CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07211 (6605)

Formula C₁₈H₂₄ClN₃O₅S₂

MW 461.98

InChIKey YMJHMJLNQLVUAV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 1

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 0.42

logP 2.8774

PSA 132.64

MR 119.749

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.10931

PM7_Total_Energy_ev -5189.76357

PM7_Electronic_Energy_ev -46558.25798

PM7_Dipole_Debye 8.05171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.489

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 383.25

PM7_COSMO_Volue_cubic_ang 511.61

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 9.489

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -5.2875

PM7_Electronigativity_ev 5.2875

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 3.327104159228847

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]prop-1-ene-1-sulfonamide

SMILES c1cc(sc1C(=CS(=O)(=O)NC2C(=O)N(CC2)C(C(=O)N3CCOCC3)C)C)Cl

Canonical_SMILES O=C1[C@H](CCN1[C@H](C(=O)N1CCOCC1)C)NS(=O)(=O)/C=C(/c1ccc(s1)Cl)C

InChI 1/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3

InChI_3D 1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1

AuxInfo 1/0/N:16,17,1,2,9,10,11,12,13,14,6,7,18,15,3,4,8,5,29,21,20,19,23,22,24,25,26,27,28/E:(7,8)(9,10)(25,26)/CRV:29.6/rA:53cCCCCCCCCCCCCCCCCCCNNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3w6;;;s9;;;s11;s12;s5s9;s7;;s8s17;s5s10s18;s8s11s12;s15;d5;d8;;;s13s14;s3s4;s6s21d24d25;s4;s1;s2;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s21;/rC:7.3655,-8.3124,0;7.1553,-9.2916,0;6.4992,-7.813,0;6.1593,-9.3968,0;2.706,-3.4922,0;5.4845,-6.4093,0;6.3971,-6.8183,0;.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;7.2075,-6.2324,0;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;5.7521,-8.4784,0;5.3824,-5.4146,0;5.6588,-10.2625,0;7.8224,-8.1094,0;7.4896,-9.6635,0;5.0793,-6.7023,0;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;7.5004,-6.6376,0;6.9146,-5.8272,0;7.6127,-5.9395,0;.8005,-2.6135,0;1.6665,-3.1135,0;.9835,-3.2965,0;1.9835,-1.5645,0;5.6854,-4.1269,0;

Duplicates DB07211

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07211.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07211.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07211.sdf

Formula	C₁₈H₂₄ClN₃O₅S₂
MW	461.98
InChIKey	YMJHMJLNQLVUAV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	1
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	0.42
logP	2.8774
PSA	132.64
MR	119.749
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.10931
PM7_Total_Energy_ev	-5189.76357
PM7_Electronic_Energy_ev	-46558.25798
PM7_Dipole_Debye	8.05171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.489
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	383.25
PM7_COSMO_Volue_cubic_ang	511.61
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	9.489
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-5.2875
PM7_Electronigativity_ev	5.2875
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	3.327104159228847
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]prop-1-ene-1-sulfonamide
SMILES	c1cc(sc1C(=CS(=O)(=O)NC2C(=O)N(CC2)C(C(=O)N3CCOCC3)C)C)Cl
Canonical_SMILES	O=C1[C@H](CCN1[C@H](C(=O)N1CCOCC1)C)NS(=O)(=O)/C=C(/c1ccc(s1)Cl)C
InChI	1/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3
InChI_3D	1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1
AuxInfo	1/0/N:16,17,1,2,9,10,11,12,13,14,6,7,18,15,3,4,8,5,29,21,20,19,23,22,24,25,26,27,28/E:(7,8)(9,10)(25,26)/CRV:29.6/rA:53cCCCCCCCCCCCCCCCCCCNNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3w6;;;s9;;;s11;s12;s5s9;s7;;s8s17;s5s10s18;s8s11s12;s15;d5;d8;;;s13s14;s3s4;s6s21d24d25;s4;s1;s2;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s21;/rC:7.3655,-8.3124,0;7.1553,-9.2916,0;6.4992,-7.813,0;6.1593,-9.3968,0;2.706,-3.4922,0;5.4845,-6.4093,0;6.3971,-6.8183,0;.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;7.2075,-6.2324,0;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;5.7521,-8.4784,0;5.3824,-5.4146,0;5.6588,-10.2625,0;7.8224,-8.1094,0;7.4896,-9.6635,0;5.0793,-6.7023,0;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;7.5004,-6.6376,0;6.9146,-5.8272,0;7.6127,-5.9395,0;.8005,-2.6135,0;1.6665,-3.1135,0;.9835,-3.2965,0;1.9835,-1.5645,0;5.6854,-4.1269,0;
Duplicates	DB07211
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07211.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07211.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07211.sdf