CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198452_s0 (2541378)

Formula C₁₇H₂₀N₆O₃S

MW 388.44

InChIKey MNWULHVRXGNSEJ-VFSNKAIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

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 0.01

logP 3.0429

PSA 129.9

MR 107.247

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.14124

PM7_Total_Energy_ev -4536.51134

PM7_Electronic_Energy_ev -35814.91614

PM7_Dipole_Debye 3.08357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 377.97

PM7_COSMO_Volue_cubic_ang 434.88

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -4.674

PM7_Electronigativity_ev 4.674

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 2.8737537490134177

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

SMILES c1cc(ccc1Nc2ncc3c(n2)N(C(C(=O)N3C)C4CC4)C)S(=O)(=O)N

Canonical_SMILES O=C1[C@@H](C2CC2)N(C)c2c(N1C)cnc(n2)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C17H20N6O3S/c1-22-13-9-19-17(20-11-5-7-12(8-6-11)27(18,25)26)21-15(13)23(2)14(16(22)24)10-3-4-10/h5-10,14H,3-4H2,1-2H3,(H2,18,25,26)(H,19,20,21)/f/h20H,18H2

InChI_3D 1S/C17H20N6O3S/c1-22-13-9-19-17(20-11-5-7-12(8-6-11)27(18,25)26)21-15(13)23(2)14(16(22)24)10-3-4-10/h5-10,14H,3-4H2,1-2H3,(H2,18,25,26)(H,19,20,21)/t14-/m1/s1

AuxInfo 1/1/N:16,17,12,13,1,2,3,4,5,15,7,8,6,14,9,11,10,22,18,23,19,20,21,24,25,26,27/E:(3,4)(5,6)(7,8)(25,26)/F:m/E:m/CRV:27.6/rA:47cCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;;;;s12;s11;s12s13s14;;;s5d10;d9s10;s6s11s16;s9s14s17;;s7s10;d11;;;s8s22d25d26;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s22;s22;s23;/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;;-2.068,1.639,0;-2.7096,.872,0;0,1.0057,0;-1.7228,.6985,0;.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;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;-2.3901,2.0214,0;-1.6355,1.89,0;-2.8802,.402,0;-3.1429,1.1215,0;-.1728,1.4749,0;-1.7222,.1985,0;.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 CHEMBL5198452_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198452_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198452_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198452_s0.sdf

Formula	C₁₇H₂₀N₆O₃S
MW	388.44
InChIKey	MNWULHVRXGNSEJ-VFSNKAIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
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	0.01
logP	3.0429
PSA	129.9
MR	107.247
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.14124
PM7_Total_Energy_ev	-4536.51134
PM7_Electronic_Energy_ev	-35814.91614
PM7_Dipole_Debye	3.08357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	377.97
PM7_COSMO_Volue_cubic_ang	434.88
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-4.674
PM7_Electronigativity_ev	4.674
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	2.8737537490134177
OPENEYE_Name	4-[[(7~{R},8~{R})-7-cyclopropyl-5,8-dimethyl-6-oxo-7~{H}-pteridin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(ccc1Nc2ncc3c(n2)N(C(C(=O)N3C)C4CC4)C)S(=O)(=O)N
Canonical_SMILES	O=C1[C@@H](C2CC2)N(C)c2c(N1C)cnc(n2)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C17H20N6O3S/c1-22-13-9-19-17(20-11-5-7-12(8-6-11)27(18,25)26)21-15(13)23(2)14(16(22)24)10-3-4-10/h5-10,14H,3-4H2,1-2H3,(H2,18,25,26)(H,19,20,21)/f/h20H,18H2
InChI_3D	1S/C17H20N6O3S/c1-22-13-9-19-17(20-11-5-7-12(8-6-11)27(18,25)26)21-15(13)23(2)14(16(22)24)10-3-4-10/h5-10,14H,3-4H2,1-2H3,(H2,18,25,26)(H,19,20,21)/t14-/m1/s1
AuxInfo	1/1/N:16,17,12,13,1,2,3,4,5,15,7,8,6,14,9,11,10,22,18,23,19,20,21,24,25,26,27/E:(3,4)(5,6)(7,8)(25,26)/F:m/E:m/CRV:27.6/rA:47cCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;;;;s12;s11;s12s13s14;;;s5d10;d9s10;s6s11s16;s9s14s17;;s7s10;d11;;;s8s22d25d26;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s22;s22;s23;/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;;-2.068,1.639,0;-2.7096,.872,0;0,1.0057,0;-1.7228,.6985,0;.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;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;-2.3901,2.0214,0;-1.6355,1.89,0;-2.8802,.402,0;-3.1429,1.1215,0;-.1728,1.4749,0;-1.7222,.1985,0;.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	CHEMBL5198452_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198452_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198452_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198452_s0.sdf