CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191093 (2533371)

Formula C₃₂H₄₄ClN₅O₆

MW 630.18

InChIKey LZTBDEHSOCWSHD-RBBTXQMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 89

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.76

logP 4.2266

PSA 154.73

MR 168.915

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.94014

PM7_Total_Energy_ev -7497.02771

PM7_Electronic_Energy_ev -81007.48685

PM7_Dipole_Debye 3.76558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 618.59

PM7_COSMO_Volue_cubic_ang 793.61

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 8.66

PM7_Global_Hardness_ev 4.33

PM7_Global_Softness_ev 0.23094688221709006

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -1.0825

PM7_Electrophilicity_ev 2.4487326789838337

OPENEYE_Name (2~{S})-~{N}'-~{tert}-butyl-2-[3-[(2-chloroacetyl)amino]propanoylamino]-~{N}-[(1~{S})-1-[(4-methoxyphenyl)methyl]-2-oxo-2-(p-tolylmethylamino)ethyl]pentanediamide

SMILES c1cc(ccc1C)CNC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl

Canonical_SMILES ClCC(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)Cc1ccc(cc1)OC)CCC(=O)NC(C)(C)C

InChI 1/C32H44ClN5O6/c1-21-6-8-23(9-7-21)20-35-30(42)26(18-22-10-12-24(44-5)13-11-22)37-31(43)25(14-15-28(40)38-32(2,3)4)36-27(39)16-17-34-29(41)19-33/h6-13,25-26H,14-20H2,1-5H3,(H,34,41)(H,35,42)(H,36,39)(H,37,43)(H,38,40)/f/h34-38H

InChI_3D 1S/C32H44ClN5O6/c1-21-6-8-23(9-7-21)20-35-30(42)26(18-22-10-12-24(44-5)13-11-22)37-31(43)25(14-15-28(40)38-32(2,3)4)36-27(39)16-17-34-29(41)19-33/h6-13,25-26H,14-20H2,1-5H3,(H,34,41)(H,35,42)(H,36,39)(H,37,43)(H,38,40)/t25-,26-/m0/s1

AuxInfo 1/1/N:18,19,20,21,22,1,2,3,4,5,6,7,8,28,26,25,29,23,27,24,9,10,11,12,31,30,13,14,15,16,17,32,44,34,33,35,36,37,38,39,40,41,42,43/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;;;;s9;;;;;s10;s11;s13;s14;s15;s26;s25;s16s23;s17s28;s19s20s21;s16s24;s15s29;s13s31;s17s30;s14s32;d13;d14;d15;d16;d17;s12s22;s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s34;s35;s36;s37;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3287,3.5129,0;-3.4612,2.0104,0;-5.1992,3.0103,0;-4.3317,1.5078,0;;-3.4641,3.0104,0;0,2.0104,0;-5.2052,2.0052,0;-1.366,8.1085,0;-3.7321,9.2066,0;1.2321,10.6085,0;-.866,4.5104,0;-1.7321,5.7425,0;0,-1,0;-4.2321,11.8046,0;-4.5981,10.4386,0;-2.866,11.4386,0;-6.9372,2.0052,0;-2.5981,3.5104,0;0,3.0104,0;-.5,8.6085,0;-3.2321,8.3405,0;2.0981,11.1085,0;-2.7321,7.4745,0;.366,9.1085,0;-1.7321,4.0104,0;-2.2321,6.6085,0;-3.7321,10.9386,0;0,4.0104,0;1.2321,9.6085,0;-1.366,7.1085,0;-2.2321,4.8764,0;-3.2321,10.0726,0;-2.2321,8.6085,0;-4.7321,9.2066,0;.366,11.1085,0;-.866,5.5104,0;-.7321,5.7425,0;-6.0712,1.5052,0;2.9641,11.6085,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.328,4.0129,0;-3.0278,1.761,0;-5.6315,3.2616,0;-4.3303,1.0078,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-3.799,12.0546,0;-4.6651,11.5546,0;-4.4821,12.2376,0;-4.3481,10.0056,0;-4.8481,10.8716,0;-5.0311,10.1886,0;-2.616,11.0056,0;-3.116,11.8716,0;-2.433,11.6886,0;-6.6872,2.4382,0;-7.1872,1.5722,0;-7.3702,2.2552,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-.5,3.0104,0;.5,3.0104,0;-.75,9.0415,0;-.25,8.1755,0;-3.6651,8.0905,0;-2.799,8.5905,0;2.3481,10.6755,0;1.8481,11.5415,0;-3.1651,7.2245,0;-2.299,7.7245,0;.116,9.5415,0;.616,8.6755,0;-1.4821,3.5774,0;-2.6651,6.3585,0;.433,4.2604,0;1.6651,9.3585,0;-.933,6.8585,0;-2.7321,4.8764,0;-2.7321,10.0726,0;

Duplicates CHEMBL5191093

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191093.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191093.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191093.sdf

Formula	C₃₂H₄₄ClN₅O₆
MW	630.18
InChIKey	LZTBDEHSOCWSHD-RBBTXQMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	89
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.76
logP	4.2266
PSA	154.73
MR	168.915
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.94014
PM7_Total_Energy_ev	-7497.02771
PM7_Electronic_Energy_ev	-81007.48685
PM7_Dipole_Debye	3.76558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	618.59
PM7_COSMO_Volue_cubic_ang	793.61
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	8.66
PM7_Global_Hardness_ev	4.33
PM7_Global_Softness_ev	0.23094688221709006
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-1.0825
PM7_Electrophilicity_ev	2.4487326789838337
OPENEYE_Name	(2~{S})-~{N}'-~{tert}-butyl-2-[3-[(2-chloroacetyl)amino]propanoylamino]-~{N}-[(1~{S})-1-[(4-methoxyphenyl)methyl]-2-oxo-2-(p-tolylmethylamino)ethyl]pentanediamide
SMILES	c1cc(ccc1C)CNC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl
Canonical_SMILES	ClCC(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)Cc1ccc(cc1)OC)CCC(=O)NC(C)(C)C
InChI	1/C32H44ClN5O6/c1-21-6-8-23(9-7-21)20-35-30(42)26(18-22-10-12-24(44-5)13-11-22)37-31(43)25(14-15-28(40)38-32(2,3)4)36-27(39)16-17-34-29(41)19-33/h6-13,25-26H,14-20H2,1-5H3,(H,34,41)(H,35,42)(H,36,39)(H,37,43)(H,38,40)/f/h34-38H
InChI_3D	1S/C32H44ClN5O6/c1-21-6-8-23(9-7-21)20-35-30(42)26(18-22-10-12-24(44-5)13-11-22)37-31(43)25(14-15-28(40)38-32(2,3)4)36-27(39)16-17-34-29(41)19-33/h6-13,25-26H,14-20H2,1-5H3,(H,34,41)(H,35,42)(H,36,39)(H,37,43)(H,38,40)/t25-,26-/m0/s1
AuxInfo	1/1/N:18,19,20,21,22,1,2,3,4,5,6,7,8,28,26,25,29,23,27,24,9,10,11,12,31,30,13,14,15,16,17,32,44,34,33,35,36,37,38,39,40,41,42,43/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;;;;s9;;;;;s10;s11;s13;s14;s15;s26;s25;s16s23;s17s28;s19s20s21;s16s24;s15s29;s13s31;s17s30;s14s32;d13;d14;d15;d16;d17;s12s22;s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s34;s35;s36;s37;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3287,3.5129,0;-3.4612,2.0104,0;-5.1992,3.0103,0;-4.3317,1.5078,0;;-3.4641,3.0104,0;0,2.0104,0;-5.2052,2.0052,0;-1.366,8.1085,0;-3.7321,9.2066,0;1.2321,10.6085,0;-.866,4.5104,0;-1.7321,5.7425,0;0,-1,0;-4.2321,11.8046,0;-4.5981,10.4386,0;-2.866,11.4386,0;-6.9372,2.0052,0;-2.5981,3.5104,0;0,3.0104,0;-.5,8.6085,0;-3.2321,8.3405,0;2.0981,11.1085,0;-2.7321,7.4745,0;.366,9.1085,0;-1.7321,4.0104,0;-2.2321,6.6085,0;-3.7321,10.9386,0;0,4.0104,0;1.2321,9.6085,0;-1.366,7.1085,0;-2.2321,4.8764,0;-3.2321,10.0726,0;-2.2321,8.6085,0;-4.7321,9.2066,0;.366,11.1085,0;-.866,5.5104,0;-.7321,5.7425,0;-6.0712,1.5052,0;2.9641,11.6085,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.328,4.0129,0;-3.0278,1.761,0;-5.6315,3.2616,0;-4.3303,1.0078,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-3.799,12.0546,0;-4.6651,11.5546,0;-4.4821,12.2376,0;-4.3481,10.0056,0;-4.8481,10.8716,0;-5.0311,10.1886,0;-2.616,11.0056,0;-3.116,11.8716,0;-2.433,11.6886,0;-6.6872,2.4382,0;-7.1872,1.5722,0;-7.3702,2.2552,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-.5,3.0104,0;.5,3.0104,0;-.75,9.0415,0;-.25,8.1755,0;-3.6651,8.0905,0;-2.799,8.5905,0;2.3481,10.6755,0;1.8481,11.5415,0;-3.1651,7.2245,0;-2.299,7.7245,0;.116,9.5415,0;.616,8.6755,0;-1.4821,3.5774,0;-2.6651,6.3585,0;.433,4.2604,0;1.6651,9.3585,0;-.933,6.8585,0;-2.7321,4.8764,0;-2.7321,10.0726,0;
Duplicates	CHEMBL5191093
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191093.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191093.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191093.sdf