CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12482_p7 (10248)

Formula C₂₁H₃₁N₄O₅S

MW 451.56

InChIKey TWHZNAUBXFZMCA-QGVDSNEKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 2.0136

PSA 142.46

MR 122.134

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.15932

PM7_Total_Energy_ev -5389.19655

PM7_Electronic_Energy_ev -45695.80358

PM7_Dipole_Debye 20.65031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.243

PM7_LUMO_Energy_ev -3.41

PM7_COSMO_Area_square_ang 468.93

PM7_COSMO_Volue_cubic_ang 535.6

PM7_Electron_Affinity_ev 3.41

PM7_Ionization_Energy_ev 10.243

PM7_Energy_Gap_ev 6.833

PM7_Global_Hardness_ev 3.4165

PM7_Global_Softness_ev 0.2926972047416947

PM7_Chemical_Potential_ev -6.8265

PM7_Electronigativity_ev 6.8265

PM7_Back_Donation_Energy_ev -0.854125

PM7_Electrophilicity_ev 6.82000618322845

OPENEYE_Name 2-[[2-[(2-hydroxy-4,5-dimethoxy-benzoyl)amino]thiazole-4-carbonyl]amino]ethyl-diisopropyl-ammonium

SMILES c1c(c(cc(c1OC)OC)O)C(=O)Nc2nc(cs2)C(=O)NCC[NH+](C(C)C)C(C)C

Canonical_SMILES COc1cc(O)c(cc1OC)C(=O)Nc1scc(n1)C(=O)NCC[NH+](C(C)C)C(C)C

InChI 1/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)/p+1/fC21H31N4O5S/h22,24-25H/q+1

InChI_3D 1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)/p+1

AuxInfo 1/1/N:12,13,14,15,16,17,18,19,1,2,3,20,21,4,8,6,5,7,10,11,9,24,22,23,25,28,26,27,29,30,31/E:(1,2,3,4)(12,13)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2s4;s2d5;d3;;s4;s8;;;;;;;;s18;s12s13;s14s15;s8d9;s9s10;s11s18;s19s20s21;d10;d11;s6;s5s16;s7s17;s3s9;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;s28;s25;/rC:3.6316,3.5238,0;5.122,2.1823,0;-.3065,.9519,0;3.4252,2.5453,0;4.588,3.8331,0;4.1656,1.873,0;5.3381,3.164,0;;1.3131,.9519,0;2.4738,2.2375,0;-.5889,-.8082,0;-.3334,-5.3247,0;-1.7305,-5.5441,0;-3.5664,-2.9693,0;-3.347,-4.3664,0;4.0501,5.4795,0;6.4987,4.4496,0;-.7722,-2.5306,0;-1.3611,-3.3388,0;-1.1417,-4.7359,0;-2.7581,-3.5582,0;1.0014,0,0;2.2646,1.2597,0;-.1833,-1.7223,0;-1.9499,-4.147,0;1.7315,2.9076,0;-1.5832,-.7024,0;3.9549,.8954,0;4.7944,4.8116,0;6.2895,3.4717,0;.5007,1.5426,0;3.26,3.8583,0;5.4921,1.8462,0;-.7821,1.1062,0;-.039,-4.9206,0;-.6279,-5.7289,0;.0707,-5.6192,0;-1.3264,-5.8386,0;-2.1347,-5.2497,0;-2.025,-5.9482,0;-3.8608,-3.3734,0;-3.272,-2.5652,0;-3.9705,-2.6749,0;-2.9429,-4.6608,0;-3.7511,-4.072,0;-3.6414,-4.7705,0;3.7162,5.1074,0;4.3841,5.8517,0;3.678,5.8135,0;6.0098,4.5542,0;6.9877,4.345,0;6.6034,4.9385,0;-1.1763,-2.2361,0;-.3681,-2.825,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;-.8472,-4.3318,0;-2.4637,-3.1541,0;2.6357,.9246,0;.3139,-1.7752,0;4.3256,.5598,0;-2.2443,-4.5511,0;

Duplicates DB12482_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12482_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12482_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12482_p7.sdf

Formula	C₂₁H₃₁N₄O₅S
MW	451.56
InChIKey	TWHZNAUBXFZMCA-QGVDSNEKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	2.0136
PSA	142.46
MR	122.134
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.15932
PM7_Total_Energy_ev	-5389.19655
PM7_Electronic_Energy_ev	-45695.80358
PM7_Dipole_Debye	20.65031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.243
PM7_LUMO_Energy_ev	-3.41
PM7_COSMO_Area_square_ang	468.93
PM7_COSMO_Volue_cubic_ang	535.6
PM7_Electron_Affinity_ev	3.41
PM7_Ionization_Energy_ev	10.243
PM7_Energy_Gap_ev	6.833
PM7_Global_Hardness_ev	3.4165
PM7_Global_Softness_ev	0.2926972047416947
PM7_Chemical_Potential_ev	-6.8265
PM7_Electronigativity_ev	6.8265
PM7_Back_Donation_Energy_ev	-0.854125
PM7_Electrophilicity_ev	6.82000618322845
OPENEYE_Name	2-[[2-[(2-hydroxy-4,5-dimethoxy-benzoyl)amino]thiazole-4-carbonyl]amino]ethyl-diisopropyl-ammonium
SMILES	c1c(c(cc(c1OC)OC)O)C(=O)Nc2nc(cs2)C(=O)NCC[NH+](C(C)C)C(C)C
Canonical_SMILES	COc1cc(O)c(cc1OC)C(=O)Nc1scc(n1)C(=O)NCC[NH+](C(C)C)C(C)C
InChI	1/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)/p+1/fC21H31N4O5S/h22,24-25H/q+1
InChI_3D	1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)/p+1
AuxInfo	1/1/N:12,13,14,15,16,17,18,19,1,2,3,20,21,4,8,6,5,7,10,11,9,24,22,23,25,28,26,27,29,30,31/E:(1,2,3,4)(12,13)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2s4;s2d5;d3;;s4;s8;;;;;;;;s18;s12s13;s14s15;s8d9;s9s10;s11s18;s19s20s21;d10;d11;s6;s5s16;s7s17;s3s9;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;s28;s25;/rC:3.6316,3.5238,0;5.122,2.1823,0;-.3065,.9519,0;3.4252,2.5453,0;4.588,3.8331,0;4.1656,1.873,0;5.3381,3.164,0;;1.3131,.9519,0;2.4738,2.2375,0;-.5889,-.8082,0;-.3334,-5.3247,0;-1.7305,-5.5441,0;-3.5664,-2.9693,0;-3.347,-4.3664,0;4.0501,5.4795,0;6.4987,4.4496,0;-.7722,-2.5306,0;-1.3611,-3.3388,0;-1.1417,-4.7359,0;-2.7581,-3.5582,0;1.0014,0,0;2.2646,1.2597,0;-.1833,-1.7223,0;-1.9499,-4.147,0;1.7315,2.9076,0;-1.5832,-.7024,0;3.9549,.8954,0;4.7944,4.8116,0;6.2895,3.4717,0;.5007,1.5426,0;3.26,3.8583,0;5.4921,1.8462,0;-.7821,1.1062,0;-.039,-4.9206,0;-.6279,-5.7289,0;.0707,-5.6192,0;-1.3264,-5.8386,0;-2.1347,-5.2497,0;-2.025,-5.9482,0;-3.8608,-3.3734,0;-3.272,-2.5652,0;-3.9705,-2.6749,0;-2.9429,-4.6608,0;-3.7511,-4.072,0;-3.6414,-4.7705,0;3.7162,5.1074,0;4.3841,5.8517,0;3.678,5.8135,0;6.0098,4.5542,0;6.9877,4.345,0;6.6034,4.9385,0;-1.1763,-2.2361,0;-.3681,-2.825,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;-.8472,-4.3318,0;-2.4637,-3.1541,0;2.6357,.9246,0;.3139,-1.7752,0;4.3256,.5598,0;-2.2443,-4.5511,0;
Duplicates	DB12482_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12482_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12482_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12482_p7.sdf