CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07804_t1 (7289)

Formula C₁₇H₂₁ClN₆O₅S₂

MW 488.96

InChIKey FKCQUVAGEOSYRU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.41

logP 1.6606

PSA 174.21

MR 119.55

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.64878

PM7_Total_Energy_ev -5583.88557

PM7_Electronic_Energy_ev -50342.25851

PM7_Dipole_Debye 11.84413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 402.32

PM7_COSMO_Volue_cubic_ang 523.06

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -4.9795

PM7_Electronigativity_ev 4.9795

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 2.9620619101660495

OPENEYE_Name 3-(5-chloro-2-thienyl)-~{N}-[(3~{S})-1-[(1~{S})-1-methyl-2-morpholino-2-oxo-ethyl]-2-oxo-pyrrolidin-3-yl]-1~{H}-1,2,4-triazole-5-sulfonamide

SMILES c1cc(sc1c2nc([nH]n2)S(=O)(=O)NC3C(=O)N(CC3)C(C(=O)N4CCOCC4)C)Cl

Canonical_SMILES O=C1[C@H](CCN1[C@H](C(=O)N1CCOCC1)C)NS(=O)(=O)c1[nH]nc(n1)c1ccc(s1)Cl

InChI 1/C17H21ClN6O5S2/c1-10(15(25)23-6-8-29-9-7-23)24-5-4-11(16(24)26)22-31(27,28)17-19-14(20-21-17)12-2-3-13(18)30-12/h2-3,10-11,22H,4-9H2,1H3,(H,19,20,21)/f/h21H

InChI_3D 1S/C17H21ClN6O5S2/c1-10(15(25)23-6-8-29-9-7-23)24-5-4-11(16(24)26)22-31(27,28)17-19-14(20-21-17)12-2-3-13(18)30-12/h2-3,10-11,22H,4-9H2,1H3,(H,19,20,21)/t10-,11-/m0/s1

AuxInfo 1/1/N:16,1,2,9,10,11,12,13,14,17,15,3,4,5,8,7,6,31,18,20,19,23,22,21,25,24,26,27,28,29,30/E:(6,7)(8,9)(27,28)/F:m/E:m/CRV:31.6/rA:52cCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;;;;s9;;;s11;s12;s7s9;;s8s16;s5d6;s6;d5s19;s7s10s17;s8s11s12;s15;d7;d8;;;s13s14;s3s4;s6s23d26d27;s4;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s19;s23;/rC:7.8034,-8.5249,0;8.2104,-9.4399,0;6.8092,-8.6316,0;7.4674,-10.1116,0;6.1406,-7.8879,0;5.4845,-6.4093,0;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;1.7335,-1.9975,0;6.3508,-6.9087,0;4.7374,-7.0747,0;5.1446,-7.9931,0;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;6.5974,-9.6093,0;5.3824,-5.4146,0;7.573,-11.106,0;8.053,-8.0916,0;8.6995,-9.5435,0;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;4.2487,-6.969,0;5.6854,-4.1269,0;

Duplicates DB07804_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07804_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07804_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07804_t1.sdf

Formula	C₁₇H₂₁ClN₆O₅S₂
MW	488.96
InChIKey	FKCQUVAGEOSYRU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.41
logP	1.6606
PSA	174.21
MR	119.55
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.64878
PM7_Total_Energy_ev	-5583.88557
PM7_Electronic_Energy_ev	-50342.25851
PM7_Dipole_Debye	11.84413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	402.32
PM7_COSMO_Volue_cubic_ang	523.06
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-4.9795
PM7_Electronigativity_ev	4.9795
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	2.9620619101660495
OPENEYE_Name	3-(5-chloro-2-thienyl)-~{N}-[(3~{S})-1-[(1~{S})-1-methyl-2-morpholino-2-oxo-ethyl]-2-oxo-pyrrolidin-3-yl]-1~{H}-1,2,4-triazole-5-sulfonamide
SMILES	c1cc(sc1c2nc([nH]n2)S(=O)(=O)NC3C(=O)N(CC3)C(C(=O)N4CCOCC4)C)Cl
Canonical_SMILES	O=C1[C@H](CCN1[C@H](C(=O)N1CCOCC1)C)NS(=O)(=O)c1[nH]nc(n1)c1ccc(s1)Cl
InChI	1/C17H21ClN6O5S2/c1-10(15(25)23-6-8-29-9-7-23)24-5-4-11(16(24)26)22-31(27,28)17-19-14(20-21-17)12-2-3-13(18)30-12/h2-3,10-11,22H,4-9H2,1H3,(H,19,20,21)/f/h21H
InChI_3D	1S/C17H21ClN6O5S2/c1-10(15(25)23-6-8-29-9-7-23)24-5-4-11(16(24)26)22-31(27,28)17-19-14(20-21-17)12-2-3-13(18)30-12/h2-3,10-11,22H,4-9H2,1H3,(H,19,20,21)/t10-,11-/m0/s1
AuxInfo	1/1/N:16,1,2,9,10,11,12,13,14,17,15,3,4,5,8,7,6,31,18,20,19,23,22,21,25,24,26,27,28,29,30/E:(6,7)(8,9)(27,28)/F:m/E:m/CRV:31.6/rA:52cCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;;;;s9;;;s11;s12;s7s9;;s8s16;s5d6;s6;d5s19;s7s10s17;s8s11s12;s15;d7;d8;;;s13s14;s3s4;s6s23d26d27;s4;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s19;s23;/rC:7.8034,-8.5249,0;8.2104,-9.4399,0;6.8092,-8.6316,0;7.4674,-10.1116,0;6.1406,-7.8879,0;5.4845,-6.4093,0;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;1.7335,-1.9975,0;6.3508,-6.9087,0;4.7374,-7.0747,0;5.1446,-7.9931,0;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;6.5974,-9.6093,0;5.3824,-5.4146,0;7.573,-11.106,0;8.053,-8.0916,0;8.6995,-9.5435,0;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;4.2487,-6.969,0;5.6854,-4.1269,0;
Duplicates	DB07804_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07804_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07804_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07804_t1.sdf