CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195000 (2537663)

Formula C₁₂H₁₄N₄O₄S

MW 310.33

InChIKey YEXWMVLRHRLUTK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP -0.914

PSA 138.82

MR 72.8424

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.607

PM7_Total_Energy_ev -3763.43775

PM7_Electronic_Energy_ev -26711.86436

PM7_Dipole_Debye 1.7239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -1.416

PM7_COSMO_Area_square_ang 288.66

PM7_COSMO_Volue_cubic_ang 326.25

PM7_Electron_Affinity_ev 1.416

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -5.2335

PM7_Electronigativity_ev 5.2335

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 3.5873637524557958

OPENEYE_Name (2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-(9-thia-1,2,5,7-tetrazatricyclo[6.3.1.0^{4,12}]dodeca-2,4(12),5,7-tetraen-3-yl)tetrahydrofuran-3,4-diol

SMILES c1nc2c3c(n1)SCCn3nc2C4C(C(C(O4)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1nn2c3c1ncnc3SCC2

InChI 1/C12H14N4O4S/c17-3-5-9(18)10(19)11(20-5)7-6-8-12(14-4-13-6)21-2-1-16(8)15-7/h4-5,9-11,17-19H,1-3H2

InChI_3D 1S/C12H14N4O4S/c17-3-5-9(18)10(19)11(20-5)7-6-8-12(14-4-13-6)21-2-1-16(8)15-7/h4-5,9-11,17-19H,1-3H2/t5-,9-,10-,11+/m1/s1

AuxInfo 1/0/N:6,7,12,1,11,2,4,3,10,9,8,5,13,14,15,16,20,19,18,17,21/rA:35cCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s6;s4;s8;s9;s10;s11;d1s2;s1d5;d4;s3s6s15;s8s11;s9;s10;s12;s5s7;s1;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s18;s19;s20;/rC:;.8707,1.5184,0;1.7393,1.0052,0;.8761,2.5245,0;1.7371,0,0;3.4848,1.0014,0;3.4805,-.0074,0;-.3515,3.7717,0;.4319,4.3932,0;.0798,5.3308,0;-.9208,5.2882,0;-2.6469,5.5764,0;0,1.0089,0;.8707,-.4993,0;2.6262,2.5061,0;2.6132,1.498,0;-1.1883,4.3198,0;1.9976,5.1749,0;-.1785,7.0617,0;-3.6333,5.7412,0;2.6039,-.5053,0;-.4326,-.2506,0;3.6547,1.4717,0;3.9771,.9141,0;3.9733,.0769,0;3.6486,-.4783,0;-.6684,3.385,0;.7003,3.9714,0;.5638,5.4563,0;-.8901,5.7872,0;-2.7293,5.0833,0;-2.5646,6.0696,0;2.4147,4.8991,0;.2129,7.3728,0;-3.9512,5.3552,0;

Duplicates CHEMBL5195000

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195000.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195000.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195000.sdf

Formula	C₁₂H₁₄N₄O₄S
MW	310.33
InChIKey	YEXWMVLRHRLUTK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	-0.914
PSA	138.82
MR	72.8424
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.607
PM7_Total_Energy_ev	-3763.43775
PM7_Electronic_Energy_ev	-26711.86436
PM7_Dipole_Debye	1.7239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-1.416
PM7_COSMO_Area_square_ang	288.66
PM7_COSMO_Volue_cubic_ang	326.25
PM7_Electron_Affinity_ev	1.416
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-5.2335
PM7_Electronigativity_ev	5.2335
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	3.5873637524557958
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-(9-thia-1,2,5,7-tetrazatricyclo[6.3.1.0^{4,12}]dodeca-2,4(12),5,7-tetraen-3-yl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c3c(n1)SCCn3nc2C4C(C(C(O4)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1nn2c3c1ncnc3SCC2
InChI	1/C12H14N4O4S/c17-3-5-9(18)10(19)11(20-5)7-6-8-12(14-4-13-6)21-2-1-16(8)15-7/h4-5,9-11,17-19H,1-3H2
InChI_3D	1S/C12H14N4O4S/c17-3-5-9(18)10(19)11(20-5)7-6-8-12(14-4-13-6)21-2-1-16(8)15-7/h4-5,9-11,17-19H,1-3H2/t5-,9-,10-,11+/m1/s1
AuxInfo	1/0/N:6,7,12,1,11,2,4,3,10,9,8,5,13,14,15,16,20,19,18,17,21/rA:35cCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s6;s4;s8;s9;s10;s11;d1s2;s1d5;d4;s3s6s15;s8s11;s9;s10;s12;s5s7;s1;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s18;s19;s20;/rC:;.8707,1.5184,0;1.7393,1.0052,0;.8761,2.5245,0;1.7371,0,0;3.4848,1.0014,0;3.4805,-.0074,0;-.3515,3.7717,0;.4319,4.3932,0;.0798,5.3308,0;-.9208,5.2882,0;-2.6469,5.5764,0;0,1.0089,0;.8707,-.4993,0;2.6262,2.5061,0;2.6132,1.498,0;-1.1883,4.3198,0;1.9976,5.1749,0;-.1785,7.0617,0;-3.6333,5.7412,0;2.6039,-.5053,0;-.4326,-.2506,0;3.6547,1.4717,0;3.9771,.9141,0;3.9733,.0769,0;3.6486,-.4783,0;-.6684,3.385,0;.7003,3.9714,0;.5638,5.4563,0;-.8901,5.7872,0;-2.7293,5.0833,0;-2.5646,6.0696,0;2.4147,4.8991,0;.2129,7.3728,0;-3.9512,5.3552,0;
Duplicates	CHEMBL5195000
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195000.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195000.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195000.sdf