CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101254_s0_p0_t1 (1333)

Formula C₁₀H₁₅N₄O₂S

MW 255.31

InChIKey WUOYWDLEXSWJFP-JMSSFUHWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 1.9066

PSA 93.08

MR 73.1751

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.92348

PM7_Total_Energy_ev -2935.55791

PM7_Electronic_Energy_ev -19274.70865

PM7_Dipole_Debye 12.99031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.973

PM7_LUMO_Energy_ev -5.722

PM7_COSMO_Area_square_ang 265.6

PM7_COSMO_Volue_cubic_ang 284.35

PM7_Electron_Affinity_ev 5.722

PM7_Ionization_Energy_ev 12.973

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev -9.3475

PM7_Electronigativity_ev 9.3475

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 12.05016635636464

OPENEYE_Name (~{Z})-~{N}-[(1~{R})-1-methylpropyl]-1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium-3-imine

SMILES c1c[nH+]cc2c1NC(=NC(C)CC)NS2(=O)=O

Canonical_SMILES CC[C@H](/N=C1/Nc2cc[nH+]cc2S(=O)(=O)N1)C

InChI 1/C10H14N4O2S/c1-3-7(2)12-10-13-8-4-5-11-6-9(8)17(15,16)14-10/h4-7H,3H2,1-2H3,(H2,12,13,14)/p+1/fC10H15N4O2S/h11,13-14H/q+1

InChI_3D 1S/C10H14N4O2S/c1-3-7(2)12-10-13-8-4-5-11-6-9(8)17(15,16)14-10/h4-7H,3H2,1-2H3,(H2,12,13,14)/p+1/t7-/m1/s1

AuxInfo 1/1/N:7,8,9,1,2,3,10,4,5,6,12,11,13,14,15,16,17/E:(15,16)/F:m/E:m/CRV:17.6/rA:32cCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;;s7;s8s9;w6s10;s2d3;s4s6;s6;;;s5s14d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;s13;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;6.9866,-1.888,0;3.9866,-1.88,0;5.9866,-1.8853,0;4.9866,-1.8826,0;4.9893,-.8826,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;6.988,-1.388,0;6.9853,-2.388,0;7.4866,-1.8893,0;3.9853,-2.38,0;3.988,-1.38,0;3.4866,-1.8786,0;5.9853,-2.3853,0;5.988,-1.3853,0;4.9853,-2.3826,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.911,1.2524,0;

Duplicates CHEMBL101254_s0_p0_t1;CHEMBL101254_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101254_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101254_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101254_s0_p0_t1.sdf

Formula	C₁₀H₁₅N₄O₂S
MW	255.31
InChIKey	WUOYWDLEXSWJFP-JMSSFUHWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	1.9066
PSA	93.08
MR	73.1751
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.92348
PM7_Total_Energy_ev	-2935.55791
PM7_Electronic_Energy_ev	-19274.70865
PM7_Dipole_Debye	12.99031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.973
PM7_LUMO_Energy_ev	-5.722
PM7_COSMO_Area_square_ang	265.6
PM7_COSMO_Volue_cubic_ang	284.35
PM7_Electron_Affinity_ev	5.722
PM7_Ionization_Energy_ev	12.973
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	-9.3475
PM7_Electronigativity_ev	9.3475
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	12.05016635636464
OPENEYE_Name	(~{Z})-~{N}-[(1~{R})-1-methylpropyl]-1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium-3-imine
SMILES	c1c[nH+]cc2c1NC(=NC(C)CC)NS2(=O)=O
Canonical_SMILES	CC[C@H](/N=C1/Nc2cc[nH+]cc2S(=O)(=O)N1)C
InChI	1/C10H14N4O2S/c1-3-7(2)12-10-13-8-4-5-11-6-9(8)17(15,16)14-10/h4-7H,3H2,1-2H3,(H2,12,13,14)/p+1/fC10H15N4O2S/h11,13-14H/q+1
InChI_3D	1S/C10H14N4O2S/c1-3-7(2)12-10-13-8-4-5-11-6-9(8)17(15,16)14-10/h4-7H,3H2,1-2H3,(H2,12,13,14)/p+1/t7-/m1/s1
AuxInfo	1/1/N:7,8,9,1,2,3,10,4,5,6,12,11,13,14,15,16,17/E:(15,16)/F:m/E:m/CRV:17.6/rA:32cCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;;s7;s8s9;w6s10;s2d3;s4s6;s6;;;s5s14d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;s13;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;6.9866,-1.888,0;3.9866,-1.88,0;5.9866,-1.8853,0;4.9866,-1.8826,0;4.9893,-.8826,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;6.988,-1.388,0;6.9853,-2.388,0;7.4866,-1.8893,0;3.9853,-2.38,0;3.988,-1.38,0;3.4866,-1.8786,0;5.9853,-2.3853,0;5.988,-1.3853,0;4.9853,-2.3826,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.911,1.2524,0;
Duplicates	CHEMBL101254_s0_p0_t1;CHEMBL101254_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101254_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101254_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101254_s0_p0_t1.sdf