CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101254_s0_p7_t0 (1334)

Formula C₁₀H₁₅N₄O₂S

MW 255.31

InChIKey WUOYWDLEXSWJFP-NORHPBDPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 1.4043

PSA 93.08

MR 72.5861

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.65934

PM7_Total_Energy_ev -2935.65161

PM7_Electronic_Energy_ev -19320.37515

PM7_Dipole_Debye 14.80061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.015

PM7_LUMO_Energy_ev -5.712

PM7_COSMO_Area_square_ang 265.31

PM7_COSMO_Volue_cubic_ang 285.96

PM7_Electron_Affinity_ev 5.712

PM7_Ionization_Energy_ev 13.015

PM7_Energy_Gap_ev 7.303

PM7_Global_Hardness_ev 3.6515

PM7_Global_Softness_ev 0.2738600575106121

PM7_Chemical_Potential_ev -9.3635

PM7_Electronigativity_ev 9.3635

PM7_Back_Donation_Energy_ev -0.912875

PM7_Electrophilicity_ev 12.00535838011776

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

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

Canonical_SMILES CC[C@H](NC1=NS(=O)(=O)c2c(N1)cc[nH+]c2)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/h11-13H/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:7,8,9,1,2,3,10,4,5,6,11,14,13,12,15,16,17/E:(15,16)/F:m/E:m/CRV:17.6/rA:32cCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;;s7;s8s9;s2d3;d6;s4s6;s6s10;;;s5s12d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s13;s14;s11;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;6.2263,.9801,0;6.3543,-1.2523,0;5.359,.4824,0;5.8567,-.385,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;4.9893,-.8826,0;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;5.9775,1.4138,0;6.4752,.5464,0;6.66,1.2289,0;6.788,-1.0035,0;5.9207,-1.5012,0;6.6032,-1.686,0;4.9253,.2336,0;5.1101,.9161,0;6.2903,-.1361,0;2.6012,-1.0032,0;4.988,-1.3826,0;-.4338,1.2544,0;

Duplicates CHEMBL101254_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101254_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101254_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101254_s0_p7_t0.sdf

Formula	C₁₀H₁₅N₄O₂S
MW	255.31
InChIKey	WUOYWDLEXSWJFP-NORHPBDPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	1.4043
PSA	93.08
MR	72.5861
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.65934
PM7_Total_Energy_ev	-2935.65161
PM7_Electronic_Energy_ev	-19320.37515
PM7_Dipole_Debye	14.80061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.015
PM7_LUMO_Energy_ev	-5.712
PM7_COSMO_Area_square_ang	265.31
PM7_COSMO_Volue_cubic_ang	285.96
PM7_Electron_Affinity_ev	5.712
PM7_Ionization_Energy_ev	13.015
PM7_Energy_Gap_ev	7.303
PM7_Global_Hardness_ev	3.6515
PM7_Global_Softness_ev	0.2738600575106121
PM7_Chemical_Potential_ev	-9.3635
PM7_Electronigativity_ev	9.3635
PM7_Back_Donation_Energy_ev	-0.912875
PM7_Electrophilicity_ev	12.00535838011776
OPENEYE_Name	~{N}-[(1~{R})-1-methylpropyl]-1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium-3-amine
SMILES	c1c[nH+]cc2c1NC(=NS2(=O)=O)NC(C)CC
Canonical_SMILES	CC[C@H](NC1=NS(=O)(=O)c2c(N1)cc[nH+]c2)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/h11-13H/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:7,8,9,1,2,3,10,4,5,6,11,14,13,12,15,16,17/E:(15,16)/F:m/E:m/CRV:17.6/rA:32cCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;;s7;s8s9;s2d3;d6;s4s6;s6s10;;;s5s12d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s13;s14;s11;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;6.2263,.9801,0;6.3543,-1.2523,0;5.359,.4824,0;5.8567,-.385,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;4.9893,-.8826,0;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;5.9775,1.4138,0;6.4752,.5464,0;6.66,1.2289,0;6.788,-1.0035,0;5.9207,-1.5012,0;6.6032,-1.686,0;4.9253,.2336,0;5.1101,.9161,0;6.2903,-.1361,0;2.6012,-1.0032,0;4.988,-1.3826,0;-.4338,1.2544,0;
Duplicates	CHEMBL101254_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101254_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101254_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101254_s0_p7_t0.sdf