CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198248 (2541169)

Formula C₂₁H₂₁N₅O₅S

MW 455.49

InChIKey IYCYSBUBGPYWMH-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 2.6578

PSA 160.45

MR 115.803

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.9978

PM7_Total_Energy_ev -5444.82224

PM7_Electronic_Energy_ev -48861.98995

PM7_Dipole_Debye 6.94506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -1.349

PM7_COSMO_Area_square_ang 392.61

PM7_COSMO_Volue_cubic_ang 502.15

PM7_Electron_Affinity_ev 1.349

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 3.5050767326732672

OPENEYE_Name ~{N}-[[(2~{R},3~{S},4~{R},5~{S})-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]naphthalene-2-sulfonamide

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NCC3C(C(C(O3)c4ccc5n4ncnc5N)O)O

Canonical_SMILES O[C@@H]1[C@@H](CNS(=O)(=O)c2ccc3c(c2)cccc3)O[C@H]([C@@H]1O)c1ccc2n1ncnc2N

InChI 1/C21H21N5O5S/c22-21-16-8-7-15(26(16)24-11-23-21)20-19(28)18(27)17(31-20)10-25-32(29,30)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11,17-20,25,27-28H,10H2,(H2,22,23,24)/f/h22H2

InChI_3D 1S/C21H21N5O5S/c22-21-16-8-7-15(26(16)24-11-23-21)20-19(28)18(27)17(31-20)10-25-32(29,30)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11,17-20,25,27-28H,10H2,(H2,22,23,24)/t17-,18-,19-,20+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,21,15,10,11,12,14,13,20,19,18,17,16,25,23,22,26,24,31,30,27,28,29,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;;d3s5;d4s9s10;s6d9;d7;d8;;s13;s14;s17;s18;s19;s20;d15;s15d16;s13s14s22;s16;s21;;;s17s20;s18;s19;s12s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s18;s19;s20;s21;s21;s25;s25;s26;s30;s31;/rC:-1.7419,-7.7913,0;-1.0685,-8.5382,0;-1.4307,-6.8404,0;-.0838,-8.3341,0;-.1422,-5.6771,0;.8403,-5.466,0;2.6938,1.3168,0;3.2858,.5022,0;1.2027,-7.1726,0;-.4518,-6.628,0;.2207,-7.3758,0;1.5127,-6.2138,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;3.2345,-1.977,0;4.1472,-1.5685,0;4.8168,-2.3132,0;4.3176,-3.1814,0;3.7775,-4.846,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;3.4689,-5.7972,0;2.6991,-6.9836,0;2.2825,-5.0274,0;3.335,-2.9723,0;5.5627,-.5395,0;6.2336,-3.3404,0;2.4908,-6.0055,0;-2.2311,-7.8949,0;-1.224,-9.0134,0;-1.7656,-6.4691,0;.251,-8.7055,0;-.477,-5.3058,0;.9944,-4.9904,0;2.8483,1.7923,0;3.7858,.5022,0;1.5366,-7.5449,0;-.4327,-.2506,0;2.7452,-2.0799,0;3.8967,-1.1357,0;5.1513,-1.9415,0;4.7746,-3.3843,0;3.3019,-4.6917,0;4.2531,-5.0003,0;.435,2.7637,0;1.301,2.7637,0;3.8036,-6.1686,0;5.5103,-.0423,0;6.6902,-3.1366,0;

Duplicates CHEMBL5198248

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198248.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198248.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198248.sdf

Formula	C₂₁H₂₁N₅O₅S
MW	455.49
InChIKey	IYCYSBUBGPYWMH-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	2.6578
PSA	160.45
MR	115.803
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.9978
PM7_Total_Energy_ev	-5444.82224
PM7_Electronic_Energy_ev	-48861.98995
PM7_Dipole_Debye	6.94506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-1.349
PM7_COSMO_Area_square_ang	392.61
PM7_COSMO_Volue_cubic_ang	502.15
PM7_Electron_Affinity_ev	1.349
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	3.5050767326732672
OPENEYE_Name	~{N}-[[(2~{R},3~{S},4~{R},5~{S})-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]naphthalene-2-sulfonamide
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NCC3C(C(C(O3)c4ccc5n4ncnc5N)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CNS(=O)(=O)c2ccc3c(c2)cccc3)O[C@H]([C@@H]1O)c1ccc2n1ncnc2N
InChI	1/C21H21N5O5S/c22-21-16-8-7-15(26(16)24-11-23-21)20-19(28)18(27)17(31-20)10-25-32(29,30)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11,17-20,25,27-28H,10H2,(H2,22,23,24)/f/h22H2
InChI_3D	1S/C21H21N5O5S/c22-21-16-8-7-15(26(16)24-11-23-21)20-19(28)18(27)17(31-20)10-25-32(29,30)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11,17-20,25,27-28H,10H2,(H2,22,23,24)/t17-,18-,19-,20+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,21,15,10,11,12,14,13,20,19,18,17,16,25,23,22,26,24,31,30,27,28,29,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;;d3s5;d4s9s10;s6d9;d7;d8;;s13;s14;s17;s18;s19;s20;d15;s15d16;s13s14s22;s16;s21;;;s17s20;s18;s19;s12s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s18;s19;s20;s21;s21;s25;s25;s26;s30;s31;/rC:-1.7419,-7.7913,0;-1.0685,-8.5382,0;-1.4307,-6.8404,0;-.0838,-8.3341,0;-.1422,-5.6771,0;.8403,-5.466,0;2.6938,1.3168,0;3.2858,.5022,0;1.2027,-7.1726,0;-.4518,-6.628,0;.2207,-7.3758,0;1.5127,-6.2138,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;3.2345,-1.977,0;4.1472,-1.5685,0;4.8168,-2.3132,0;4.3176,-3.1814,0;3.7775,-4.846,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;3.4689,-5.7972,0;2.6991,-6.9836,0;2.2825,-5.0274,0;3.335,-2.9723,0;5.5627,-.5395,0;6.2336,-3.3404,0;2.4908,-6.0055,0;-2.2311,-7.8949,0;-1.224,-9.0134,0;-1.7656,-6.4691,0;.251,-8.7055,0;-.477,-5.3058,0;.9944,-4.9904,0;2.8483,1.7923,0;3.7858,.5022,0;1.5366,-7.5449,0;-.4327,-.2506,0;2.7452,-2.0799,0;3.8967,-1.1357,0;5.1513,-1.9415,0;4.7746,-3.3843,0;3.3019,-4.6917,0;4.2531,-5.0003,0;.435,2.7637,0;1.301,2.7637,0;3.8036,-6.1686,0;5.5103,-.0423,0;6.6902,-3.1366,0;
Duplicates	CHEMBL5198248
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198248.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198248.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198248.sdf