CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198034 (2540939)

Formula C₂₉H₂₉ClN₄O₄

MW 533.03

InChIKey MKMUGMXBHDCJCK-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.84

logP 3.2816

PSA 90.03

MR 153.227

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.43226

PM7_Total_Energy_ev -6146.26624

PM7_Electronic_Energy_ev -58831.41148

PM7_Dipole_Debye 6.34656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 532.2

PM7_COSMO_Volue_cubic_ang 635.68

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.668642976781795

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

SMILES c1ccc(cc1)C(=O)N2CC(=O)N(CC2)CC(=O)NC(C(=O)N(c3ccc(cc3)Cl)C)Cc4ccccc4

Canonical_SMILES O=C(CN1CCN(CC1=O)C(=O)c1ccccc1)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1

InChI 1/C29H29ClN4O4/c1-32(24-14-12-23(30)13-15-24)29(38)25(18-21-8-4-2-5-9-21)31-26(35)19-33-16-17-34(20-27(33)36)28(37)22-10-6-3-7-11-22/h2-15,25H,16-20H2,1H3,(H,31,35)/f/h31H

InChI_3D 1S/C29H29ClN4O4/c1-32(24-14-12-23(30)13-15-24)29(38)25(18-21-8-4-2-5-9-21)31-26(35)19-33-16-17-34(20-27(33)36)28(37)22-10-6-3-7-11-22/h2-15,25H,16-20H2,1H3,(H,31,35)/t25-/m0/s1

AuxInfo 1/1/N:26,2,1,5,6,3,4,9,10,7,8,13,14,11,12,24,25,27,28,23,16,15,18,17,29,21,19,20,22,38,32,33,30,31,36,34,35,37/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;s15;;;s19;;s24;;s16;s21;s22s27;s19s24s28;s20s23s25;s21s29;s17s22s26;d19;d20;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;/rC:4.124,4.3928,0;5.7438,-3.9976,0;4.1269,3.3928,0;3.2594,4.8953,0;5.2463,-4.8651,0;5.2463,-3.1301,0;3.2564,2.8902,0;2.3889,4.3927,0;4.2411,-4.8651,0;4.2411,-3.1301,0;-1.2641,-3.9961,0;-1.2641,-5.7311,0;-2.2693,-3.9961,0;-2.2693,-5.7311,0;2.3829,3.3876,0;3.7334,-3.9976,0;-.7666,-4.8636,0;-2.777,-4.8636,0;;.8674,2.5126,0;.8674,-2.4976,0;.7334,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.7334,-5.7297,0;2.7334,-3.9976,0;.8674,-1.4976,0;1.7334,-3.9976,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.9976,0;.2334,-4.8636,0;-.8653,-.5012,0;.0014,3.0126,0;.0014,-2.9976,0;.2334,-3.1316,0;-3.777,-4.8636,0;4.557,4.6428,0;6.2438,-3.9976,0;4.5603,3.1434,0;3.2601,5.3953,0;5.497,-5.2978,0;5.497,-2.6975,0;3.2579,2.3902,0;1.9566,4.644,0;3.9924,-5.2988,0;3.9924,-2.6964,0;-1.0134,-3.5635,0;-1.0134,-6.1638,0;-2.518,-3.5624,0;-2.518,-6.1649,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;.3004,-5.9797,0;1.1664,-5.4797,0;.9834,-6.1627,0;2.7334,-4.4976,0;2.7334,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.7334,-4.4976,0;2.1664,-2.7476,0;

Duplicates CHEMBL5198034

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198034.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198034.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198034.sdf

Formula	C₂₉H₂₉ClN₄O₄
MW	533.03
InChIKey	MKMUGMXBHDCJCK-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.84
logP	3.2816
PSA	90.03
MR	153.227
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.43226
PM7_Total_Energy_ev	-6146.26624
PM7_Electronic_Energy_ev	-58831.41148
PM7_Dipole_Debye	6.34656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	532.2
PM7_COSMO_Volue_cubic_ang	635.68
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.668642976781795
OPENEYE_Name	(2~{S})-2-[[2-(4-benzoyl-2-oxo-piperazin-1-yl)acetyl]amino]-~{N}-(4-chlorophenyl)-~{N}-methyl-3-phenyl-propanamide
SMILES	c1ccc(cc1)C(=O)N2CC(=O)N(CC2)CC(=O)NC(C(=O)N(c3ccc(cc3)Cl)C)Cc4ccccc4
Canonical_SMILES	O=C(CN1CCN(CC1=O)C(=O)c1ccccc1)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1
InChI	1/C29H29ClN4O4/c1-32(24-14-12-23(30)13-15-24)29(38)25(18-21-8-4-2-5-9-21)31-26(35)19-33-16-17-34(20-27(33)36)28(37)22-10-6-3-7-11-22/h2-15,25H,16-20H2,1H3,(H,31,35)/f/h31H
InChI_3D	1S/C29H29ClN4O4/c1-32(24-14-12-23(30)13-15-24)29(38)25(18-21-8-4-2-5-9-21)31-26(35)19-33-16-17-34(20-27(33)36)28(37)22-10-6-3-7-11-22/h2-15,25H,16-20H2,1H3,(H,31,35)/t25-/m0/s1
AuxInfo	1/1/N:26,2,1,5,6,3,4,9,10,7,8,13,14,11,12,24,25,27,28,23,16,15,18,17,29,21,19,20,22,38,32,33,30,31,36,34,35,37/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;s15;;;s19;;s24;;s16;s21;s22s27;s19s24s28;s20s23s25;s21s29;s17s22s26;d19;d20;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;/rC:4.124,4.3928,0;5.7438,-3.9976,0;4.1269,3.3928,0;3.2594,4.8953,0;5.2463,-4.8651,0;5.2463,-3.1301,0;3.2564,2.8902,0;2.3889,4.3927,0;4.2411,-4.8651,0;4.2411,-3.1301,0;-1.2641,-3.9961,0;-1.2641,-5.7311,0;-2.2693,-3.9961,0;-2.2693,-5.7311,0;2.3829,3.3876,0;3.7334,-3.9976,0;-.7666,-4.8636,0;-2.777,-4.8636,0;;.8674,2.5126,0;.8674,-2.4976,0;.7334,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.7334,-5.7297,0;2.7334,-3.9976,0;.8674,-1.4976,0;1.7334,-3.9976,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.9976,0;.2334,-4.8636,0;-.8653,-.5012,0;.0014,3.0126,0;.0014,-2.9976,0;.2334,-3.1316,0;-3.777,-4.8636,0;4.557,4.6428,0;6.2438,-3.9976,0;4.5603,3.1434,0;3.2601,5.3953,0;5.497,-5.2978,0;5.497,-2.6975,0;3.2579,2.3902,0;1.9566,4.644,0;3.9924,-5.2988,0;3.9924,-2.6964,0;-1.0134,-3.5635,0;-1.0134,-6.1638,0;-2.518,-3.5624,0;-2.518,-6.1649,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;.3004,-5.9797,0;1.1664,-5.4797,0;.9834,-6.1627,0;2.7334,-4.4976,0;2.7334,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.7334,-4.4976,0;2.1664,-2.7476,0;
Duplicates	CHEMBL5198034
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198034.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198034.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198034.sdf