CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191297_s0 (2533597)

Formula C₂₂H₂₄N₆O₃S

MW 452.53

InChIKey FUNJOPJEJKUJHG-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 4.2653

PSA 115.91

MR 129.294

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.32283

PM7_Total_Energy_ev -5205.06785

PM7_Electronic_Energy_ev -45584.24458

PM7_Dipole_Debye 5.88707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 435.1

PM7_COSMO_Volue_cubic_ang 517.88

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 2.8626331948291783

OPENEYE_Name 4-[[(7~{R})-5,8-dimethyl-7-(o-tolyl)-6-oxo-7~{H}-pteridin-2-yl]amino]-~{N}-methyl-benzenesulfonamide

SMILES c1ccc(c(c1)C2C(=O)N(c3cnc(nc3N2C)Nc4ccc(cc4)S(=O)(=O)NC)C)C

Canonical_SMILES CNS(=O)(=O)c1ccc(cc1)Nc1ncc2c(n1)N(C)[C@@H](C(=O)N2C)c1ccccc1C

InChI 1/C22H24N6O3S/c1-14-7-5-6-8-17(14)19-21(29)27(3)18-13-24-22(26-20(18)28(19)4)25-15-9-11-16(12-10-15)32(30,31)23-2/h5-13,19,23H,1-4H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C22H24N6O3S/c1-14-7-5-6-8-17(14)19-21(29)27(3)18-13-24-22(26-20(18)28(19)4)25-15-9-11-16(12-10-15)32(30,31)23-2/h5-13,19,23H,1-4H3,(H,24,25,26)/t19-/m1/s1

AuxInfo 1/1/N:19,22,20,21,2,1,4,3,5,6,7,8,9,11,13,14,10,12,18,15,17,16,28,23,27,24,25,26,29,30,31,32/E:(9,10)(11,12)(30,31)/F:m/E:m/CRV:32.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;d9;s5d6;s7d8;s12;;;s10s17;s11;;;;s9d16;d15s16;s12s17s20;s15s18s21;s13s16;s22;d17;;;s14s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s28;/rC:-3.0465,-.4234,0;-3.6953,.3377,0;-2.062,-.2478,0;-3.3561,1.2839,0;5.2065,3.0059,0;3.4715,3.0054,0;5.2062,4.0111,0;3.4712,4.0106,0;2.6038,-.4989,0;-1.7228,.6985,0;-2.3681,1.4691,0;1.7371,0,0;4.3391,2.5081,0;4.3386,4.5185,0;1.7358,1.0057,0;3.4735,1.0079,0;;0,1.0057,0;-2.0307,2.4105,0;.8676,-1.4978,0;.8679,2.5135,0;5.2039,7.0188,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;4.338,6.5185,0;-.8653,-.5012,0;5.3383,5.5188,0;3.3383,5.5183,0;4.3383,5.5185,0;-3.2152,-.894,0;-4.1871,.2478,0;-1.7393,-.6297,0;-3.6805,1.6644,0;5.6392,2.7554,0;3.0389,2.7547,0;5.6399,4.2599,0;3.0374,4.2592,0;2.6037,-.9989,0;-.1728,1.4749,0;-1.56,2.2418,0;-2.5014,2.5792,0;-1.862,2.8812,0;.3676,-1.4976,0;.8674,-1.9978,0;1.3676,-1.498,0;.3679,2.5135,0;.8679,3.0135,0;1.3679,2.5135,0;4.9538,7.4517,0;5.454,6.5858,0;5.6369,7.2689,0;4.7725,1.2583,0;3.905,6.7684,0;

Duplicates CHEMBL5191297_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191297_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191297_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191297_s0.sdf

Formula	C₂₂H₂₄N₆O₃S
MW	452.53
InChIKey	FUNJOPJEJKUJHG-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	4.2653
PSA	115.91
MR	129.294
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.32283
PM7_Total_Energy_ev	-5205.06785
PM7_Electronic_Energy_ev	-45584.24458
PM7_Dipole_Debye	5.88707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	435.1
PM7_COSMO_Volue_cubic_ang	517.88
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	2.8626331948291783
OPENEYE_Name	4-[[(7~{R})-5,8-dimethyl-7-(o-tolyl)-6-oxo-7~{H}-pteridin-2-yl]amino]-~{N}-methyl-benzenesulfonamide
SMILES	c1ccc(c(c1)C2C(=O)N(c3cnc(nc3N2C)Nc4ccc(cc4)S(=O)(=O)NC)C)C
Canonical_SMILES	CNS(=O)(=O)c1ccc(cc1)Nc1ncc2c(n1)N(C)[C@@H](C(=O)N2C)c1ccccc1C
InChI	1/C22H24N6O3S/c1-14-7-5-6-8-17(14)19-21(29)27(3)18-13-24-22(26-20(18)28(19)4)25-15-9-11-16(12-10-15)32(30,31)23-2/h5-13,19,23H,1-4H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C22H24N6O3S/c1-14-7-5-6-8-17(14)19-21(29)27(3)18-13-24-22(26-20(18)28(19)4)25-15-9-11-16(12-10-15)32(30,31)23-2/h5-13,19,23H,1-4H3,(H,24,25,26)/t19-/m1/s1
AuxInfo	1/1/N:19,22,20,21,2,1,4,3,5,6,7,8,9,11,13,14,10,12,18,15,17,16,28,23,27,24,25,26,29,30,31,32/E:(9,10)(11,12)(30,31)/F:m/E:m/CRV:32.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;d9;s5d6;s7d8;s12;;;s10s17;s11;;;;s9d16;d15s16;s12s17s20;s15s18s21;s13s16;s22;d17;;;s14s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s28;/rC:-3.0465,-.4234,0;-3.6953,.3377,0;-2.062,-.2478,0;-3.3561,1.2839,0;5.2065,3.0059,0;3.4715,3.0054,0;5.2062,4.0111,0;3.4712,4.0106,0;2.6038,-.4989,0;-1.7228,.6985,0;-2.3681,1.4691,0;1.7371,0,0;4.3391,2.5081,0;4.3386,4.5185,0;1.7358,1.0057,0;3.4735,1.0079,0;;0,1.0057,0;-2.0307,2.4105,0;.8676,-1.4978,0;.8679,2.5135,0;5.2039,7.0188,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;4.338,6.5185,0;-.8653,-.5012,0;5.3383,5.5188,0;3.3383,5.5183,0;4.3383,5.5185,0;-3.2152,-.894,0;-4.1871,.2478,0;-1.7393,-.6297,0;-3.6805,1.6644,0;5.6392,2.7554,0;3.0389,2.7547,0;5.6399,4.2599,0;3.0374,4.2592,0;2.6037,-.9989,0;-.1728,1.4749,0;-1.56,2.2418,0;-2.5014,2.5792,0;-1.862,2.8812,0;.3676,-1.4976,0;.8674,-1.9978,0;1.3676,-1.498,0;.3679,2.5135,0;.8679,3.0135,0;1.3679,2.5135,0;4.9538,7.4517,0;5.454,6.5858,0;5.6369,7.2689,0;4.7725,1.2583,0;3.905,6.7684,0;
Duplicates	CHEMBL5191297_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191297_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191297_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191297_s0.sdf