CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193284 (2535768)

Formula C₃₁H₃₉ClF₃N₅O₅

MW 654.13

InChIKey AHWKOINZQAITAY-PVNUSBMMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 85

Rotat_Bonds 21

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 3.51

logP 4.9284

PSA 145.5

MR 162.459

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.78979

PM7_Total_Energy_ev -8409.16356

PM7_Electronic_Energy_ev -93099.06609

PM7_Dipole_Debye 5.96116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 510.77

PM7_COSMO_Volue_cubic_ang 784.9

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 8.757

PM7_Global_Hardness_ev 4.3785

PM7_Global_Softness_ev 0.2283887175973507

PM7_Chemical_Potential_ev -5.1585

PM7_Electronigativity_ev 5.1585

PM7_Back_Donation_Energy_ev -1.094625

PM7_Electrophilicity_ev 3.0387258478931143

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

SMILES c1ccc(cc1)CC(C(=O)NCc2cccc(c2)C(F)(F)F)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)NCc1cccc(c1)C(F)(F)F)Cc1ccccc1)CCC(=O)NC(C)(C)C

InChI 1/C31H39ClF3N5O5/c1-30(2,3)40-26(42)13-12-23(38-25(41)14-15-36-27(43)18-32)29(45)39-24(17-20-8-5-4-6-9-20)28(44)37-19-21-10-7-11-22(16-21)31(33,34)35/h4-11,16,23-24H,12-15,17-19H2,1-3H3,(H,36,43)(H,37,44)(H,38,41)(H,39,45)(H,40,42)/f/h36-40H

InChI_3D 1S/C31H39ClF3N5O5/c1-30(2,3)40-26(42)13-12-23(38-25(41)14-15-36-27(43)18-32)29(45)39-24(17-20-8-5-4-6-9-20)28(44)37-19-21-10-7-11-22(16-21)31(33,34)35/h4-11,16,23-24H,12-15,17-19H2,1-3H3,(H,36,43)(H,37,44)(H,38,41)(H,39,45)(H,40,42)/t23-,24-/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,26,24,23,27,9,21,25,22,10,11,12,29,28,13,14,15,16,17,31,30,45,42,43,44,33,32,34,35,36,37,38,39,40,41/E:(1,2,3)(5,6)(8,9)(33,34,35)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;;;;;s10;s11;s13;s14;s15;s24;s23;s16s21;s17s26;s12;s18s19s20;s16s22;s15s27;s13s29;s17s28;s14s31;d13;d14;d15;d16;d17;s30;s30;s30;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s32;s33;s34;s35;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4634,3.0066,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,3.5104,0;-4.3347,3.5079,0;-3.4693,5.0117,0;0,2.0104,0;-2.5981,4.5104,0;-4.342,4.513,0;3.366,6.3764,0;5.5,4.8764,0;2.5,9.8764,0;0,5.0104,0;1.5,4.8764,0;8,5.7425,0;7,4.7425,0;7,6.7425,0;0,3.0104,0;-1.7321,5.0104,0;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;0,4.0104,0;2.5,4.8764,0;-5.2088,5.0118,0;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;-5.7075,4.145,0;-4.7101,5.8785,0;-6.0755,5.5105,0;2.5,11.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4619,2.5066,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,3.261,0;-4.7666,3.256,0;-3.4686,5.5117,0;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;-1.4821,4.5774,0;-1.9821,5.4434,0;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;-.5,4.0104,0;2.5,4.3764,0;-.866,6.0104,0;3.799,9.6264,0;2.067,6.1264,0;1.25,3.5774,0;5.75,6.1755,0;

Duplicates CHEMBL5193284

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193284.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193284.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193284.sdf

Formula	C₃₁H₃₉ClF₃N₅O₅
MW	654.13
InChIKey	AHWKOINZQAITAY-PVNUSBMMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	85
Rotat_Bonds	21
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	3.51
logP	4.9284
PSA	145.5
MR	162.459
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.78979
PM7_Total_Energy_ev	-8409.16356
PM7_Electronic_Energy_ev	-93099.06609
PM7_Dipole_Debye	5.96116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	510.77
PM7_COSMO_Volue_cubic_ang	784.9
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	8.757
PM7_Global_Hardness_ev	4.3785
PM7_Global_Softness_ev	0.2283887175973507
PM7_Chemical_Potential_ev	-5.1585
PM7_Electronigativity_ev	5.1585
PM7_Back_Donation_Energy_ev	-1.094625
PM7_Electrophilicity_ev	3.0387258478931143
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-benzyl-2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-~{N}'-~{tert}-butyl-2-[3-[(2-chloroacetyl)amino]propanoylamino]pentanediamide
SMILES	c1ccc(cc1)CC(C(=O)NCc2cccc(c2)C(F)(F)F)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)NCc1cccc(c1)C(F)(F)F)Cc1ccccc1)CCC(=O)NC(C)(C)C
InChI	1/C31H39ClF3N5O5/c1-30(2,3)40-26(42)13-12-23(38-25(41)14-15-36-27(43)18-32)29(45)39-24(17-20-8-5-4-6-9-20)28(44)37-19-21-10-7-11-22(16-21)31(33,34)35/h4-11,16,23-24H,12-15,17-19H2,1-3H3,(H,36,43)(H,37,44)(H,38,41)(H,39,45)(H,40,42)/f/h36-40H
InChI_3D	1S/C31H39ClF3N5O5/c1-30(2,3)40-26(42)13-12-23(38-25(41)14-15-36-27(43)18-32)29(45)39-24(17-20-8-5-4-6-9-20)28(44)37-19-21-10-7-11-22(16-21)31(33,34)35/h4-11,16,23-24H,12-15,17-19H2,1-3H3,(H,36,43)(H,37,44)(H,38,41)(H,39,45)(H,40,42)/t23-,24-/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,26,24,23,27,9,21,25,22,10,11,12,29,28,13,14,15,16,17,31,30,45,42,43,44,33,32,34,35,36,37,38,39,40,41/E:(1,2,3)(5,6)(8,9)(33,34,35)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;;;;;s10;s11;s13;s14;s15;s24;s23;s16s21;s17s26;s12;s18s19s20;s16s22;s15s27;s13s29;s17s28;s14s31;d13;d14;d15;d16;d17;s30;s30;s30;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s32;s33;s34;s35;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4634,3.0066,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,3.5104,0;-4.3347,3.5079,0;-3.4693,5.0117,0;0,2.0104,0;-2.5981,4.5104,0;-4.342,4.513,0;3.366,6.3764,0;5.5,4.8764,0;2.5,9.8764,0;0,5.0104,0;1.5,4.8764,0;8,5.7425,0;7,4.7425,0;7,6.7425,0;0,3.0104,0;-1.7321,5.0104,0;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;0,4.0104,0;2.5,4.8764,0;-5.2088,5.0118,0;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;-5.7075,4.145,0;-4.7101,5.8785,0;-6.0755,5.5105,0;2.5,11.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4619,2.5066,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,3.261,0;-4.7666,3.256,0;-3.4686,5.5117,0;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;-1.4821,4.5774,0;-1.9821,5.4434,0;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;-.5,4.0104,0;2.5,4.3764,0;-.866,6.0104,0;3.799,9.6264,0;2.067,6.1264,0;1.25,3.5774,0;5.75,6.1755,0;
Duplicates	CHEMBL5193284
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193284.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193284.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193284.sdf