CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188562 (2530546)

Formula C₃₁H₃₉ClF₃N₅O₆

MW 670.13

InChIKey XURXHVYEUGEYSW-PVNUSBMMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 86

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 4.01

logP 4.8082

PSA 154.73

MR 164.14

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -427.31956

PM7_Total_Energy_ev -8704.16461

PM7_Electronic_Energy_ev -88241.44188

PM7_Dipole_Debye 5.7977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 604.76

PM7_COSMO_Volue_cubic_ang 791.7

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 8.854

PM7_Global_Hardness_ev 4.427

PM7_Global_Softness_ev 0.225886604924328

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -1.10675

PM7_Electrophilicity_ev 2.817938220013553

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

SMILES c1ccc(cc1)CC(C(=O)NCc2ccc(cc2)OC(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)NCc1ccc(cc1)OC(F)(F)F)Cc1ccccc1)CCC(=O)NC(C)(C)C

InChI 1/C31H39ClF3N5O6/c1-30(2,3)40-26(42)14-13-23(38-25(41)15-16-36-27(43)18-32)29(45)39-24(17-20-7-5-4-6-8-20)28(44)37-19-21-9-11-22(12-10-21)46-31(33,34)35/h4-12,23-24H,13-19H2,1-3H3,(H,36,43)(H,37,44)(H,38,41)(H,39,45)(H,40,42)/f/h36-40H

InChI_3D 1S/C31H39ClF3N5O6/c1-30(2,3)40-26(42)14-13-23(38-25(41)15-16-36-27(43)18-32)29(45)39-24(17-20-7-5-4-6-8-20)28(44)37-19-21-9-11-22(12-10-21)46-31(33,34)35/h4-12,23-24H,13-19H2,1-3H3,(H,36,43)(H,37,44)(H,38,41)(H,39,45)(H,40,42)/t23-,24-/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,26,24,23,27,21,25,22,10,11,12,29,28,13,14,15,16,17,30,31,46,43,44,45,33,32,34,35,36,37,38,39,40,41,42/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(33,34,35)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;s10;s11;s13;s14;s15;s24;s23;s16s21;s17s26;s18s19s20;;s16s22;s15s27;s13s29;s17s28;s14s30;d13;d14;d15;d16;d17;s12s31;s31;s31;s31;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;-.8675,1.5027,0;.8675,1.5027,0;-3.4627,5.0129,0;-2.5952,3.5104,0;-4.3332,4.5103,0;-3.4657,3.0078,0;0,2.0104,0;-2.5981,4.5104,0;-4.3391,3.5052,0;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;7,5.7425,0;-6.7207,3.1302,0;-.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;-5.8547,2.6302,0;-6.2207,3.9962,0;-7.2207,2.2642,0;-7.5867,3.6302,0;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;-3.4619,5.5129,0;-2.1618,3.261,0;-4.7655,4.7616,0;-3.4642,2.5078,0;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 CHEMBL5188562

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188562.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188562.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188562.sdf

Formula	C₃₁H₃₉ClF₃N₅O₆
MW	670.13
InChIKey	XURXHVYEUGEYSW-PVNUSBMMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	86
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	4.01
logP	4.8082
PSA	154.73
MR	164.14
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-427.31956
PM7_Total_Energy_ev	-8704.16461
PM7_Electronic_Energy_ev	-88241.44188
PM7_Dipole_Debye	5.7977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	604.76
PM7_COSMO_Volue_cubic_ang	791.7
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	8.854
PM7_Global_Hardness_ev	4.427
PM7_Global_Softness_ev	0.225886604924328
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-1.10675
PM7_Electrophilicity_ev	2.817938220013553
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-benzyl-2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]-~{N}'-~{tert}-butyl-2-[3-[(2-chloroacetyl)amino]propanoylamino]pentanediamide
SMILES	c1ccc(cc1)CC(C(=O)NCc2ccc(cc2)OC(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)NCc1ccc(cc1)OC(F)(F)F)Cc1ccccc1)CCC(=O)NC(C)(C)C
InChI	1/C31H39ClF3N5O6/c1-30(2,3)40-26(42)14-13-23(38-25(41)15-16-36-27(43)18-32)29(45)39-24(17-20-7-5-4-6-8-20)28(44)37-19-21-9-11-22(12-10-21)46-31(33,34)35/h4-12,23-24H,13-19H2,1-3H3,(H,36,43)(H,37,44)(H,38,41)(H,39,45)(H,40,42)/f/h36-40H
InChI_3D	1S/C31H39ClF3N5O6/c1-30(2,3)40-26(42)14-13-23(38-25(41)15-16-36-27(43)18-32)29(45)39-24(17-20-7-5-4-6-8-20)28(44)37-19-21-9-11-22(12-10-21)46-31(33,34)35/h4-12,23-24H,13-19H2,1-3H3,(H,36,43)(H,37,44)(H,38,41)(H,39,45)(H,40,42)/t23-,24-/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,26,24,23,27,21,25,22,10,11,12,29,28,13,14,15,16,17,30,31,46,43,44,45,33,32,34,35,36,37,38,39,40,41,42/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(33,34,35)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;s10;s11;s13;s14;s15;s24;s23;s16s21;s17s26;s18s19s20;;s16s22;s15s27;s13s29;s17s28;s14s30;d13;d14;d15;d16;d17;s12s31;s31;s31;s31;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;-.8675,1.5027,0;.8675,1.5027,0;-3.4627,5.0129,0;-2.5952,3.5104,0;-4.3332,4.5103,0;-3.4657,3.0078,0;0,2.0104,0;-2.5981,4.5104,0;-4.3391,3.5052,0;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;7,5.7425,0;-6.7207,3.1302,0;-.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;-5.8547,2.6302,0;-6.2207,3.9962,0;-7.2207,2.2642,0;-7.5867,3.6302,0;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;-3.4619,5.5129,0;-2.1618,3.261,0;-4.7655,4.7616,0;-3.4642,2.5078,0;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	CHEMBL5188562
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188562.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188562.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188562.sdf