CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11362 (9127)

Formula C₂₆H₃₂N₄O₄S

MW 496.62

InChIKey QXWZQTURMXZVHJ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 5.3697

PSA 109.87

MR 138.618

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.88326

PM7_Total_Energy_ev -5727.34857

PM7_Electronic_Energy_ev -50376.16385

PM7_Dipole_Debye 3.34813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 521.33

PM7_COSMO_Volue_cubic_ang 598.83

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.5295

PM7_Electronigativity_ev 4.5295

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 2.617217789258834

OPENEYE_Name 2-[4-[(5,6-diphenylpyrazin-2-yl)-isopropyl-amino]butoxy]-~{N}-methylsulfonyl-acetamide

SMILES c1ccc(cc1)c2c(nc(cn2)N(CCCCOCC(=O)NS(=O)(=O)C)C(C)C)c3ccccc3

Canonical_SMILES O=C(NS(=O)(=O)C)COCCCCN(c1cnc(c(n1)c1ccccc1)c1ccccc1)C(C)C

InChI 1/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)/f/h29H

InChI_3D 1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,22,23,7,8,9,10,24,25,11,21,26,12,13,16,17,14,15,27,28,29,30,31,32,33,34,35/E:(1,2)(6,7)(8,9)(12,13)(14,15)(32,33)/F:m/E:m/CRV:35.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s12;s13s14;d11;;;;;s17;;s22;s22;s23;s18s19;s11d14;d15s16;s17;s16s24s26;d17;;;s21s25;s20s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;/rC:-3.254,-1.8847,0;-2.6114,2.5028,0;-3.2583,-.8847,0;-2.3887,-2.386,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-2.3885,-.3809,0;-1.5189,-1.8822,0;-.8763,2.5077,0;-1.7395,1.0026,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;;0,1.0051,0;1.7348,1.0051,0;8.6543,-2.0149,0;2.608,3.5026,0;1.6052,2.5055,0;11.2509,-2.5224,0;7.7897,-1.5124,0;4.3314,.4976,0;5.196,-.0049,0;3.4668,1.0001,0;6.0606,-.5074,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;9.5218,-1.5174,0;2.6023,1.5026,0;8.6514,-3.0149,0;9.8838,-2.8845,0;10.8888,-1.1553,0;6.9252,-1.0099,0;10.3863,-2.0199,0;-3.6867,-2.1353,0;-3.0452,2.7515,0;-3.692,-.6359,0;-2.3887,-2.886,0;-1.7504,3.5078,0;-3.0441,1.2521,0;-2.3906,.1191,0;-1.0863,-2.1329,0;-.4448,2.7602,0;-1.7395,.5026,0;2.1675,-.2506,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;1.6037,2.0055,0;1.6066,3.0055,0;1.1052,2.5069,0;11.5022,-2.0901,0;10.9997,-2.9547,0;11.6832,-2.7737,0;8.041,-1.0801,0;7.5385,-1.9447,0;4.5827,.9299,0;4.0802,.0653,0;4.9447,-.4372,0;5.4472,.4274,0;3.7181,1.4324,0;3.2156,.5678,0;5.8093,-.9397,0;6.3118,-.0751,0;3.1052,2.5011,0;9.5232,-1.0174,0;

Duplicates DB11362

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11362.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11362.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11362.sdf

Formula	C₂₆H₃₂N₄O₄S
MW	496.62
InChIKey	QXWZQTURMXZVHJ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	5.3697
PSA	109.87
MR	138.618
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.88326
PM7_Total_Energy_ev	-5727.34857
PM7_Electronic_Energy_ev	-50376.16385
PM7_Dipole_Debye	3.34813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	521.33
PM7_COSMO_Volue_cubic_ang	598.83
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.5295
PM7_Electronigativity_ev	4.5295
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	2.617217789258834
OPENEYE_Name	2-[4-[(5,6-diphenylpyrazin-2-yl)-isopropyl-amino]butoxy]-~{N}-methylsulfonyl-acetamide
SMILES	c1ccc(cc1)c2c(nc(cn2)N(CCCCOCC(=O)NS(=O)(=O)C)C(C)C)c3ccccc3
Canonical_SMILES	O=C(NS(=O)(=O)C)COCCCCN(c1cnc(c(n1)c1ccccc1)c1ccccc1)C(C)C
InChI	1/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)/f/h29H
InChI_3D	1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,22,23,7,8,9,10,24,25,11,21,26,12,13,16,17,14,15,27,28,29,30,31,32,33,34,35/E:(1,2)(6,7)(8,9)(12,13)(14,15)(32,33)/F:m/E:m/CRV:35.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s12;s13s14;d11;;;;;s17;;s22;s22;s23;s18s19;s11d14;d15s16;s17;s16s24s26;d17;;;s21s25;s20s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;/rC:-3.254,-1.8847,0;-2.6114,2.5028,0;-3.2583,-.8847,0;-2.3887,-2.386,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-2.3885,-.3809,0;-1.5189,-1.8822,0;-.8763,2.5077,0;-1.7395,1.0026,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;;0,1.0051,0;1.7348,1.0051,0;8.6543,-2.0149,0;2.608,3.5026,0;1.6052,2.5055,0;11.2509,-2.5224,0;7.7897,-1.5124,0;4.3314,.4976,0;5.196,-.0049,0;3.4668,1.0001,0;6.0606,-.5074,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;9.5218,-1.5174,0;2.6023,1.5026,0;8.6514,-3.0149,0;9.8838,-2.8845,0;10.8888,-1.1553,0;6.9252,-1.0099,0;10.3863,-2.0199,0;-3.6867,-2.1353,0;-3.0452,2.7515,0;-3.692,-.6359,0;-2.3887,-2.886,0;-1.7504,3.5078,0;-3.0441,1.2521,0;-2.3906,.1191,0;-1.0863,-2.1329,0;-.4448,2.7602,0;-1.7395,.5026,0;2.1675,-.2506,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;1.6037,2.0055,0;1.6066,3.0055,0;1.1052,2.5069,0;11.5022,-2.0901,0;10.9997,-2.9547,0;11.6832,-2.7737,0;8.041,-1.0801,0;7.5385,-1.9447,0;4.5827,.9299,0;4.0802,.0653,0;4.9447,-.4372,0;5.4472,.4274,0;3.7181,1.4324,0;3.2156,.5678,0;5.8093,-.9397,0;6.3118,-.0751,0;3.1052,2.5011,0;9.5232,-1.0174,0;
Duplicates	DB11362
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11362.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11362.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11362.sdf