CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198899 (2541850)

Formula C₃₀H₂₈ClN₅O₄

MW 558.04

InChIKey LXPGOXPUZPRGOQ-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.61

logP 3.15328

PSA 113.82

MR 157.942

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.62258

PM7_Total_Energy_ev -6441.15095

PM7_Electronic_Energy_ev -65755.9913

PM7_Dipole_Debye 8.61508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 489.71

PM7_COSMO_Volue_cubic_ang 689.68

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 3.135521626718579

OPENEYE_Name (2~{S})-~{N}-(4-chlorophenyl)-2-[[2-[4-(2-cyanobenzoyl)-2-oxo-piperazin-1-yl]acetyl]amino]-~{N}-methyl-3-phenyl-propanamide

SMILES C(#N)c1ccccc1C(=O)N2CC(=O)N(CC2)CC(=O)NC(C(=O)N(c3ccc(cc3)Cl)C)Cc4ccccc4

Canonical_SMILES N#Cc1ccccc1C(=O)N1CCN(C(=O)C1)CC(=O)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1

InChI 1/C30H28ClN5O4/c1-34(24-13-11-23(31)12-14-24)30(40)26(17-21-7-3-2-4-8-21)33-27(37)19-35-15-16-36(20-28(35)38)29(39)25-10-6-5-9-22(25)18-32/h2-14,26H,15-17,19-20H2,1H3,(H,33,37)/f/h33H

InChI_3D 1S/C30H28ClN5O4/c1-34(24-13-11-23(31)12-14-24)30(40)26(17-21-7-3-2-4-8-21)33-27(37)19-35-15-16-36(20-28(35)38)29(39)25-10-6-5-9-22(25)18-32/h2-14,26H,15-17,19-20H2,1H3,(H,33,37)/t26-/m0/s1

AuxInfo 1/1/N:27,2,5,6,3,4,9,10,7,8,13,14,11,12,25,26,28,1,29,24,17,15,19,18,16,30,22,20,21,23,40,31,34,35,32,33,38,36,37,39/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;s3;s4;s5;d6;;;d11;s12;s1d7;d8s15;d9s10;s11d12;s13d14;;s16;;;s20;;s25;;s17;s22;s23s28;t1;s20s25s29;s21s24s26;s22s30;s18s23s27;d20;d21;d22;d23;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s34;/rC:1.5243,4.8953,0;-4.009,-3.9976,0;4.124,4.3928,0;4.1269,3.3928,0;-3.5115,-4.8651,0;-3.5115,-3.1301,0;3.2594,4.8953,0;3.2564,2.8902,0;-2.5063,-4.8651,0;-2.5063,-3.1301,0;-.3737,-6.3763,0;1.1289,-7.2438,0;-.8763,-7.2468,0;.6263,-8.1143,0;2.3889,4.3927,0;2.3829,3.3876,0;-1.9986,-3.9976,0;.6264,-6.3792,0;-.3788,-8.1202,0;;.8674,2.5126,0;.8674,-2.4976,0;1.0014,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.5014,-4.8636,0;-.9986,-3.9976,0;.8674,-1.4976,0;.0014,-3.9976,0;.6598,5.3978,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-2.9976,0;1.5014,-4.8636,0;-.8653,-.5012,0;.0014,3.0126,0;1.7334,-2.9976,0;1.5014,-3.1316,0;-.8788,-8.9863,0;-4.509,-3.9976,0;4.557,4.6428,0;4.5603,3.1434,0;-3.7622,-5.2977,0;-3.7622,-2.6975,0;3.2601,5.3953,0;3.2579,2.3902,0;-2.2576,-5.2988,0;-2.2576,-2.6964,0;-.623,-5.9429,0;1.6289,-7.243,0;-1.3763,-7.2453,0;.8776,-8.5466,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;2.5014,-5.3636,0;2.5014,-4.3636,0;3.0014,-4.8636,0;-.9986,-4.4976,0;-.9986,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.0014,-4.4976,0;-.4316,-2.7476,0;

Duplicates CHEMBL5198899

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198899.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198899.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198899.sdf

Formula	C₃₀H₂₈ClN₅O₄
MW	558.04
InChIKey	LXPGOXPUZPRGOQ-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.61
logP	3.15328
PSA	113.82
MR	157.942
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.62258
PM7_Total_Energy_ev	-6441.15095
PM7_Electronic_Energy_ev	-65755.9913
PM7_Dipole_Debye	8.61508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	489.71
PM7_COSMO_Volue_cubic_ang	689.68
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	3.135521626718579
OPENEYE_Name	(2~{S})-~{N}-(4-chlorophenyl)-2-[[2-[4-(2-cyanobenzoyl)-2-oxo-piperazin-1-yl]acetyl]amino]-~{N}-methyl-3-phenyl-propanamide
SMILES	C(#N)c1ccccc1C(=O)N2CC(=O)N(CC2)CC(=O)NC(C(=O)N(c3ccc(cc3)Cl)C)Cc4ccccc4
Canonical_SMILES	N#Cc1ccccc1C(=O)N1CCN(C(=O)C1)CC(=O)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1
InChI	1/C30H28ClN5O4/c1-34(24-13-11-23(31)12-14-24)30(40)26(17-21-7-3-2-4-8-21)33-27(37)19-35-15-16-36(20-28(35)38)29(39)25-10-6-5-9-22(25)18-32/h2-14,26H,15-17,19-20H2,1H3,(H,33,37)/f/h33H
InChI_3D	1S/C30H28ClN5O4/c1-34(24-13-11-23(31)12-14-24)30(40)26(17-21-7-3-2-4-8-21)33-27(37)19-35-15-16-36(20-28(35)38)29(39)25-10-6-5-9-22(25)18-32/h2-14,26H,15-17,19-20H2,1H3,(H,33,37)/t26-/m0/s1
AuxInfo	1/1/N:27,2,5,6,3,4,9,10,7,8,13,14,11,12,25,26,28,1,29,24,17,15,19,18,16,30,22,20,21,23,40,31,34,35,32,33,38,36,37,39/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;s3;s4;s5;d6;;;d11;s12;s1d7;d8s15;d9s10;s11d12;s13d14;;s16;;;s20;;s25;;s17;s22;s23s28;t1;s20s25s29;s21s24s26;s22s30;s18s23s27;d20;d21;d22;d23;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s34;/rC:1.5243,4.8953,0;-4.009,-3.9976,0;4.124,4.3928,0;4.1269,3.3928,0;-3.5115,-4.8651,0;-3.5115,-3.1301,0;3.2594,4.8953,0;3.2564,2.8902,0;-2.5063,-4.8651,0;-2.5063,-3.1301,0;-.3737,-6.3763,0;1.1289,-7.2438,0;-.8763,-7.2468,0;.6263,-8.1143,0;2.3889,4.3927,0;2.3829,3.3876,0;-1.9986,-3.9976,0;.6264,-6.3792,0;-.3788,-8.1202,0;;.8674,2.5126,0;.8674,-2.4976,0;1.0014,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.5014,-4.8636,0;-.9986,-3.9976,0;.8674,-1.4976,0;.0014,-3.9976,0;.6598,5.3978,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-2.9976,0;1.5014,-4.8636,0;-.8653,-.5012,0;.0014,3.0126,0;1.7334,-2.9976,0;1.5014,-3.1316,0;-.8788,-8.9863,0;-4.509,-3.9976,0;4.557,4.6428,0;4.5603,3.1434,0;-3.7622,-5.2977,0;-3.7622,-2.6975,0;3.2601,5.3953,0;3.2579,2.3902,0;-2.2576,-5.2988,0;-2.2576,-2.6964,0;-.623,-5.9429,0;1.6289,-7.243,0;-1.3763,-7.2453,0;.8776,-8.5466,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;2.5014,-5.3636,0;2.5014,-4.3636,0;3.0014,-4.8636,0;-.9986,-4.4976,0;-.9986,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.0014,-4.4976,0;-.4316,-2.7476,0;
Duplicates	CHEMBL5198899
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198899.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198899.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198899.sdf