-4.8291,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.3065,-4.1618,0;-4.271,-3.7477,0;-3.1682,-7.0804,0;-4.6372,-6.7798,0;-2.1685,-5.9629,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;-1.7948,-2.9419,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5195979_t0;CHEMBL5195979_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195979_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195979_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195979_t0.sdf