CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187804_s0 (2529740)

Formula C₁₈H₂₄N₆O₃S

MW 404.49

InChIKey FWNYUNNYPOWOMW-WNVDMVQFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

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 0.88

logP 3.679

PSA 129.9

MR 114.168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.4027

PM7_Total_Energy_ev -4714.66759

PM7_Electronic_Energy_ev -38717.97144

PM7_Dipole_Debye 2.89953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 401.3

PM7_COSMO_Volue_cubic_ang 465.36

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 7.598

PM7_Global_Hardness_ev 3.799

PM7_Global_Softness_ev 0.26322716504343247

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -0.94975

PM7_Electrophilicity_ev 2.871576862332193

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

SMILES c1cc(ccc1Nc2ncc3c(n2)N(C(C(=O)N3C)CC(C)C)C)S(=O)(=O)N

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

InChI 1/C18H24N6O3S/c1-11(2)9-14-17(25)24(4)15-10-20-18(22-16(15)23(14)3)21-12-5-7-13(8-6-12)28(19,26)27/h5-8,10-11,14H,9H2,1-4H3,(H2,19,26,27)(H,20,21,22)/f/h21H,19H2

InChI_3D 1S/C18H24N6O3S/c1-11(2)9-14-17(25)24(4)15-10-20-18(22-16(15)23(14)3)21-12-5-7-13(8-6-12)28(19,26)27/h5-8,10-11,14H,9H2,1-4H3,(H2,19,26,27)(H,20,21,22)/t14-/m1/s1

AuxInfo 1/1/N:13,14,16,15,1,2,3,4,17,5,18,7,8,12,6,9,11,10,23,19,24,20,22,21,25,26,27,28/E:(1,2)(5,6)(7,8)(26,27)/F:m/E:m/CRV:28.6/rA:52cCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;;;s11;;;;;s12;s13s14s17;s5d10;d9s10;s6s11s15;s9s12s16;;s7s10;d11;;;s8s23d26d27;s1;s2;s3;s4;s5;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s23;s23;s24;/rC:5.2029,.0083,0;6.07,1.5111,0;6.0736,-.494,0;6.9407,1.0088,0;2.6038,-.4989,0;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;-2.8828,1.5074,0;-3.6918,.3474,0;.8676,-1.4978,0;.8679,2.5135,0;-1.7228,.6985,0;-2.7073,.5229,0;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;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;-2.3906,1.5952,0;-3.3751,1.4196,0;-2.9706,1.9997,0;-3.7795,.8396,0;-4.184,.2596,0;-3.604,-.1448,0;.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;-1.8106,1.1907,0;-1.6351,.2063,0;-2.6195,.0307,0;8.6793,-1.4959,0;9.1121,-.7458,0;4.3393,2.0081,0;

Duplicates CHEMBL5187804_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187804_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187804_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187804_s0.sdf

Formula	C₁₈H₂₄N₆O₃S
MW	404.49
InChIKey	FWNYUNNYPOWOMW-WNVDMVQFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
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	0.88
logP	3.679
PSA	129.9
MR	114.168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.4027
PM7_Total_Energy_ev	-4714.66759
PM7_Electronic_Energy_ev	-38717.97144
PM7_Dipole_Debye	2.89953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	401.3
PM7_COSMO_Volue_cubic_ang	465.36
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	7.598
PM7_Global_Hardness_ev	3.799
PM7_Global_Softness_ev	0.26322716504343247
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-0.94975
PM7_Electrophilicity_ev	2.871576862332193
OPENEYE_Name	4-[[(7~{R},8~{R})-7-isobutyl-5,8-dimethyl-6-oxo-7~{H}-pteridin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(ccc1Nc2ncc3c(n2)N(C(C(=O)N3C)CC(C)C)C)S(=O)(=O)N
Canonical_SMILES	CC(C[C@H]1N(C)c2nc(ncc2N(C1=O)C)Nc1ccc(cc1)S(=O)(=O)N)C
InChI	1/C18H24N6O3S/c1-11(2)9-14-17(25)24(4)15-10-20-18(22-16(15)23(14)3)21-12-5-7-13(8-6-12)28(19,26)27/h5-8,10-11,14H,9H2,1-4H3,(H2,19,26,27)(H,20,21,22)/f/h21H,19H2
InChI_3D	1S/C18H24N6O3S/c1-11(2)9-14-17(25)24(4)15-10-20-18(22-16(15)23(14)3)21-12-5-7-13(8-6-12)28(19,26)27/h5-8,10-11,14H,9H2,1-4H3,(H2,19,26,27)(H,20,21,22)/t14-/m1/s1
AuxInfo	1/1/N:13,14,16,15,1,2,3,4,17,5,18,7,8,12,6,9,11,10,23,19,24,20,22,21,25,26,27,28/E:(1,2)(5,6)(7,8)(26,27)/F:m/E:m/CRV:28.6/rA:52cCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;;;s11;;;;;s12;s13s14s17;s5d10;d9s10;s6s11s15;s9s12s16;;s7s10;d11;;;s8s23d26d27;s1;s2;s3;s4;s5;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s23;s23;s24;/rC:5.2029,.0083,0;6.07,1.5111,0;6.0736,-.494,0;6.9407,1.0088,0;2.6038,-.4989,0;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;-2.8828,1.5074,0;-3.6918,.3474,0;.8676,-1.4978,0;.8679,2.5135,0;-1.7228,.6985,0;-2.7073,.5229,0;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;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;-2.3906,1.5952,0;-3.3751,1.4196,0;-2.9706,1.9997,0;-3.7795,.8396,0;-4.184,.2596,0;-3.604,-.1448,0;.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;-1.8106,1.1907,0;-1.6351,.2063,0;-2.6195,.0307,0;8.6793,-1.4959,0;9.1121,-.7458,0;4.3393,2.0081,0;
Duplicates	CHEMBL5187804_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187804_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187804_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187804_s0.sdf