CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194987 (2537647)

Formula C₃₃H₄₆ClN₅O₅

MW 628.21

InChIKey JJUWRUAHRUIJEF-FNDNHPKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 91

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.68

logP 5.033

PSA 145.5

MR 172.037

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.49199

PM7_Total_Energy_ev -7351.95023

PM7_Electronic_Energy_ev -80729.68353

PM7_Dipole_Debye 7.14286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -0.202

PM7_COSMO_Area_square_ang 606.76

PM7_COSMO_Volue_cubic_ang 797.39

PM7_Electron_Affinity_ev 0.202

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -4.7695

PM7_Electronigativity_ev 4.7695

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 2.4902167761357417

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-benzyl-2-[(4-isopropylphenyl)methylamino]-2-oxo-ethyl]-~{N}'-~{tert}-butyl-2-[3-[(2-chloroacetyl)amino]propanoylamino]pentanediamide

SMILES c1ccc(cc1)CC(C(=O)NCc2ccc(cc2)C(C)C)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(C)C)Cc1ccccc1)CCC(=O)NC(C)(C)C

InChI 1/C33H46ClN5O5/c1-22(2)25-13-11-24(12-14-25)21-36-31(43)27(19-23-9-7-6-8-10-23)38-32(44)26(15-16-29(41)39-33(3,4)5)37-28(40)17-18-35-30(42)20-34/h6-14,22,26-27H,15-21H2,1-5H3,(H,35,42)(H,36,43)(H,37,40)(H,38,44)(H,39,41)/f/h35-39H

InChI_3D 1S/C33H46ClN5O5/c1-22(2)25-13-11-24(12-14-25)21-36-31(43)27(19-23-9-7-6-8-10-23)38-32(44)26(15-16-29(41)39-33(3,4)5)37-28(40)17-18-35-30(42)20-34/h6-14,22,26-27H,15-21H2,1-5H3,(H,35,42)(H,36,43)(H,37,40)(H,38,44)(H,39,41)/t26-,27-/m0/s1

AuxInfo 1/1/N:18,19,20,21,22,1,2,3,4,5,6,7,8,9,28,26,25,29,23,27,24,30,10,11,12,32,31,13,14,15,16,17,33,44,35,34,36,37,38,39,40,41,42,43/E:(1,2)(3,4,5)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;s10;s11;s13;s14;s15;s26;s25;s12s18s19;s16s23;s17s28;s20s21s22;s16s24;s15s29;s13s32;s17s31;s14s33;d13;d14;d15;d16;d17;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;s32;s34;s35;s36;s37;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1135,5.6429,0;-3.1135,7.3779,0;-4.1187,5.6429,0;-4.1187,7.3779,0;0,2.0104,0;-2.616,6.5104,0;-4.6264,6.5104,0;3.366,6.3764,0;5.5,4.8764,0;2.5,9.8764,0;0,5.0104,0;1.5,4.8764,0;-6.3764,5.5104,0;-6.3764,7.5104,0;8,5.7425,0;7,4.7425,0;7,6.7425,0;0,3.0104,0;-.866,6.5104,0;3.366,7.3764,0;4.5,4.8764,0;2.5,10.8764,0;3.5,4.8764,0;3.366,8.3764,0;-6.3764,6.5104,0;0,4.0104,0;2.5,4.8764,0;7,5.7425,0;-.866,5.5104,0;3.366,9.3764,0;2.5,5.8764,0;1,4.0104,0;6,5.7425,0;4.232,5.8764,0;6,4.0104,0;1.634,9.3764,0;.866,5.5104,0;1,5.7425,0;2.5,11.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8629,5.2103,0;-2.8629,7.8105,0;-4.3674,5.2092,0;-4.3674,7.8116,0;-5.8764,5.5104,0;-6.8764,5.5104,0;-6.3764,5.0104,0;-6.8764,7.5104,0;-5.8764,7.5104,0;-6.3764,8.0104,0;8,6.2425,0;8,5.2425,0;8.5,5.7425,0;7.5,4.7425,0;6.5,4.7425,0;7,4.2425,0;6.5,6.7425,0;7.5,6.7425,0;7,7.2425,0;-.5,3.0104,0;.5,3.0104,0;-.366,6.5104,0;-.866,7.0104,0;2.866,7.3764,0;3.866,7.3764,0;4.5,4.3764,0;4.5,5.3764,0;2,10.8764,0;3,10.8764,0;3.5,4.3764,0;3.5,5.3764,0;2.866,8.3764,0;3.866,8.3764,0;-6.8764,6.5104,0;-.5,4.0104,0;2.5,4.3764,0;-1.299,5.2604,0;3.799,9.6264,0;2.067,6.1264,0;1.25,3.5774,0;5.75,6.1755,0;

Duplicates CHEMBL5194987

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194987.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194987.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194987.sdf

Formula	C₃₃H₄₆ClN₅O₅
MW	628.21
InChIKey	JJUWRUAHRUIJEF-FNDNHPKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	91
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.68
logP	5.033
PSA	145.5
MR	172.037
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.49199
PM7_Total_Energy_ev	-7351.95023
PM7_Electronic_Energy_ev	-80729.68353
PM7_Dipole_Debye	7.14286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-0.202
PM7_COSMO_Area_square_ang	606.76
PM7_COSMO_Volue_cubic_ang	797.39
PM7_Electron_Affinity_ev	0.202
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-4.7695
PM7_Electronigativity_ev	4.7695
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	2.4902167761357417
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-benzyl-2-[(4-isopropylphenyl)methylamino]-2-oxo-ethyl]-~{N}'-~{tert}-butyl-2-[3-[(2-chloroacetyl)amino]propanoylamino]pentanediamide
SMILES	c1ccc(cc1)CC(C(=O)NCc2ccc(cc2)C(C)C)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(C)C)Cc1ccccc1)CCC(=O)NC(C)(C)C
InChI	1/C33H46ClN5O5/c1-22(2)25-13-11-24(12-14-25)21-36-31(43)27(19-23-9-7-6-8-10-23)38-32(44)26(15-16-29(41)39-33(3,4)5)37-28(40)17-18-35-30(42)20-34/h6-14,22,26-27H,15-21H2,1-5H3,(H,35,42)(H,36,43)(H,37,40)(H,38,44)(H,39,41)/f/h35-39H
InChI_3D	1S/C33H46ClN5O5/c1-22(2)25-13-11-24(12-14-25)21-36-31(43)27(19-23-9-7-6-8-10-23)38-32(44)26(15-16-29(41)39-33(3,4)5)37-28(40)17-18-35-30(42)20-34/h6-14,22,26-27H,15-21H2,1-5H3,(H,35,42)(H,36,43)(H,37,40)(H,38,44)(H,39,41)/t26-,27-/m0/s1
AuxInfo	1/1/N:18,19,20,21,22,1,2,3,4,5,6,7,8,9,28,26,25,29,23,27,24,30,10,11,12,32,31,13,14,15,16,17,33,44,35,34,36,37,38,39,40,41,42,43/E:(1,2)(3,4,5)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;s10;s11;s13;s14;s15;s26;s25;s12s18s19;s16s23;s17s28;s20s21s22;s16s24;s15s29;s13s32;s17s31;s14s33;d13;d14;d15;d16;d17;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;s32;s34;s35;s36;s37;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1135,5.6429,0;-3.1135,7.3779,0;-4.1187,5.6429,0;-4.1187,7.3779,0;0,2.0104,0;-2.616,6.5104,0;-4.6264,6.5104,0;3.366,6.3764,0;5.5,4.8764,0;2.5,9.8764,0;0,5.0104,0;1.5,4.8764,0;-6.3764,5.5104,0;-6.3764,7.5104,0;8,5.7425,0;7,4.7425,0;7,6.7425,0;0,3.0104,0;-.866,6.5104,0;3.366,7.3764,0;4.5,4.8764,0;2.5,10.8764,0;3.5,4.8764,0;3.366,8.3764,0;-6.3764,6.5104,0;0,4.0104,0;2.5,4.8764,0;7,5.7425,0;-.866,5.5104,0;3.366,9.3764,0;2.5,5.8764,0;1,4.0104,0;6,5.7425,0;4.232,5.8764,0;6,4.0104,0;1.634,9.3764,0;.866,5.5104,0;1,5.7425,0;2.5,11.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8629,5.2103,0;-2.8629,7.8105,0;-4.3674,5.2092,0;-4.3674,7.8116,0;-5.8764,5.5104,0;-6.8764,5.5104,0;-6.3764,5.0104,0;-6.8764,7.5104,0;-5.8764,7.5104,0;-6.3764,8.0104,0;8,6.2425,0;8,5.2425,0;8.5,5.7425,0;7.5,4.7425,0;6.5,4.7425,0;7,4.2425,0;6.5,6.7425,0;7.5,6.7425,0;7,7.2425,0;-.5,3.0104,0;.5,3.0104,0;-.366,6.5104,0;-.866,7.0104,0;2.866,7.3764,0;3.866,7.3764,0;4.5,4.3764,0;4.5,5.3764,0;2,10.8764,0;3,10.8764,0;3.5,4.3764,0;3.5,5.3764,0;2.866,8.3764,0;3.866,8.3764,0;-6.8764,6.5104,0;-.5,4.0104,0;2.5,4.3764,0;-1.299,5.2604,0;3.799,9.6264,0;2.067,6.1264,0;1.25,3.5774,0;5.75,6.1755,0;
Duplicates	CHEMBL5194987
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194987.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194987.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194987.sdf