CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16821_p0_t1 (13112)

Formula C₂₂H₂₂N₄O₄S

MW 438.5

InChIKey MEBUFTHHRIQJRX-KLMXBVMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.6068

PSA 129.03

MR 127.337

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.66921

PM7_Total_Energy_ev -5098.67204

PM7_Electronic_Energy_ev -43634.76734

PM7_Dipole_Debye 40.05284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.606

PM7_LUMO_Energy_ev -1.744

PM7_COSMO_Area_square_ang 411.08

PM7_COSMO_Volue_cubic_ang 497.24

PM7_Electron_Affinity_ev 1.744

PM7_Ionization_Energy_ev 5.606

PM7_Energy_Gap_ev 3.862

PM7_Global_Hardness_ev 1.931

PM7_Global_Softness_ev 0.5178663904712584

PM7_Chemical_Potential_ev -3.675

PM7_Electronigativity_ev 3.675

PM7_Back_Donation_Energy_ev -0.48275

PM7_Electrophilicity_ev 3.497054634904195

OPENEYE_Name 3-[[(3~{Z})-3-[[4-(morpholin-4-ium-4-ylmethyl)-1~{H}-pyrrol-2-yl]methylene]-2-oxo-indolin-5-yl]methyl]-2-oxo-thiazol-4-olate

SMILES c1cc2c(cc1Cn3c(csc3=O)[O-])C(=Cc4cc(c[nH]4)C[NH+]5CCOCC5)C(=O)N2

Canonical_SMILES O=C1Nc2c(/C/1=C/c1[nH]cc(c1)C[NH+]1CCOCC1)cc(cc2)Cn1c(O)csc1=O

InChI 1/C22H22N4O4S/c27-20-13-31-22(29)26(20)12-14-1-2-19-17(8-14)18(21(28)24-19)9-16-7-15(10-23-16)11-25-3-5-30-6-4-25/h1-2,7-10,13,23,27H,3-6,11-12H2,(H,24,28)/f/h27h,24-25H

InChI_3D 1S/C22H22N4O4S/c27-20-13-31-22(29)26(20)12-14-1-2-19-17(8-14)18(21(28)24-19)9-16-7-15(10-23-16)11-25-3-5-30-6-4-25/h1-2,7-10,13,23,27H,3-6,11-12H2,(H,24,28)/p+1/b18-9-

AuxInfo 1/1/N:1,2,17,18,19,20,4,3,16,5,22,21,11,7,8,10,6,12,9,13,14,15,23,24,26,25,27,28,29,30,31/E:(3,4)(5,6)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s4d5;s2d6;d4;;s6;d11;s12;;s10w12;;;s17;s18;s7;s8;s5s10;s9s14;s13s15s21;s17s18s22;s13;d14;d15;s19s20;s11s15;s1;s2;s3;s4;s5;s11;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;5.1184,-2.5422,0;6.3255,-1.4589,0;1.736,-.0012,0;;6.1145,-2.438,0;1.736,1.0058,0;4.7145,-1.6275,0;-3.3125,-1.3406,0;2.6938,-.3125,0;-2.6456,-.5955,0;3.2858,.5023,0;-1.8327,-1.9989,0;3.0028,-1.2636,0;8.3206,-5.414,0;8.5666,-3.6965,0;9.3157,-5.5565,0;9.5617,-3.839,0;-.8653,-.5013,0;6.7824,-3.1823,0;5.4559,-.9559,0;2.6938,1.3169,0;-1.7306,-1.0025,0;7.9512,-4.4847,0;-2.8551,.3823,0;4.2858,.5024,0;-1.0885,-2.6668,0;9.9413,-4.7698,0;-2.8151,-2.2084,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.8676,-2.9748,0;6.7827,-1.2564,0;-3.8098,-1.2883,0;2.6682,-1.6351,0;7.8311,-5.5157,0;8.3363,-5.9137,0;8.7219,-3.2212,0;8.1253,-3.4615,0;9.159,-6.0313,0;9.7556,-5.7941,0;10.0506,-3.7344,0;9.5446,-3.3393,0;-1.1159,-.0686,0;-.6147,-.9339,0;6.4102,-3.5162,0;7.1545,-2.8483,0;5.4031,-.4587,0;2.8483,1.7924,0;7.5262,-4.7482,0;

Duplicates DB16821_p0_t1;DB16821_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16821_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16821_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16821_p0_t1.sdf

Formula	C₂₂H₂₂N₄O₄S
MW	438.5
InChIKey	MEBUFTHHRIQJRX-KLMXBVMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.6068
PSA	129.03
MR	127.337
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.66921
PM7_Total_Energy_ev	-5098.67204
PM7_Electronic_Energy_ev	-43634.76734
PM7_Dipole_Debye	40.05284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.606
PM7_LUMO_Energy_ev	-1.744
PM7_COSMO_Area_square_ang	411.08
PM7_COSMO_Volue_cubic_ang	497.24
PM7_Electron_Affinity_ev	1.744
PM7_Ionization_Energy_ev	5.606
PM7_Energy_Gap_ev	3.862
PM7_Global_Hardness_ev	1.931
PM7_Global_Softness_ev	0.5178663904712584
PM7_Chemical_Potential_ev	-3.675
PM7_Electronigativity_ev	3.675
PM7_Back_Donation_Energy_ev	-0.48275
PM7_Electrophilicity_ev	3.497054634904195
OPENEYE_Name	3-[[(3~{Z})-3-[[4-(morpholin-4-ium-4-ylmethyl)-1~{H}-pyrrol-2-yl]methylene]-2-oxo-indolin-5-yl]methyl]-2-oxo-thiazol-4-olate
SMILES	c1cc2c(cc1Cn3c(csc3=O)[O-])C(=Cc4cc(c[nH]4)C[NH+]5CCOCC5)C(=O)N2
Canonical_SMILES	O=C1Nc2c(/C/1=C/c1[nH]cc(c1)C[NH+]1CCOCC1)cc(cc2)Cn1c(O)csc1=O
InChI	1/C22H22N4O4S/c27-20-13-31-22(29)26(20)12-14-1-2-19-17(8-14)18(21(28)24-19)9-16-7-15(10-23-16)11-25-3-5-30-6-4-25/h1-2,7-10,13,23,27H,3-6,11-12H2,(H,24,28)/f/h27h,24-25H
InChI_3D	1S/C22H22N4O4S/c27-20-13-31-22(29)26(20)12-14-1-2-19-17(8-14)18(21(28)24-19)9-16-7-15(10-23-16)11-25-3-5-30-6-4-25/h1-2,7-10,13,23,27H,3-6,11-12H2,(H,24,28)/p+1/b18-9-
AuxInfo	1/1/N:1,2,17,18,19,20,4,3,16,5,22,21,11,7,8,10,6,12,9,13,14,15,23,24,26,25,27,28,29,30,31/E:(3,4)(5,6)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s4d5;s2d6;d4;;s6;d11;s12;;s10w12;;;s17;s18;s7;s8;s5s10;s9s14;s13s15s21;s17s18s22;s13;d14;d15;s19s20;s11s15;s1;s2;s3;s4;s5;s11;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;5.1184,-2.5422,0;6.3255,-1.4589,0;1.736,-.0012,0;;6.1145,-2.438,0;1.736,1.0058,0;4.7145,-1.6275,0;-3.3125,-1.3406,0;2.6938,-.3125,0;-2.6456,-.5955,0;3.2858,.5023,0;-1.8327,-1.9989,0;3.0028,-1.2636,0;8.3206,-5.414,0;8.5666,-3.6965,0;9.3157,-5.5565,0;9.5617,-3.839,0;-.8653,-.5013,0;6.7824,-3.1823,0;5.4559,-.9559,0;2.6938,1.3169,0;-1.7306,-1.0025,0;7.9512,-4.4847,0;-2.8551,.3823,0;4.2858,.5024,0;-1.0885,-2.6668,0;9.9413,-4.7698,0;-2.8151,-2.2084,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.8676,-2.9748,0;6.7827,-1.2564,0;-3.8098,-1.2883,0;2.6682,-1.6351,0;7.8311,-5.5157,0;8.3363,-5.9137,0;8.7219,-3.2212,0;8.1253,-3.4615,0;9.159,-6.0313,0;9.7556,-5.7941,0;10.0506,-3.7344,0;9.5446,-3.3393,0;-1.1159,-.0686,0;-.6147,-.9339,0;6.4102,-3.5162,0;7.1545,-2.8483,0;5.4031,-.4587,0;2.8483,1.7924,0;7.5262,-4.7482,0;
Duplicates	DB16821_p0_t1;DB16821_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16821_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16821_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16821_p0_t1.sdf