CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190201_s0 (2532377)

Formula C₁₈H₂₂N₆O₃S

MW 402.47

InChIKey WYWJYYPSNMJATA-WNVDMVQFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

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 0.5

logP 3.433

PSA 129.9

MR 112.054

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.94653

PM7_Total_Energy_ev -4686.48685

PM7_Electronic_Energy_ev -37981.02871

PM7_Dipole_Debye 2.9242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 395.01

PM7_COSMO_Volue_cubic_ang 457.42

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 2.883648841648019

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

SMILES c1cc(ccc1Nc2ncc3c(n2)N(C(C(=O)N3C)CC4CC4)C)S(=O)(=O)N

Canonical_SMILES O=C1[C@@H](CC2CC2)N(C)c2c(N1C)cnc(n2)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C18H22N6O3S/c1-23-14(9-11-3-4-11)17(25)24(2)15-10-20-18(22-16(15)23)21-12-5-7-13(8-6-12)28(19,26)27/h5-8,10-11,14H,3-4,9H2,1-2H3,(H2,19,26,27)(H,20,21,22)/f/h21H,19H2

InChI_3D 1S/C18H22N6O3S/c1-23-14(9-11-3-4-11)17(25)24(2)15-10-20-18(22-16(15)23)21-12-5-7-13(8-6-12)28(19,26)27/h5-8,10-11,14H,3-4,9H2,1-2H3,(H2,19,26,27)(H,20,21,22)/t14-/m1/s1

AuxInfo 1/1/N:17,16,12,13,1,2,3,4,18,5,15,7,8,14,6,9,11,10,23,19,24,20,22,21,25,26,27,28/E:(3,4)(5,6)(7,8)(26,27)/F:m/E:m/CRV:28.6/rA:50cCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;;;;s12;s11;s12s13;;;s14s15;s5d10;d9s10;s6s11s16;s9s14s17;;s7s10;d11;;;s8s23d26d27;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;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;;-3.7908,1.3318,0;-4.4324,.5648,0;0,1.0057,0;-3.4456,.3913,0;.8676,-1.4978,0;.8679,2.5135,0;-1.7228,.6985,0;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;-4.1129,1.7142,0;-3.3584,1.5828,0;-4.603,.0948,0;-4.8657,.8143,0;-.1728,1.4749,0;-3.445,-.1087,0;.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;-1.6351,.2063,0;-1.8106,1.1907,0;8.6793,-1.4959,0;9.1121,-.7458,0;4.3393,2.0081,0;

Duplicates CHEMBL5190201_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190201_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190201_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190201_s0.sdf

Formula	C₁₈H₂₂N₆O₃S
MW	402.47
InChIKey	WYWJYYPSNMJATA-WNVDMVQFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
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	0.5
logP	3.433
PSA	129.9
MR	112.054
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.94653
PM7_Total_Energy_ev	-4686.48685
PM7_Electronic_Energy_ev	-37981.02871
PM7_Dipole_Debye	2.9242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	395.01
PM7_COSMO_Volue_cubic_ang	457.42
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	2.883648841648019
OPENEYE_Name	4-[[(7~{R},8~{R})-7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7~{H}-pteridin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(ccc1Nc2ncc3c(n2)N(C(C(=O)N3C)CC4CC4)C)S(=O)(=O)N
Canonical_SMILES	O=C1[C@@H](CC2CC2)N(C)c2c(N1C)cnc(n2)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C18H22N6O3S/c1-23-14(9-11-3-4-11)17(25)24(2)15-10-20-18(22-16(15)23)21-12-5-7-13(8-6-12)28(19,26)27/h5-8,10-11,14H,3-4,9H2,1-2H3,(H2,19,26,27)(H,20,21,22)/f/h21H,19H2
InChI_3D	1S/C18H22N6O3S/c1-23-14(9-11-3-4-11)17(25)24(2)15-10-20-18(22-16(15)23)21-12-5-7-13(8-6-12)28(19,26)27/h5-8,10-11,14H,3-4,9H2,1-2H3,(H2,19,26,27)(H,20,21,22)/t14-/m1/s1
AuxInfo	1/1/N:17,16,12,13,1,2,3,4,18,5,15,7,8,14,6,9,11,10,23,19,24,20,22,21,25,26,27,28/E:(3,4)(5,6)(7,8)(26,27)/F:m/E:m/CRV:28.6/rA:50cCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;;;;s12;s11;s12s13;;;s14s15;s5d10;d9s10;s6s11s16;s9s14s17;;s7s10;d11;;;s8s23d26d27;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;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;;-3.7908,1.3318,0;-4.4324,.5648,0;0,1.0057,0;-3.4456,.3913,0;.8676,-1.4978,0;.8679,2.5135,0;-1.7228,.6985,0;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;-4.1129,1.7142,0;-3.3584,1.5828,0;-4.603,.0948,0;-4.8657,.8143,0;-.1728,1.4749,0;-3.445,-.1087,0;.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;-1.6351,.2063,0;-1.8106,1.1907,0;8.6793,-1.4959,0;9.1121,-.7458,0;4.3393,2.0081,0;
Duplicates	CHEMBL5190201_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190201_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190201_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190201_s0.sdf