CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07277 (6689)

Formula C₁₇H₂₄ClN₃O₅S₂

MW 449.97

InChIKey IAUZEBLXCOCAFL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 2.0591

PSA 132.64

MR 114.624

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.21481

PM7_Total_Energy_ev -5067.40135

PM7_Electronic_Energy_ev -44338.31746

PM7_Dipole_Debye 8.19344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 381.78

PM7_COSMO_Volue_cubic_ang 511.78

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -4.9635

PM7_Electronigativity_ev 4.9635

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 2.845170602840975

OPENEYE_Name 2-(5-chloro-2-thienyl)-~{N}-[(3~{S})-1-[(1~{S})-1-methyl-2-morpholino-2-oxo-ethyl]-2-oxo-pyrrolidin-3-yl]ethanesulfonamide

SMILES c1cc(sc1CCS(=O)(=O)NC2C(=O)N(CC2)C(C(=O)N3CCOCC3)C)Cl

Canonical_SMILES C[C@H](N1CC[C@@H](C1=O)NS(=O)(=O)CCc1ccc(s1)Cl)C(=O)N1CCOCC1

InChI 1/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3

InChI_3D 1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1

AuxInfo 1/0/N:14,1,2,7,15,8,9,10,11,12,16,17,3,13,4,6,5,28,20,19,18,22,21,23,24,25,26,27/E:(7,8)(9,10)(24,25)/CRV:28.6/rA:52cCCCCCCCCCCCCCCCCCNNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;s7;;;s9;s10;s5s7;;s3;s15;s6s14;s5s8s17;s6s9s10;s13;d5;d6;;;s11s12;s3s4;s16s20d23d24;s4;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s20;/rC:6.5551,-8.8983,0;6.3449,-9.8775,0;5.6888,-8.3989,0;5.3489,-9.9826,0;2.706,-3.4922,0;.8675,-1.4975,0;4.1853,-2.8376,0;3.5181,-2.0907,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.6832,-3.7042,0;1.2335,-2.8635,0;5.5866,-7.4041,0;5.4845,-6.4093,0;1.7335,-1.9975,0;2.5996,-2.4975,0;.8675,-.4975,0;5.2802,-4.4198,0;1.9621,-4.1605,0;.0015,-1.9975,0;6.3771,-5.3124,0;4.3876,-5.5167,0;.8675,1.5129,0;4.9417,-9.0642,0;5.3824,-5.4146,0;4.8483,-10.8483,0;7.012,-8.6952,0;6.6792,-10.2493,0;4.521,-2.4671,0;4.5891,-3.1324,0;3.2692,-1.657,0;3.9235,-1.7981,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.5272,-4.1792,0;.8005,-2.6135,0;1.6665,-3.1135,0;.9835,-3.2965,0;6.084,-7.353,0;5.0893,-7.4552,0;5.9819,-6.3583,0;4.9871,-6.4604,0;1.9835,-1.5645,0;5.6854,-4.1269,0;

Duplicates DB07277

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07277.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07277.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07277.sdf

Formula	C₁₇H₂₄ClN₃O₅S₂
MW	449.97
InChIKey	IAUZEBLXCOCAFL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	2.0591
PSA	132.64
MR	114.624
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.21481
PM7_Total_Energy_ev	-5067.40135
PM7_Electronic_Energy_ev	-44338.31746
PM7_Dipole_Debye	8.19344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	381.78
PM7_COSMO_Volue_cubic_ang	511.78
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-4.9635
PM7_Electronigativity_ev	4.9635
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	2.845170602840975
OPENEYE_Name	2-(5-chloro-2-thienyl)-~{N}-[(3~{S})-1-[(1~{S})-1-methyl-2-morpholino-2-oxo-ethyl]-2-oxo-pyrrolidin-3-yl]ethanesulfonamide
SMILES	c1cc(sc1CCS(=O)(=O)NC2C(=O)N(CC2)C(C(=O)N3CCOCC3)C)Cl
Canonical_SMILES	C[C@H](N1CC[C@@H](C1=O)NS(=O)(=O)CCc1ccc(s1)Cl)C(=O)N1CCOCC1
InChI	1/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3
InChI_3D	1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1
AuxInfo	1/0/N:14,1,2,7,15,8,9,10,11,12,16,17,3,13,4,6,5,28,20,19,18,22,21,23,24,25,26,27/E:(7,8)(9,10)(24,25)/CRV:28.6/rA:52cCCCCCCCCCCCCCCCCCNNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;s7;;;s9;s10;s5s7;;s3;s15;s6s14;s5s8s17;s6s9s10;s13;d5;d6;;;s11s12;s3s4;s16s20d23d24;s4;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s20;/rC:6.5551,-8.8983,0;6.3449,-9.8775,0;5.6888,-8.3989,0;5.3489,-9.9826,0;2.706,-3.4922,0;.8675,-1.4975,0;4.1853,-2.8376,0;3.5181,-2.0907,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.6832,-3.7042,0;1.2335,-2.8635,0;5.5866,-7.4041,0;5.4845,-6.4093,0;1.7335,-1.9975,0;2.5996,-2.4975,0;.8675,-.4975,0;5.2802,-4.4198,0;1.9621,-4.1605,0;.0015,-1.9975,0;6.3771,-5.3124,0;4.3876,-5.5167,0;.8675,1.5129,0;4.9417,-9.0642,0;5.3824,-5.4146,0;4.8483,-10.8483,0;7.012,-8.6952,0;6.6792,-10.2493,0;4.521,-2.4671,0;4.5891,-3.1324,0;3.2692,-1.657,0;3.9235,-1.7981,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.5272,-4.1792,0;.8005,-2.6135,0;1.6665,-3.1135,0;.9835,-3.2965,0;6.084,-7.353,0;5.0893,-7.4552,0;5.9819,-6.3583,0;4.9871,-6.4604,0;1.9835,-1.5645,0;5.6854,-4.1269,0;
Duplicates	DB07277
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07277.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07277.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07277.sdf