CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07199 (6592)

Formula C₂₄H₃₀N₂O₅S

MW 458.57

InChIKey SWYJAQWTBADJTB-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.536

PSA 136.04

MR 127.607

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.09394

PM7_Total_Energy_ev -5379.13562

PM7_Electronic_Energy_ev -51739.42589

PM7_Dipole_Debye 7.04357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 425.02

PM7_COSMO_Volue_cubic_ang 559.1

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 8.603

PM7_Global_Hardness_ev 4.3015

PM7_Global_Softness_ev 0.2324770428920144

PM7_Chemical_Potential_ev -5.3075

PM7_Electronigativity_ev 5.3075

PM7_Back_Donation_Energy_ev -1.075375

PM7_Electrophilicity_ev 3.2743875682901313

OPENEYE_Name (2~{S},4~{S},5~{R})-1-(4-~{tert}-butylbenzoyl)-2-isobutyl-5-thiazol-2-yl-pyrrolidine-2,4-dicarboxylic acid

SMILES c1cc(ccc1C(=O)N2C(C(CC2(C(=O)O)CC(C)C)C(=O)O)c3nccs3)C(C)(C)C

Canonical_SMILES CC(C[C@]1(C[C@@H]([C@@H](N1C(=O)c1ccc(cc1)C(C)(C)C)c1nccs1)C(=O)O)C(=O)O)C

InChI 1/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/f/h28,30H

InChI_3D 1S/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/t17-,18+,24-/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,1,2,3,4,5,6,22,13,23,7,8,15,14,9,10,11,12,24,16,25,26,27,28,30,29,31,32/E:(1,2)(3,4,5)(6,7)(8,9)(28,29)(30,31)/F:17,18,19,20,21,1,2,3,4,5,6,22,13,23,7,8,15,14,9,10,11,12,24,16,25,26,27,30,28,31,29,32/E:(1,2)(3,4,5)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s7;;;;s9;s11s13s14;s12s13;;;;;;s16;s17s18s22;s8s19s20s21;s5d9;s10s14s16;d10;d11;d12;s11;s12;s6s9;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s30;s31;/rC:-.7205,.3015,0;-2.0053,1.4674,0;-1.3961,-.4429,0;-2.6809,.7231,0;;-.3065,.9519,0;-1.0286,1.2529,0;-2.3797,-.2359,0;1.3131,.9519,0;.1475,2.5488,0;3.2593,-.3856,0;3.6363,4.2572,0;3.4712,2.3435,0;2.2646,1.2597,0;3.2606,1.3644,0;2.6051,2.8432,0;1.7959,4.9278,0;.3834,4.8591,0;-2.8152,-2.2038,0;-4.2962,-.8597,0;-4.2278,-2.2723,0;1.8645,3.5152,0;1.124,4.1872,0;-3.5557,-1.5318,0;1.0014,0,0;1.8578,2.1782,0;-.1578,3.501,0;4.1249,-.8863,0;3.2312,5.1715,0;2.3929,-.885,0;4.6306,4.1509,0;.5007,1.5426,0;-.2317,.1963,0;-2.1573,1.9438,0;-1.242,-.9186,0;-3.1692,.8304,0;-.2944,-.4041,0;-.7821,1.1062,0;3.9465,2.1883,0;3.6749,2.8001,0;2.3682,.7705,0;3.7578,1.3113,0;2.1662,4.5918,0;1.4256,5.2637,0;2.1319,5.2981,0;.7193,5.2294,0;.0474,4.4888,0;.0131,5.1951,0;-2.4792,-1.8336,0;-3.1512,-2.5741,0;-2.4449,-2.5398,0;-4.6323,-1.23,0;-3.9602,-.4895,0;-4.6665,-.5237,0;-3.8575,-2.6083,0;-4.598,-1.9363,0;-4.5638,-2.6426,0;1.5286,3.1449,0;2.2005,3.8855,0;.788,3.8169,0;2.3925,-1.385,0;4.9252,4.5549,0;

Duplicates DB07199

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07199.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07199.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07199.sdf

Formula	C₂₄H₃₀N₂O₅S
MW	458.57
InChIKey	SWYJAQWTBADJTB-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.536
PSA	136.04
MR	127.607
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.09394
PM7_Total_Energy_ev	-5379.13562
PM7_Electronic_Energy_ev	-51739.42589
PM7_Dipole_Debye	7.04357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	425.02
PM7_COSMO_Volue_cubic_ang	559.1
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	8.603
PM7_Global_Hardness_ev	4.3015
PM7_Global_Softness_ev	0.2324770428920144
PM7_Chemical_Potential_ev	-5.3075
PM7_Electronigativity_ev	5.3075
PM7_Back_Donation_Energy_ev	-1.075375
PM7_Electrophilicity_ev	3.2743875682901313
OPENEYE_Name	(2~{S},4~{S},5~{R})-1-(4-~{tert}-butylbenzoyl)-2-isobutyl-5-thiazol-2-yl-pyrrolidine-2,4-dicarboxylic acid
SMILES	c1cc(ccc1C(=O)N2C(C(CC2(C(=O)O)CC(C)C)C(=O)O)c3nccs3)C(C)(C)C
Canonical_SMILES	CC(C[C@]1(C[C@@H]([C@@H](N1C(=O)c1ccc(cc1)C(C)(C)C)c1nccs1)C(=O)O)C(=O)O)C
InChI	1/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/f/h28,30H
InChI_3D	1S/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/t17-,18+,24-/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,1,2,3,4,5,6,22,13,23,7,8,15,14,9,10,11,12,24,16,25,26,27,28,30,29,31,32/E:(1,2)(3,4,5)(6,7)(8,9)(28,29)(30,31)/F:17,18,19,20,21,1,2,3,4,5,6,22,13,23,7,8,15,14,9,10,11,12,24,16,25,26,27,30,28,31,29,32/E:(1,2)(3,4,5)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s7;;;;s9;s11s13s14;s12s13;;;;;;s16;s17s18s22;s8s19s20s21;s5d9;s10s14s16;d10;d11;d12;s11;s12;s6s9;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s30;s31;/rC:-.7205,.3015,0;-2.0053,1.4674,0;-1.3961,-.4429,0;-2.6809,.7231,0;;-.3065,.9519,0;-1.0286,1.2529,0;-2.3797,-.2359,0;1.3131,.9519,0;.1475,2.5488,0;3.2593,-.3856,0;3.6363,4.2572,0;3.4712,2.3435,0;2.2646,1.2597,0;3.2606,1.3644,0;2.6051,2.8432,0;1.7959,4.9278,0;.3834,4.8591,0;-2.8152,-2.2038,0;-4.2962,-.8597,0;-4.2278,-2.2723,0;1.8645,3.5152,0;1.124,4.1872,0;-3.5557,-1.5318,0;1.0014,0,0;1.8578,2.1782,0;-.1578,3.501,0;4.1249,-.8863,0;3.2312,5.1715,0;2.3929,-.885,0;4.6306,4.1509,0;.5007,1.5426,0;-.2317,.1963,0;-2.1573,1.9438,0;-1.242,-.9186,0;-3.1692,.8304,0;-.2944,-.4041,0;-.7821,1.1062,0;3.9465,2.1883,0;3.6749,2.8001,0;2.3682,.7705,0;3.7578,1.3113,0;2.1662,4.5918,0;1.4256,5.2637,0;2.1319,5.2981,0;.7193,5.2294,0;.0474,4.4888,0;.0131,5.1951,0;-2.4792,-1.8336,0;-3.1512,-2.5741,0;-2.4449,-2.5398,0;-4.6323,-1.23,0;-3.9602,-.4895,0;-4.6665,-.5237,0;-3.8575,-2.6083,0;-4.598,-1.9363,0;-4.5638,-2.6426,0;1.5286,3.1449,0;2.2005,3.8855,0;.788,3.8169,0;2.3925,-1.385,0;4.9252,4.5549,0;
Duplicates	DB07199
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07199.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07199.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07199.sdf