CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197144_t0 (2539997)

Formula C₁₈H₁₅N₅O₄S₂

MW 429.47

InChIKey FGPCZTDKAJLINE-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 4.7866

PSA 179.34

MR 113.308

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.75669

PM7_Total_Energy_ev -4874.12645

PM7_Electronic_Energy_ev -34550.83741

PM7_Dipole_Debye 4.65764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev -2.238

PM7_COSMO_Area_square_ang 427.48

PM7_COSMO_Volue_cubic_ang 462.84

PM7_Electron_Affinity_ev 2.238

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 6.155

PM7_Global_Hardness_ev 3.0775

PM7_Global_Softness_ev 0.3249390739236393

PM7_Chemical_Potential_ev -5.3155

PM7_Electronigativity_ev 5.3155

PM7_Back_Donation_Energy_ev -0.769375

PM7_Electrophilicity_ev 4.590502071486596

OPENEYE_Name (~{E})-~{N}-[4-[(3-methoxypyrazin-2-yl)amino]sulfanylphenyl]-3-(5-nitro-2-thienyl)prop-2-enamide

SMILES c1cc(ccc1NC(=O)C=Cc2ccc(s2)[N+](=O)[O-])SNc3c(nccn3)OC

Canonical_SMILES COc1nccnc1NSc1ccc(cc1)NC(=O)/C=C/c1ccc(s1)[N](=O)O

InChI 1/C18H15N5O4S2/c1-27-18-17(19-10-11-20-18)22-29-14-4-2-12(3-5-14)21-15(24)8-6-13-7-9-16(28-13)23(25)26/h2-11H,1H3,(H,19,22)(H,21,24)/f/h21-22H

InChI_3D 1S/C18H16N5O4S2/c1-27-18-17(19-10-11-20-18)22-29-14-4-2-12(3-5-14)21-15(24)8-6-13-7-9-16(28-13)23(25)26/h2-11H,1H3,(H,19,22)(H,21,24)(H,25,26)/b8-6+

AuxInfo 1/1/N:18,1,2,3,4,15,5,16,6,7,8,9,11,10,17,14,12,13,19,20,21,22,23,25,24,26,27,28,29/E:(2,3)(4,5)(25,26)/F:m/E:m/CRV:23.5/rA:44nCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSSHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d7;s1d2;s3d4;d5;;s12;d6;s11;w15;s16;;s7d12;s8d13;s9s17;s12;s14;s23;d17;d23;s13s18;s11s14;s10s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;s21;s22;/rC:5.2066,-2.0125,0;6.0761,-.5112,0;4.3367,-1.5087,0;5.2063,-.0074,0;10.5014,-3.0121,0;11.4806,-3.2221,0;;0,1.0051,0;6.0718,-1.5112,0;4.3322,-.5036,0;10.4013,-2.0172,0;1.7348,0,0;1.7348,1.0051,0;11.9851,-2.3568,0;9.5359,-1.516,0;8.6692,-2.0148,0;7.8039,-1.5136,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;6.9372,-2.0124,0;2.6001,-.5012,0;12.9799,-2.2555,0;13.3896,-1.3432,0;7.8053,-.5136,0;13.5651,-3.0663,0;2.6023,1.5026,0;11.3145,-1.6088,0;3.4668,-.0024,0;5.2066,-2.5125,0;6.5099,-.2624,0;3.9041,-1.7594,0;5.2085,.4926,0;10.1288,-3.3455,0;11.6826,-3.6795,0;-.4327,-.2506,0;-.4337,1.2538,0;9.5366,-1.016,0;8.6685,-2.5148,0;2.1052,2.504,0;3.1052,2.5011,0;2.6066,3.0026,0;6.9365,-2.5124,0;2.5994,-1.0012,0;

Duplicates CHEMBL5197144_t0;CHEMBL5197144_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197144_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197144_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197144_t0.sdf

Formula	C₁₈H₁₅N₅O₄S₂
MW	429.47
InChIKey	FGPCZTDKAJLINE-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	4.7866
PSA	179.34
MR	113.308
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.75669
PM7_Total_Energy_ev	-4874.12645
PM7_Electronic_Energy_ev	-34550.83741
PM7_Dipole_Debye	4.65764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	-2.238
PM7_COSMO_Area_square_ang	427.48
PM7_COSMO_Volue_cubic_ang	462.84
PM7_Electron_Affinity_ev	2.238
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	6.155
PM7_Global_Hardness_ev	3.0775
PM7_Global_Softness_ev	0.3249390739236393
PM7_Chemical_Potential_ev	-5.3155
PM7_Electronigativity_ev	5.3155
PM7_Back_Donation_Energy_ev	-0.769375
PM7_Electrophilicity_ev	4.590502071486596
OPENEYE_Name	(~{E})-~{N}-[4-[(3-methoxypyrazin-2-yl)amino]sulfanylphenyl]-3-(5-nitro-2-thienyl)prop-2-enamide
SMILES	c1cc(ccc1NC(=O)C=Cc2ccc(s2)[N+](=O)[O-])SNc3c(nccn3)OC
Canonical_SMILES	COc1nccnc1NSc1ccc(cc1)NC(=O)/C=C/c1ccc(s1)[N](=O)O
InChI	1/C18H15N5O4S2/c1-27-18-17(19-10-11-20-18)22-29-14-4-2-12(3-5-14)21-15(24)8-6-13-7-9-16(28-13)23(25)26/h2-11H,1H3,(H,19,22)(H,21,24)/f/h21-22H
InChI_3D	1S/C18H16N5O4S2/c1-27-18-17(19-10-11-20-18)22-29-14-4-2-12(3-5-14)21-15(24)8-6-13-7-9-16(28-13)23(25)26/h2-11H,1H3,(H,19,22)(H,21,24)(H,25,26)/b8-6+
AuxInfo	1/1/N:18,1,2,3,4,15,5,16,6,7,8,9,11,10,17,14,12,13,19,20,21,22,23,25,24,26,27,28,29/E:(2,3)(4,5)(25,26)/F:m/E:m/CRV:23.5/rA:44nCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSSHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d7;s1d2;s3d4;d5;;s12;d6;s11;w15;s16;;s7d12;s8d13;s9s17;s12;s14;s23;d17;d23;s13s18;s11s14;s10s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;s21;s22;/rC:5.2066,-2.0125,0;6.0761,-.5112,0;4.3367,-1.5087,0;5.2063,-.0074,0;10.5014,-3.0121,0;11.4806,-3.2221,0;;0,1.0051,0;6.0718,-1.5112,0;4.3322,-.5036,0;10.4013,-2.0172,0;1.7348,0,0;1.7348,1.0051,0;11.9851,-2.3568,0;9.5359,-1.516,0;8.6692,-2.0148,0;7.8039,-1.5136,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;6.9372,-2.0124,0;2.6001,-.5012,0;12.9799,-2.2555,0;13.3896,-1.3432,0;7.8053,-.5136,0;13.5651,-3.0663,0;2.6023,1.5026,0;11.3145,-1.6088,0;3.4668,-.0024,0;5.2066,-2.5125,0;6.5099,-.2624,0;3.9041,-1.7594,0;5.2085,.4926,0;10.1288,-3.3455,0;11.6826,-3.6795,0;-.4327,-.2506,0;-.4337,1.2538,0;9.5366,-1.016,0;8.6685,-2.5148,0;2.1052,2.504,0;3.1052,2.5011,0;2.6066,3.0026,0;6.9365,-2.5124,0;2.5994,-1.0012,0;
Duplicates	CHEMBL5197144_t0;CHEMBL5197144_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197144_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197144_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197144_t0.sdf