CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08893_p7 (8518)

Formula C₂₁H₂₅N₄O₂S

MW 397.51

InChIKey PBAPPPCECJKMCM-PFBSFTPVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.4002

PSA 133.09

MR 114.413

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.20964

PM7_Total_Energy_ev -4422.68042

PM7_Electronic_Energy_ev -34285.09493

PM7_Dipole_Debye 18.0698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.415

PM7_LUMO_Energy_ev -3.517

PM7_COSMO_Area_square_ang 437.49

PM7_COSMO_Volue_cubic_ang 483.39

PM7_Electron_Affinity_ev 3.517

PM7_Ionization_Energy_ev 10.415

PM7_Energy_Gap_ev 6.898

PM7_Global_Hardness_ev 3.449

PM7_Global_Softness_ev 0.2899391127863149

PM7_Chemical_Potential_ev -6.966

PM7_Electronigativity_ev 6.966

PM7_Back_Donation_Energy_ev -0.86225

PM7_Electrophilicity_ev 7.034670339228762

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

SMILES c1ccc(cc1)C(C[NH2+]CCc2ccc(cc2)NC(=O)Cc3csc(n3)N)O

Canonical_SMILES O=C(Cc1csc(n1)N)Nc1ccc(cc1)CC[NH2+]C[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)/p+1/fC21H25N4O2S/h23-24H,22H2/q+1

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)/p+1/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:53cCCCCCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-7.2619,-11.438,0;-7.6701,-10.525,0;-6.2678,-11.5467,0;-7.0782,-9.7126,0;-5.6759,-10.7343,0;-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;-6.078,-9.8131,0;-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;-4.9003,-8.1966,0;-5.4892,-9.0049,0;1.0014,0,0;2.2646,1.2597,0;-.7722,-2.5306,0;-4.3115,-7.3884,0;-2.1721,-1.5106,0;-6.2974,-8.416,0;.5007,1.5426,0;-7.5563,-11.8421,0;-8.1673,-10.4728,0;-6.0657,-12.004,0;-7.2823,-9.2562,0;-5.1788,-10.7887,0;-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;-5.3044,-7.9022,0;-4.4962,-8.491,0;-5.0851,-9.2993,0;2.3692,1.7486,0;2.6357,.9246,0;-.275,-2.5835,0;-3.9074,-7.6828,0;-6.2445,-7.9188,0;-4.7156,-7.094,0;

Duplicates DB08893_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08893_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08893_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08893_p7.sdf

Formula	C₂₁H₂₅N₄O₂S
MW	397.51
InChIKey	PBAPPPCECJKMCM-PFBSFTPVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.4002
PSA	133.09
MR	114.413
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.20964
PM7_Total_Energy_ev	-4422.68042
PM7_Electronic_Energy_ev	-34285.09493
PM7_Dipole_Debye	18.0698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.415
PM7_LUMO_Energy_ev	-3.517
PM7_COSMO_Area_square_ang	437.49
PM7_COSMO_Volue_cubic_ang	483.39
PM7_Electron_Affinity_ev	3.517
PM7_Ionization_Energy_ev	10.415
PM7_Energy_Gap_ev	6.898
PM7_Global_Hardness_ev	3.449
PM7_Global_Softness_ev	0.2899391127863149
PM7_Chemical_Potential_ev	-6.966
PM7_Electronigativity_ev	6.966
PM7_Back_Donation_Energy_ev	-0.86225
PM7_Electrophilicity_ev	7.034670339228762
OPENEYE_Name	2-[4-[[2-(2-aminothiazol-4-yl)acetyl]amino]phenyl]ethyl-[(2~{R})-2-hydroxy-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C[NH2+]CCc2ccc(cc2)NC(=O)Cc3csc(n3)N)O
Canonical_SMILES	O=C(Cc1csc(n1)N)Nc1ccc(cc1)CC[NH2+]C[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)/p+1/fC21H25N4O2S/h23-24H,22H2/q+1
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)/p+1/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:53cCCCCCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-7.2619,-11.438,0;-7.6701,-10.525,0;-6.2678,-11.5467,0;-7.0782,-9.7126,0;-5.6759,-10.7343,0;-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;-6.078,-9.8131,0;-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;-4.9003,-8.1966,0;-5.4892,-9.0049,0;1.0014,0,0;2.2646,1.2597,0;-.7722,-2.5306,0;-4.3115,-7.3884,0;-2.1721,-1.5106,0;-6.2974,-8.416,0;.5007,1.5426,0;-7.5563,-11.8421,0;-8.1673,-10.4728,0;-6.0657,-12.004,0;-7.2823,-9.2562,0;-5.1788,-10.7887,0;-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;-5.3044,-7.9022,0;-4.4962,-8.491,0;-5.0851,-9.2993,0;2.3692,1.7486,0;2.6357,.9246,0;-.275,-2.5835,0;-3.9074,-7.6828,0;-6.2445,-7.9188,0;-4.7156,-7.094,0;
Duplicates	DB08893_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08893_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08893_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08893_p7.sdf