CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190766 (2533025)

Formula C₂₇H₃₄ClN₃O₃

MW 484.04

InChIKey WPLVLZLUWOAOTK-DXBWVGEPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.69

logP 6.3022

PSA 87.3

MR 138.82

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.92259

PM7_Total_Energy_ev -5487.89758

PM7_Electronic_Energy_ev -53055.6107

PM7_Dipole_Debye 5.59702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 500.85

PM7_COSMO_Volue_cubic_ang 617.24

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.66

PM7_Global_Hardness_ev 4.33

PM7_Global_Softness_ev 0.23094688221709006

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -1.0825

PM7_Electrophilicity_ev 2.6097593533487298

OPENEYE_Name (2~{S})-2-[(4-chloro-2-methyl-phenyl)carbamoylamino]-4-methyl-~{N}-[(~{E},1~{S})-4-oxo-1-(2-phenylethyl)pent-2-enyl]pentanamide

SMILES c1ccc(cc1)CCC(C=CC(=O)C)NC(=O)C(CC(C)C)NC(=O)Nc2ccc(cc2C)Cl

Canonical_SMILES CC(C[C@@H](C(=O)N[C@@H](CCc1ccccc1)/C=C/C(=O)C)NC(=O)Nc1ccc(cc1C)Cl)C

InChI 1/C27H34ClN3O3/c1-18(2)16-25(31-27(34)30-24-15-12-22(28)17-19(24)3)26(33)29-23(13-10-20(4)32)14-11-21-8-6-5-7-9-21/h5-10,12-13,15,17-18,23,25H,11,14,16H2,1-4H3,(H,29,33)(H2,30,31,34)/f/h29-31H

InChI_3D 1S/C27H34ClN3O3/c1-18(2)16-25(31-27(34)30-24-15-12-22(28)17-19(24)3)26(33)29-23(13-10-20(4)32)14-11-21-8-6-5-7-9-21/h5-10,12-13,15,17-18,23,25H,11,14,16H2,1-4H3,(H,29,33)(H2,30,31,34)/b13-10+/t23-,25+/m1/s1

AuxInfo 1/1/N:20,21,18,19,1,2,3,4,5,13,22,7,14,23,6,24,8,27,10,15,9,12,25,11,26,16,17,34,29,28,30,31,32,33/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;w13;s13;;;s10;s15;;;s9;s22;;s14s23;s16s24;s20s21s24;s11s17;s16s25;s17s26;d15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.9975,5.0118,0;5.5001,4.1413,0;7.0026,5.0088,0;0,2.0104,0;6.5,5.8793,0;5.5,5.8764,0;6.5052,4.1354,0;-1.5,4.1444,0;-1,5.0104,0;-2.5,4.1444,0;1.5,5.8764,0;4,6.7425,0;6.9988,6.7461,0;-3,3.2783,0;3.5,3.8764,0;2.5,2.8764,0;0,3.0104,0;0,4.0104,0;2.5,4.8764,0;0,5.0104,0;2.5,5.8764,0;2.5,3.8764,0;5,6.7425,0;1,5.0104,0;3.5,5.8764,0;-3,5.0104,0;1,6.7425,0;3.5,7.6085,0;7.0052,3.2693,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4975,5.0126,0;5.2488,3.709,0;7.5026,5.0103,0;-1.25,3.7114,0;-1.25,5.4434,0;7.4321,6.4967,0;6.5654,6.9955,0;7.2481,7.1795,0;-3.433,3.5283,0;-2.567,3.0283,0;-3.25,2.8453,0;3.5,4.3764,0;3.5,3.3764,0;4,3.8764,0;3,2.8764,0;2,2.8764,0;2.5,2.3764,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;3,4.8764,0;2,4.8764,0;0,5.5104,0;2.5,6.3764,0;2,3.8764,0;5.25,7.1755,0;1.25,4.5774,0;3.75,5.4434,0;

Duplicates CHEMBL5190766

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190766.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190766.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190766.sdf

Formula	C₂₇H₃₄ClN₃O₃
MW	484.04
InChIKey	WPLVLZLUWOAOTK-DXBWVGEPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.69
logP	6.3022
PSA	87.3
MR	138.82
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.92259
PM7_Total_Energy_ev	-5487.89758
PM7_Electronic_Energy_ev	-53055.6107
PM7_Dipole_Debye	5.59702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	500.85
PM7_COSMO_Volue_cubic_ang	617.24
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.66
PM7_Global_Hardness_ev	4.33
PM7_Global_Softness_ev	0.23094688221709006
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-1.0825
PM7_Electrophilicity_ev	2.6097593533487298
OPENEYE_Name	(2~{S})-2-[(4-chloro-2-methyl-phenyl)carbamoylamino]-4-methyl-~{N}-[(~{E},1~{S})-4-oxo-1-(2-phenylethyl)pent-2-enyl]pentanamide
SMILES	c1ccc(cc1)CCC(C=CC(=O)C)NC(=O)C(CC(C)C)NC(=O)Nc2ccc(cc2C)Cl
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@@H](CCc1ccccc1)/C=C/C(=O)C)NC(=O)Nc1ccc(cc1C)Cl)C
InChI	1/C27H34ClN3O3/c1-18(2)16-25(31-27(34)30-24-15-12-22(28)17-19(24)3)26(33)29-23(13-10-20(4)32)14-11-21-8-6-5-7-9-21/h5-10,12-13,15,17-18,23,25H,11,14,16H2,1-4H3,(H,29,33)(H2,30,31,34)/f/h29-31H
InChI_3D	1S/C27H34ClN3O3/c1-18(2)16-25(31-27(34)30-24-15-12-22(28)17-19(24)3)26(33)29-23(13-10-20(4)32)14-11-21-8-6-5-7-9-21/h5-10,12-13,15,17-18,23,25H,11,14,16H2,1-4H3,(H,29,33)(H2,30,31,34)/b13-10+/t23-,25+/m1/s1
AuxInfo	1/1/N:20,21,18,19,1,2,3,4,5,13,22,7,14,23,6,24,8,27,10,15,9,12,25,11,26,16,17,34,29,28,30,31,32,33/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;w13;s13;;;s10;s15;;;s9;s22;;s14s23;s16s24;s20s21s24;s11s17;s16s25;s17s26;d15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.9975,5.0118,0;5.5001,4.1413,0;7.0026,5.0088,0;0,2.0104,0;6.5,5.8793,0;5.5,5.8764,0;6.5052,4.1354,0;-1.5,4.1444,0;-1,5.0104,0;-2.5,4.1444,0;1.5,5.8764,0;4,6.7425,0;6.9988,6.7461,0;-3,3.2783,0;3.5,3.8764,0;2.5,2.8764,0;0,3.0104,0;0,4.0104,0;2.5,4.8764,0;0,5.0104,0;2.5,5.8764,0;2.5,3.8764,0;5,6.7425,0;1,5.0104,0;3.5,5.8764,0;-3,5.0104,0;1,6.7425,0;3.5,7.6085,0;7.0052,3.2693,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4975,5.0126,0;5.2488,3.709,0;7.5026,5.0103,0;-1.25,3.7114,0;-1.25,5.4434,0;7.4321,6.4967,0;6.5654,6.9955,0;7.2481,7.1795,0;-3.433,3.5283,0;-2.567,3.0283,0;-3.25,2.8453,0;3.5,4.3764,0;3.5,3.3764,0;4,3.8764,0;3,2.8764,0;2,2.8764,0;2.5,2.3764,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;3,4.8764,0;2,4.8764,0;0,5.5104,0;2.5,6.3764,0;2,3.8764,0;5.25,7.1755,0;1.25,4.5774,0;3.75,5.4434,0;
Duplicates	CHEMBL5190766
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190766.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190766.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190766.sdf