CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100785_s0_t1 (827)

Formula C₈H₁₃N₅O₃S

MW 259.28

InChIKey YZYVANNIBNPGCY-LWTNZQDANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.25

logP 0.5407

PSA 138.35

MR 70.2075

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.45574

PM7_Total_Energy_ev -3151.3578

PM7_Electronic_Energy_ev -19722.48533

PM7_Dipole_Debye 5.87685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.221

PM7_LUMO_Energy_ev 0.227

PM7_COSMO_Area_square_ang 255.23

PM7_COSMO_Volue_cubic_ang 271.39

PM7_Electron_Affinity_ev -0.227

PM7_Ionization_Energy_ev 7.221

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -3.497

PM7_Electronigativity_ev 3.497

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 1.6419185016111708

OPENEYE_Name (6~{R})-2-amino-6-(methylsulfonylmethyl)-5,6,7,8-tetrahydro-3~{H}-pteridin-4-one

SMILES c12c(nc([nH]c1=O)N)NCC(N2)CS(=O)(=O)C

Canonical_SMILES Nc1nc2NC[C@@H](Nc2c(=O)[nH]1)CS(=O)(=O)C

InChI 1/C8H13N5O3S/c1-17(15,16)3-4-2-10-6-5(11-4)7(14)13-8(9)12-6/h4,11H,2-3H2,1H3,(H4,9,10,12,13,14)/f/h10,13H,9H2

InChI_3D 1S/C8H13N5O3S/c1-17(15,16)3-4-2-10-6-5(11-4)7(14)13-8(9)12-6/h4,11H,2-3H2,1H3,(H4,9,10,12,13,14)/t4-/m1/s1

AuxInfo 1/1/N:7,5,8,6,1,2,3,4,13,12,11,9,10,16,14,15,17/E:(15,16)/F:m/E:m/CRV:17.6/rA:30cCCCCCCCCNNNNNOOOSHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s6;s2d4;s3s4;s1s6;s2s5;s4;;;d3;s7s8d14d15;s5;s5;s6;s7;s7;s7;s8;s8;s10;s11;s12;s13;s13;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;-1.0207,-2.821,0;-.3402,-.9403,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;-1.6208,-1.5404,0;.2599,-2.2209,0;2.6037,-1.4989,0;-.6805,-1.8807,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;-.5505,-2.9911,0;-1.4909,-2.6509,0;-1.1908,-3.2912,0;.1299,-1.1105,0;-.8104,-.7702,0;3.9078,-.2479,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates CHEMBL100785_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100785_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100785_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100785_s0_t1.sdf

Formula	C₈H₁₃N₅O₃S
MW	259.28
InChIKey	YZYVANNIBNPGCY-LWTNZQDANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.25
logP	0.5407
PSA	138.35
MR	70.2075
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.45574
PM7_Total_Energy_ev	-3151.3578
PM7_Electronic_Energy_ev	-19722.48533
PM7_Dipole_Debye	5.87685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.221
PM7_LUMO_Energy_ev	0.227
PM7_COSMO_Area_square_ang	255.23
PM7_COSMO_Volue_cubic_ang	271.39
PM7_Electron_Affinity_ev	-0.227
PM7_Ionization_Energy_ev	7.221
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-3.497
PM7_Electronigativity_ev	3.497
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	1.6419185016111708
OPENEYE_Name	(6~{R})-2-amino-6-(methylsulfonylmethyl)-5,6,7,8-tetrahydro-3~{H}-pteridin-4-one
SMILES	c12c(nc([nH]c1=O)N)NCC(N2)CS(=O)(=O)C
Canonical_SMILES	Nc1nc2NC[C@@H](Nc2c(=O)[nH]1)CS(=O)(=O)C
InChI	1/C8H13N5O3S/c1-17(15,16)3-4-2-10-6-5(11-4)7(14)13-8(9)12-6/h4,11H,2-3H2,1H3,(H4,9,10,12,13,14)/f/h10,13H,9H2
InChI_3D	1S/C8H13N5O3S/c1-17(15,16)3-4-2-10-6-5(11-4)7(14)13-8(9)12-6/h4,11H,2-3H2,1H3,(H4,9,10,12,13,14)/t4-/m1/s1
AuxInfo	1/1/N:7,5,8,6,1,2,3,4,13,12,11,9,10,16,14,15,17/E:(15,16)/F:m/E:m/CRV:17.6/rA:30cCCCCCCCCNNNNNOOOSHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s6;s2d4;s3s4;s1s6;s2s5;s4;;;d3;s7s8d14d15;s5;s5;s6;s7;s7;s7;s8;s8;s10;s11;s12;s13;s13;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;-1.0207,-2.821,0;-.3402,-.9403,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;-1.6208,-1.5404,0;.2599,-2.2209,0;2.6037,-1.4989,0;-.6805,-1.8807,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;-.5505,-2.9911,0;-1.4909,-2.6509,0;-1.1908,-3.2912,0;.1299,-1.1105,0;-.8104,-.7702,0;3.9078,-.2479,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	CHEMBL100785_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100785_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100785_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100785_s0_t1.sdf