CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07278 (6690)

Formula C₁₇H₂₂ClN₃O₅S₂

MW 447.95

InChIKey ACEFOQMQINFMRW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

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 0.37

logP 2.4873

PSA 132.64

MR 114.942

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.62609

PM7_Total_Energy_ev -5039.78174

PM7_Electronic_Energy_ev -40551.32109

PM7_Dipole_Debye 6.74405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev -1.624

PM7_COSMO_Area_square_ang 417.62

PM7_COSMO_Volue_cubic_ang 490.92

PM7_Electron_Affinity_ev 1.624

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -5.5245

PM7_Electronigativity_ev 5.5245

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 3.912331784386617

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

SMILES c1cc(sc1C=CS(=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)/C=C/c1ccc(s1)Cl)C(=O)N1CCOCC1

InChI 1/C17H22ClN3O5S2/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/h2-3,5,11-12,14,19H,4,6-10H2,1H3

InChI_3D 1S/C17H22ClN3O5S2/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/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1

AuxInfo 1/0/N:16,1,2,9,6,10,11,12,13,14,7,17,3,15,4,8,5,28,20,19,18,22,21,23,24,25,26,27/E:(7,8)(9,10)(24,25)/CRV:28.6/rA:50cCCCCCCCCCCCCCCCCCNNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s3;w6;;;s9;;;s11;s12;s5s9;;s8s16;s5s10s17;s8s11s12;s15;d5;d8;;;s13s14;s3s4;s7s20d23d24;s4;s1;s2;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s20;/rC:5.6425,-8.4894,0;5.4323,-9.4686,0;4.7762,-7.9899,0;4.4363,-9.5737,0;2.706,-3.4922,0;4.6741,-6.9952,0;5.4845,-6.4093,0;.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;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;4.0292,-8.6553,0;5.3824,-5.4146,0;3.9358,-10.4394,0;6.0994,-8.2863,0;5.7666,-9.8404,0;4.2178,-6.7907,0;5.9408,-6.6138,0;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;1.9835,-1.5645,0;5.6854,-4.1269,0;

Duplicates DB07278

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07278.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07278.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07278.sdf

Formula	C₁₇H₂₂ClN₃O₅S₂
MW	447.95
InChIKey	ACEFOQMQINFMRW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
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	0.37
logP	2.4873
PSA	132.64
MR	114.942
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.62609
PM7_Total_Energy_ev	-5039.78174
PM7_Electronic_Energy_ev	-40551.32109
PM7_Dipole_Debye	6.74405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	-1.624
PM7_COSMO_Area_square_ang	417.62
PM7_COSMO_Volue_cubic_ang	490.92
PM7_Electron_Affinity_ev	1.624
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-5.5245
PM7_Electronigativity_ev	5.5245
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	3.912331784386617
OPENEYE_Name	(~{E})-2-(5-chloro-2-thienyl)-~{N}-[(3~{S})-1-[(1~{S})-1-methyl-2-morpholino-2-oxo-ethyl]-2-oxo-pyrrolidin-3-yl]ethenesulfonamide
SMILES	c1cc(sc1C=CS(=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)/C=C/c1ccc(s1)Cl)C(=O)N1CCOCC1
InChI	1/C17H22ClN3O5S2/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/h2-3,5,11-12,14,19H,4,6-10H2,1H3
InChI_3D	1S/C17H22ClN3O5S2/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/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
AuxInfo	1/0/N:16,1,2,9,6,10,11,12,13,14,7,17,3,15,4,8,5,28,20,19,18,22,21,23,24,25,26,27/E:(7,8)(9,10)(24,25)/CRV:28.6/rA:50cCCCCCCCCCCCCCCCCCNNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s3;w6;;;s9;;;s11;s12;s5s9;;s8s16;s5s10s17;s8s11s12;s15;d5;d8;;;s13s14;s3s4;s7s20d23d24;s4;s1;s2;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s20;/rC:5.6425,-8.4894,0;5.4323,-9.4686,0;4.7762,-7.9899,0;4.4363,-9.5737,0;2.706,-3.4922,0;4.6741,-6.9952,0;5.4845,-6.4093,0;.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;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;4.0292,-8.6553,0;5.3824,-5.4146,0;3.9358,-10.4394,0;6.0994,-8.2863,0;5.7666,-9.8404,0;4.2178,-6.7907,0;5.9408,-6.6138,0;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;1.9835,-1.5645,0;5.6854,-4.1269,0;
Duplicates	DB07278
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07278.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07278.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07278.sdf