CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08893_p0 (8517)

Formula C₂₁H₂₄N₄O₂S

MW 396.51

InChIKey PBAPPPCECJKMCM-HQOSXFPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.8173

PSA 128.51

MR 113.156

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.46385

PM7_Total_Energy_ev -4415.21836

PM7_Electronic_Energy_ev -33784.83536

PM7_Dipole_Debye 5.49016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 436.12

PM7_COSMO_Volue_cubic_ang 481.33

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 7.56

PM7_Global_Hardness_ev 3.78

PM7_Global_Softness_ev 0.26455026455026454

PM7_Chemical_Potential_ev -4.743

PM7_Electronigativity_ev 4.743

PM7_Back_Donation_Energy_ev -0.945

PM7_Electrophilicity_ev 2.975667857142857

OPENEYE_Name 2-(2-aminothiazol-4-yl)-~{N}-[4-[2-[[(2~{R})-2-hydroxy-2-phenyl-ethyl]amino]ethyl]phenyl]acetamide

SMILES c1ccc(cc1)C(CNCCc2ccc(cc2)NC(=O)Cc3csc(n3)N)O

Canonical_SMILES O=C(Cc1csc(n1)N)Nc1ccc(cc1)CCNC[C@@H](c1ccccc1)O

InChI 1/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/f/h24H,22H2

InChI_3D 1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,17,19,18,20,10,11,12,13,14,21,16,15,23,25,24,22,27,26,28/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s6d7;d4s5;s8d9;d10;;;s11;s14s16;s17;;s12s20;s14d15;s15;s13s16;s19s20;d16;s21;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s24;s25;s27;/rC:-2.2796,-11.9683,0;-3.2743,-11.8653,0;-1.6884,-11.1618,0;-3.682,-10.9465,0;-2.096,-10.2429,0;-2.9531,-4.0507,0;-1.5508,-5.0724,0;-2.3612,-3.2383,0;-.9589,-4.26,0;-.3065,.9519,0;-2.5449,-4.9637,0;-3.0949,-10.1306,0;-1.3611,-3.3388,0;;1.3131,.9519,0;-1.1777,-1.6165,0;-3.1338,-5.7719,0;-.5889,-.8082,0;-3.7226,-6.5801,0;-3.9059,-8.3025,0;-3.5004,-9.2165,0;1.0014,0,0;2.2646,1.2597,0;-.7722,-2.5306,0;-4.3115,-7.3884,0;-2.1721,-1.5106,0;-4.4145,-9.6221,0;.5007,1.5426,0;-2.0769,-12.4254,0;-3.5682,-12.2699,0;-1.1913,-11.2154,0;-4.1793,-10.895,0;-1.8004,-9.8397,0;-3.4503,-3.9985,0;-1.3487,-5.5297,0;-2.5653,-2.7819,0;-.4618,-4.3144,0;-.7821,1.1062,0;-2.7296,-6.0663,0;-3.5379,-5.4775,0;-.1847,-1.1027,0;-.993,-.5138,0;-3.3185,-6.8746,0;-4.1267,-6.2857,0;-4.363,-8.5052,0;-3.4489,-8.0997,0;-3.0434,-9.0138,0;2.3692,1.7486,0;2.6357,.9246,0;-.275,-2.5835,0;-4.8087,-7.3355,0;-4.8186,-9.3276,0;

Duplicates DB08893_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08893_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08893_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08893_p0.sdf

Formula	C₂₁H₂₄N₄O₂S
MW	396.51
InChIKey	PBAPPPCECJKMCM-HQOSXFPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.8173
PSA	128.51
MR	113.156
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.46385
PM7_Total_Energy_ev	-4415.21836
PM7_Electronic_Energy_ev	-33784.83536
PM7_Dipole_Debye	5.49016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	436.12
PM7_COSMO_Volue_cubic_ang	481.33
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	7.56
PM7_Global_Hardness_ev	3.78
PM7_Global_Softness_ev	0.26455026455026454
PM7_Chemical_Potential_ev	-4.743
PM7_Electronigativity_ev	4.743
PM7_Back_Donation_Energy_ev	-0.945
PM7_Electrophilicity_ev	2.975667857142857
OPENEYE_Name	2-(2-aminothiazol-4-yl)-~{N}-[4-[2-[[(2~{R})-2-hydroxy-2-phenyl-ethyl]amino]ethyl]phenyl]acetamide
SMILES	c1ccc(cc1)C(CNCCc2ccc(cc2)NC(=O)Cc3csc(n3)N)O
Canonical_SMILES	O=C(Cc1csc(n1)N)Nc1ccc(cc1)CCNC[C@@H](c1ccccc1)O
InChI	1/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/f/h24H,22H2
InChI_3D	1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,17,19,18,20,10,11,12,13,14,21,16,15,23,25,24,22,27,26,28/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s6d7;d4s5;s8d9;d10;;;s11;s14s16;s17;;s12s20;s14d15;s15;s13s16;s19s20;d16;s21;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s24;s25;s27;/rC:-2.2796,-11.9683,0;-3.2743,-11.8653,0;-1.6884,-11.1618,0;-3.682,-10.9465,0;-2.096,-10.2429,0;-2.9531,-4.0507,0;-1.5508,-5.0724,0;-2.3612,-3.2383,0;-.9589,-4.26,0;-.3065,.9519,0;-2.5449,-4.9637,0;-3.0949,-10.1306,0;-1.3611,-3.3388,0;;1.3131,.9519,0;-1.1777,-1.6165,0;-3.1338,-5.7719,0;-.5889,-.8082,0;-3.7226,-6.5801,0;-3.9059,-8.3025,0;-3.5004,-9.2165,0;1.0014,0,0;2.2646,1.2597,0;-.7722,-2.5306,0;-4.3115,-7.3884,0;-2.1721,-1.5106,0;-4.4145,-9.6221,0;.5007,1.5426,0;-2.0769,-12.4254,0;-3.5682,-12.2699,0;-1.1913,-11.2154,0;-4.1793,-10.895,0;-1.8004,-9.8397,0;-3.4503,-3.9985,0;-1.3487,-5.5297,0;-2.5653,-2.7819,0;-.4618,-4.3144,0;-.7821,1.1062,0;-2.7296,-6.0663,0;-3.5379,-5.4775,0;-.1847,-1.1027,0;-.993,-.5138,0;-3.3185,-6.8746,0;-4.1267,-6.2857,0;-4.363,-8.5052,0;-3.4489,-8.0997,0;-3.0434,-9.0138,0;2.3692,1.7486,0;2.6357,.9246,0;-.275,-2.5835,0;-4.8087,-7.3355,0;-4.8186,-9.3276,0;
Duplicates	DB08893_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08893_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08893_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08893_p0.sdf