CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189483_s0 (2531565)

Formula C₂₂H₂₄N₆O₃S

MW 452.53

InChIKey VRCNNYPLFDGVCU-ARLKJREENA-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 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 4.568

PSA 129.9

MR 129.2

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.10517

PM7_Total_Energy_ev -5205.31056

PM7_Electronic_Energy_ev -45640.10493

PM7_Dipole_Debye 3.65549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 432.95

PM7_COSMO_Volue_cubic_ang 514.75

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 2.832941364535267

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

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

Canonical_SMILES CCc1ccccc1[C@H]1N(C)c2nc(ncc2N(C1=O)C)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C22H24N6O3S/c1-4-14-7-5-6-8-17(14)19-21(29)27(2)18-13-24-22(26-20(18)28(19)3)25-15-9-11-16(12-10-15)32(23,30)31/h5-13,19H,4H2,1-3H3,(H2,23,30,31)(H,24,25,26)/f/h25H,23H2

InChI_3D 1S/C22H24N6O3S/c1-4-14-7-5-6-8-17(14)19-21(29)27(2)18-13-24-22(26-20(18)28(19)3)25-15-9-11-16(12-10-15)32(23,30)31/h5-13,19H,4H2,1-3H3,(H2,23,30,31)(H,24,25,26)/t19-/m1/s1

AuxInfo 1/1/N:19,20,21,22,2,1,4,3,5,6,7,8,9,11,13,14,10,12,18,15,17,16,27,23,28,24,25,26,29,30,31,32/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;;;;s11s19;s9d16;d15s16;s12s17s20;s15s18s21;;s13s16;d17;;;s14s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s27;s27;s28;/rC:-3.0465,-.4234,0;-3.6953,.3377,0;-2.062,-.2478,0;-3.3561,1.2839,0;5.2029,.0083,0;6.07,1.5111,0;6.0736,-.494,0;6.9407,1.0088,0;2.6038,-.4989,0;-1.7228,.6985,0;-2.3681,1.4691,0;1.7371,0,0;5.2056,1.0084,0;6.9469,.0036,0;1.7358,1.0057,0;3.4735,1.0079,0;;0,1.0057,0;-1.6933,3.3518,0;.8676,-1.4978,0;.8679,2.5135,0;-2.0307,2.4105,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;8.6792,-.9959,0;4.3394,1.5081,0;-.8653,-.5012,0;7.3133,-1.3623,0;8.3128,.37,0;7.813,-.4961,0;-3.2152,-.894,0;-4.1871,.2478,0;-1.7393,-.6297,0;-3.6805,1.6644,0;4.7696,-.2411,0;6.0692,2.0111,0;6.0722,-.994,0;7.3729,1.2602,0;2.6037,-.9989,0;-.1728,1.4749,0;-2.1639,3.5206,0;-1.2226,3.1831,0;-1.5246,3.8225,0;.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;-2.5014,2.5792,0;-1.56,2.2418,0;8.6793,-1.4959,0;9.1121,-.7458,0;4.3393,2.0081,0;

Duplicates CHEMBL5189483_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189483_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189483_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189483_s0.sdf

Formula	C₂₂H₂₄N₆O₃S
MW	452.53
InChIKey	VRCNNYPLFDGVCU-ARLKJREENA-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	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	4.568
PSA	129.9
MR	129.2
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.10517
PM7_Total_Energy_ev	-5205.31056
PM7_Electronic_Energy_ev	-45640.10493
PM7_Dipole_Debye	3.65549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	432.95
PM7_COSMO_Volue_cubic_ang	514.75
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	2.832941364535267
OPENEYE_Name	4-[[(7~{R})-7-(2-ethylphenyl)-5,8-dimethyl-6-oxo-7~{H}-pteridin-2-yl]amino]benzenesulfonamide
SMILES	c1ccc(c(c1)C2C(=O)N(c3cnc(nc3N2C)Nc4ccc(cc4)S(=O)(=O)N)C)CC
Canonical_SMILES	CCc1ccccc1[C@H]1N(C)c2nc(ncc2N(C1=O)C)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C22H24N6O3S/c1-4-14-7-5-6-8-17(14)19-21(29)27(2)18-13-24-22(26-20(18)28(19)3)25-15-9-11-16(12-10-15)32(23,30)31/h5-13,19H,4H2,1-3H3,(H2,23,30,31)(H,24,25,26)/f/h25H,23H2
InChI_3D	1S/C22H24N6O3S/c1-4-14-7-5-6-8-17(14)19-21(29)27(2)18-13-24-22(26-20(18)28(19)3)25-15-9-11-16(12-10-15)32(23,30)31/h5-13,19H,4H2,1-3H3,(H2,23,30,31)(H,24,25,26)/t19-/m1/s1
AuxInfo	1/1/N:19,20,21,22,2,1,4,3,5,6,7,8,9,11,13,14,10,12,18,15,17,16,27,23,28,24,25,26,29,30,31,32/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;;;;s11s19;s9d16;d15s16;s12s17s20;s15s18s21;;s13s16;d17;;;s14s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s27;s27;s28;/rC:-3.0465,-.4234,0;-3.6953,.3377,0;-2.062,-.2478,0;-3.3561,1.2839,0;5.2029,.0083,0;6.07,1.5111,0;6.0736,-.494,0;6.9407,1.0088,0;2.6038,-.4989,0;-1.7228,.6985,0;-2.3681,1.4691,0;1.7371,0,0;5.2056,1.0084,0;6.9469,.0036,0;1.7358,1.0057,0;3.4735,1.0079,0;;0,1.0057,0;-1.6933,3.3518,0;.8676,-1.4978,0;.8679,2.5135,0;-2.0307,2.4105,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;8.6792,-.9959,0;4.3394,1.5081,0;-.8653,-.5012,0;7.3133,-1.3623,0;8.3128,.37,0;7.813,-.4961,0;-3.2152,-.894,0;-4.1871,.2478,0;-1.7393,-.6297,0;-3.6805,1.6644,0;4.7696,-.2411,0;6.0692,2.0111,0;6.0722,-.994,0;7.3729,1.2602,0;2.6037,-.9989,0;-.1728,1.4749,0;-2.1639,3.5206,0;-1.2226,3.1831,0;-1.5246,3.8225,0;.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;-2.5014,2.5792,0;-1.56,2.2418,0;8.6793,-1.4959,0;9.1121,-.7458,0;4.3393,2.0081,0;
Duplicates	CHEMBL5189483_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189483_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189483_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189483_s0.sdf