CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188315_s0 (2530286)

Formula C₁₈H₁₈N₆O₃S₂

MW 430.5

InChIKey UCPFOTUAFAHQFE-WNVDMVQFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

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 0.57

logP 4.0671

PSA 158.14

MR 117.304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.74768

PM7_Total_Energy_ev -4809.23593

PM7_Electronic_Energy_ev -38845.05493

PM7_Dipole_Debye 2.92148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 397.11

PM7_COSMO_Volue_cubic_ang 465.11

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.6945

PM7_Electronigativity_ev 4.6945

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 2.906281188184096

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

SMILES c1cc(sc1)C2C(=O)N(c3cnc(nc3N2C)Nc4ccc(cc4)S(=O)(=O)N)C

Canonical_SMILES O=C1[C@@H](c2cccs2)N(C)c2c(N1C)cnc(n2)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C18H18N6O3S2/c1-23-13-10-20-18(21-11-5-7-12(8-6-11)29(19,26)27)22-16(13)24(2)15(17(23)25)14-4-3-9-28-14/h3-10,15H,1-2H3,(H2,19,26,27)(H,20,21,22)/f/h21H,19H2

InChI_3D 1S/C18H18N6O3S2/c1-23-13-10-20-18(21-11-5-7-12(8-6-11)29(19,26)27)22-16(13)24(2)15(17(23)25)14-4-3-9-28-14/h3-10,15H,1-2H3,(H2,19,26,27)(H,20,21,22)/t15-/m1/s1

AuxInfo 1/1/N:17,18,1,6,2,3,4,5,8,7,10,11,9,12,16,13,15,14,23,19,24,20,21,22,25,26,27,28,29/E:(5,6)(7,8)(26,27)/F:m/E:m/CRV:29.6/rA:47cCCCCCCCCCCCCCCCCCCNNNNNNOOOSSHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;d7;s2d3;s4d5;d6;s9;;;s12s15;;;s7d14;d13s14;s9s15s17;s13s16s18;;s10s14;d15;;;s8s12;s11s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s18;s18;s18;s23;s23;s24;/rC:-3.3294,.9215,0;5.2029,.0083,0;6.07,1.5111,0;6.0736,-.494,0;6.9407,1.0088,0;-2.4453,1.3921,0;2.6038,-.4989,0;-3.1526,-.0627,0;1.7371,0,0;5.2056,1.0084,0;6.9469,.0036,0;-1.7228,.6985,0;1.7358,1.0057,0;3.4735,1.0079,0;;0,1.0057,0;.8676,-1.4978,0;.8679,2.5135,0;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;-2.1624,-.2048,0;7.813,-.4961,0;-3.7792,1.1398,0;4.7696,-.2411,0;6.0692,2.0111,0;6.0722,-.994,0;7.3729,1.2602,0;-2.3766,1.8874,0;2.6037,-.9989,0;-3.4999,-.4224,0;-.1728,1.4749,0;.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;8.6793,-1.4959,0;9.1121,-.7458,0;4.3393,2.0081,0;

Duplicates CHEMBL5188315_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188315_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188315_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188315_s0.sdf

Formula	C₁₈H₁₈N₆O₃S₂
MW	430.5
InChIKey	UCPFOTUAFAHQFE-WNVDMVQFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
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	0.57
logP	4.0671
PSA	158.14
MR	117.304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.74768
PM7_Total_Energy_ev	-4809.23593
PM7_Electronic_Energy_ev	-38845.05493
PM7_Dipole_Debye	2.92148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	397.11
PM7_COSMO_Volue_cubic_ang	465.11
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.6945
PM7_Electronigativity_ev	4.6945
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	2.906281188184096
OPENEYE_Name	4-[[(7~{S},8~{R})-5,8-dimethyl-6-oxo-7-(2-thienyl)-7~{H}-pteridin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(sc1)C2C(=O)N(c3cnc(nc3N2C)Nc4ccc(cc4)S(=O)(=O)N)C
Canonical_SMILES	O=C1[C@@H](c2cccs2)N(C)c2c(N1C)cnc(n2)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C18H18N6O3S2/c1-23-13-10-20-18(21-11-5-7-12(8-6-11)29(19,26)27)22-16(13)24(2)15(17(23)25)14-4-3-9-28-14/h3-10,15H,1-2H3,(H2,19,26,27)(H,20,21,22)/f/h21H,19H2
InChI_3D	1S/C18H18N6O3S2/c1-23-13-10-20-18(21-11-5-7-12(8-6-11)29(19,26)27)22-16(13)24(2)15(17(23)25)14-4-3-9-28-14/h3-10,15H,1-2H3,(H2,19,26,27)(H,20,21,22)/t15-/m1/s1
AuxInfo	1/1/N:17,18,1,6,2,3,4,5,8,7,10,11,9,12,16,13,15,14,23,19,24,20,21,22,25,26,27,28,29/E:(5,6)(7,8)(26,27)/F:m/E:m/CRV:29.6/rA:47cCCCCCCCCCCCCCCCCCCNNNNNNOOOSSHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;d7;s2d3;s4d5;d6;s9;;;s12s15;;;s7d14;d13s14;s9s15s17;s13s16s18;;s10s14;d15;;;s8s12;s11s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s18;s18;s18;s23;s23;s24;/rC:-3.3294,.9215,0;5.2029,.0083,0;6.07,1.5111,0;6.0736,-.494,0;6.9407,1.0088,0;-2.4453,1.3921,0;2.6038,-.4989,0;-3.1526,-.0627,0;1.7371,0,0;5.2056,1.0084,0;6.9469,.0036,0;-1.7228,.6985,0;1.7358,1.0057,0;3.4735,1.0079,0;;0,1.0057,0;.8676,-1.4978,0;.8679,2.5135,0;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;-2.1624,-.2048,0;7.813,-.4961,0;-3.7792,1.1398,0;4.7696,-.2411,0;6.0692,2.0111,0;6.0722,-.994,0;7.3729,1.2602,0;-2.3766,1.8874,0;2.6037,-.9989,0;-3.4999,-.4224,0;-.1728,1.4749,0;.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;8.6793,-1.4959,0;9.1121,-.7458,0;4.3393,2.0081,0;
Duplicates	CHEMBL5188315_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188315_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188315_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188315_s0.sdf