CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14013_s0_p0_t0 (11758)

Formula C₂₀H₂₄ClN₃O₄S

MW 437.94

InChIKey MMJJNHOIVCGAAP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 5.1428

PSA 110.68

MR 118.553

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.86343

PM7_Total_Energy_ev -4960.71498

PM7_Electronic_Energy_ev -40619.52954

PM7_Dipole_Debye 9.35513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -1.629

PM7_COSMO_Area_square_ang 436.69

PM7_COSMO_Volue_cubic_ang 507.83

PM7_Electron_Affinity_ev 1.629

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -5.4715

PM7_Electronigativity_ev 5.4715

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 3.8955513662979833

OPENEYE_Name ethyl (3~{S})-3-[[(4-chlorophenyl)methyl-[(5-nitro-2-thienyl)methyl]amino]methyl]pyrrolidine-1-carboxylate

SMILES c1cc(ccc1CN(Cc2ccc(s2)[N+](=O)[O-])CC3CCN(C3)C(=O)OCC)Cl

Canonical_SMILES CCOC(=O)N1CC[C@H](C1)CN(Cc1ccc(s1)[N](=O)O)Cc1ccc(cc1)Cl

InChI 1/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3

InChI_3D 1S/C20H25ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3,(H,26,27)/t16-/m0/s1

AuxInfo 1/0/N:16,20,1,2,3,4,5,6,12,13,17,19,14,18,7,15,8,9,10,11,29,22,21,23,25,24,26,27,28/E:(3,4)(5,6)(26,27)/CRV:24.5/rA:53cCCCCCCCCCCCCCCCCCCCCNNN+O-OOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;;s12s14;;s7;s9;s15;s16;s11s13s14;s17s18s19;s10;s23;d11;d23;s11s20;s9s10;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:4.7209,1.8587,0;6.0084,.6957,0;5.3947,2.6047,0;6.6822,1.4416,0;3.714,-3.2854,0;4.301,-4.0968,0;5.0311,.908,0;6.3788,2.3999,0;4.3055,-2.4792,0;5.2549,-3.7916,0;.4993,2.5426,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.3615,5.0439,0;4.3608,.166,0;3.998,-1.5276,0;2.7127,-.3666,0;1.363,4.0439,0;.5008,1.5426,0;3.6905,-.5761,0;6.0619,-4.3821,0;6.9768,-3.9785,0;-.3675,3.0413,0;5.954,-5.3763,0;1.3645,3.0439,0;5.2573,-2.787,0;7.0491,3.142,0;4.2318,1.9628,0;6.1614,.2197,0;5.2395,3.08,0;7.1708,1.3355,0;3.214,-3.2837,0;4.1449,-4.5719,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;1.8615,5.0447,0;.8615,5.0432,0;1.3607,5.5439,0;4.7318,-.1692,0;3.9898,.5011,0;3.5222,-1.6814,0;4.4737,-1.3739,0;2.8174,.1223,0;2.6079,-.8555,0;.863,4.0432,0;1.863,4.0447,0;

Duplicates DB14013_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14013_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14013_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14013_s0_p0_t0.sdf

Formula	C₂₀H₂₄ClN₃O₄S
MW	437.94
InChIKey	MMJJNHOIVCGAAP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	5.1428
PSA	110.68
MR	118.553
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.86343
PM7_Total_Energy_ev	-4960.71498
PM7_Electronic_Energy_ev	-40619.52954
PM7_Dipole_Debye	9.35513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-1.629
PM7_COSMO_Area_square_ang	436.69
PM7_COSMO_Volue_cubic_ang	507.83
PM7_Electron_Affinity_ev	1.629
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-5.4715
PM7_Electronigativity_ev	5.4715
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	3.8955513662979833
OPENEYE_Name	ethyl (3~{S})-3-[[(4-chlorophenyl)methyl-[(5-nitro-2-thienyl)methyl]amino]methyl]pyrrolidine-1-carboxylate
SMILES	c1cc(ccc1CN(Cc2ccc(s2)[N+](=O)[O-])CC3CCN(C3)C(=O)OCC)Cl
Canonical_SMILES	CCOC(=O)N1CC[C@H](C1)CN(Cc1ccc(s1)[N](=O)O)Cc1ccc(cc1)Cl
InChI	1/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3
InChI_3D	1S/C20H25ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3,(H,26,27)/t16-/m0/s1
AuxInfo	1/0/N:16,20,1,2,3,4,5,6,12,13,17,19,14,18,7,15,8,9,10,11,29,22,21,23,25,24,26,27,28/E:(3,4)(5,6)(26,27)/CRV:24.5/rA:53cCCCCCCCCCCCCCCCCCCCCNNN+O-OOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;;s12s14;;s7;s9;s15;s16;s11s13s14;s17s18s19;s10;s23;d11;d23;s11s20;s9s10;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:4.7209,1.8587,0;6.0084,.6957,0;5.3947,2.6047,0;6.6822,1.4416,0;3.714,-3.2854,0;4.301,-4.0968,0;5.0311,.908,0;6.3788,2.3999,0;4.3055,-2.4792,0;5.2549,-3.7916,0;.4993,2.5426,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.3615,5.0439,0;4.3608,.166,0;3.998,-1.5276,0;2.7127,-.3666,0;1.363,4.0439,0;.5008,1.5426,0;3.6905,-.5761,0;6.0619,-4.3821,0;6.9768,-3.9785,0;-.3675,3.0413,0;5.954,-5.3763,0;1.3645,3.0439,0;5.2573,-2.787,0;7.0491,3.142,0;4.2318,1.9628,0;6.1614,.2197,0;5.2395,3.08,0;7.1708,1.3355,0;3.214,-3.2837,0;4.1449,-4.5719,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;1.8615,5.0447,0;.8615,5.0432,0;1.3607,5.5439,0;4.7318,-.1692,0;3.9898,.5011,0;3.5222,-1.6814,0;4.4737,-1.3739,0;2.8174,.1223,0;2.6079,-.8555,0;.863,4.0432,0;1.863,4.0447,0;
Duplicates	DB14013_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14013_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14013_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14013_s0_p0_t0.sdf