CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14013_s0_p0_t1 (11759)

Formula C₂₀H₂₅ClN₃O₄S

MW 438.95

InChIKey MMJJNHOIVCGAAP-KBGVDLLSNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 3.8343

PSA 108.04

MR 121.392

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.63448

PM7_Total_Energy_ev -4967.4345

PM7_Electronic_Energy_ev -42695.39056

PM7_Dipole_Debye 13.76693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.972

PM7_LUMO_Energy_ev -5.103

PM7_COSMO_Area_square_ang 417.83

PM7_COSMO_Volue_cubic_ang 519.1

PM7_Electron_Affinity_ev 5.103

PM7_Ionization_Energy_ev 11.972

PM7_Energy_Gap_ev 6.869

PM7_Global_Hardness_ev 3.4345

PM7_Global_Softness_ev 0.29116319697190274

PM7_Chemical_Potential_ev -8.5375

PM7_Electronigativity_ev 8.5375

PM7_Back_Donation_Energy_ev -0.858625

PM7_Electrophilicity_ev 10.611283483767652

OPENEYE_Name (~{R})-(4-chlorophenyl)methyl-[[(3~{R})-1-ethoxycarbonylpyrrolidin-3-yl]methyl]-[(5-nitro-2-thienyl)methyl]ammonium

SMILES c1cc(ccc1C[NH+](Cc2ccc(s2)N(=O)=O)CC3CCN(C3)C(=O)OCC)Cl

Canonical_SMILES CCOC(=O)N1CC[C@H](C1)C[N@@H+](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/p+1/fC20H25ClN3O4S/h22H/q+1

InChI_3D 1S/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/p+1/t16-/m0/s1

AuxInfo 1/1/N:16,20,1,2,3,4,5,6,12,13,17,19,14,18,7,15,8,9,10,11,29,23,21,22,24,25,26,27,28/E:(3,4)(5,6)(26,27)/F:m/E:m/CRV:24.5/rA:54cCCCCCCCCCCCCCCCCCCCCNNN+OOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;;s12s14;;s7;s9;s15;s16;s11s13s14;s10;s17s18s19;d11;d22;d22;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;s23;/rC:4.0155,-3.1999,0;2.319,-2.8364,0;3.805,-4.1828,0;2.1085,-3.8193,0;6.0486,-1.9104,0;7.0448,-1.8077,0;3.2715,-2.5317,0;2.8504,-4.4975,0;5.6461,-.9951,0;7.2574,-.829,0;.4993,2.5426,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.3615,5.0439,0;3.481,-1.5539,0;4.6683,-.7856,0;2.7127,-.3666,0;1.363,4.0439,0;.5008,1.5426,0;8.1723,-.4254,0;3.6905,-.5761,0;-.3675,3.0413,0;8.2802,.5688,0;8.9793,-1.0159,0;1.3645,3.0439,0;6.3886,-.3246,0;2.6409,-5.4753,0;4.4911,-3.0455,0;1.9485,-2.5007,0;4.177,-4.5169,0;1.6322,-3.9717,0;5.7971,-2.3426,0;7.3782,-2.1804,0;.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;2.9921,-1.4492,0;3.9699,-1.6586,0;4.5636,-1.2745,0;4.773,-.2967,0;2.8174,.1223,0;2.6079,-.8555,0;.863,4.0432,0;1.863,4.0447,0;3.7952,-.0872,0;

Duplicates DB14013_s0_p0_t1;DB14013_s0_p7_t0;DB14013_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14013_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14013_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14013_s0_p0_t1.sdf

Formula	C₂₀H₂₅ClN₃O₄S
MW	438.95
InChIKey	MMJJNHOIVCGAAP-KBGVDLLSNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	3.8343
PSA	108.04
MR	121.392
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.63448
PM7_Total_Energy_ev	-4967.4345
PM7_Electronic_Energy_ev	-42695.39056
PM7_Dipole_Debye	13.76693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.972
PM7_LUMO_Energy_ev	-5.103
PM7_COSMO_Area_square_ang	417.83
PM7_COSMO_Volue_cubic_ang	519.1
PM7_Electron_Affinity_ev	5.103
PM7_Ionization_Energy_ev	11.972
PM7_Energy_Gap_ev	6.869
PM7_Global_Hardness_ev	3.4345
PM7_Global_Softness_ev	0.29116319697190274
PM7_Chemical_Potential_ev	-8.5375
PM7_Electronigativity_ev	8.5375
PM7_Back_Donation_Energy_ev	-0.858625
PM7_Electrophilicity_ev	10.611283483767652
OPENEYE_Name	(~{R})-(4-chlorophenyl)methyl-[[(3~{R})-1-ethoxycarbonylpyrrolidin-3-yl]methyl]-[(5-nitro-2-thienyl)methyl]ammonium
SMILES	c1cc(ccc1C[NH+](Cc2ccc(s2)N(=O)=O)CC3CCN(C3)C(=O)OCC)Cl
Canonical_SMILES	CCOC(=O)N1CC[C@H](C1)C[N@@H+](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/p+1/fC20H25ClN3O4S/h22H/q+1
InChI_3D	1S/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/p+1/t16-/m0/s1
AuxInfo	1/1/N:16,20,1,2,3,4,5,6,12,13,17,19,14,18,7,15,8,9,10,11,29,23,21,22,24,25,26,27,28/E:(3,4)(5,6)(26,27)/F:m/E:m/CRV:24.5/rA:54cCCCCCCCCCCCCCCCCCCCCNNN+OOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;;s12s14;;s7;s9;s15;s16;s11s13s14;s10;s17s18s19;d11;d22;d22;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;s23;/rC:4.0155,-3.1999,0;2.319,-2.8364,0;3.805,-4.1828,0;2.1085,-3.8193,0;6.0486,-1.9104,0;7.0448,-1.8077,0;3.2715,-2.5317,0;2.8504,-4.4975,0;5.6461,-.9951,0;7.2574,-.829,0;.4993,2.5426,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.3615,5.0439,0;3.481,-1.5539,0;4.6683,-.7856,0;2.7127,-.3666,0;1.363,4.0439,0;.5008,1.5426,0;8.1723,-.4254,0;3.6905,-.5761,0;-.3675,3.0413,0;8.2802,.5688,0;8.9793,-1.0159,0;1.3645,3.0439,0;6.3886,-.3246,0;2.6409,-5.4753,0;4.4911,-3.0455,0;1.9485,-2.5007,0;4.177,-4.5169,0;1.6322,-3.9717,0;5.7971,-2.3426,0;7.3782,-2.1804,0;.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;2.9921,-1.4492,0;3.9699,-1.6586,0;4.5636,-1.2745,0;4.773,-.2967,0;2.8174,.1223,0;2.6079,-.8555,0;.863,4.0432,0;1.863,4.0447,0;3.7952,-.0872,0;
Duplicates	DB14013_s0_p0_t1;DB14013_s0_p7_t0;DB14013_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14013_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14013_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14013_s0_p0_t1.sdf