CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191154 (2533445)

Formula C₂₉H₂₈BrClN₄O₄

MW 611.92

InChIKey DIYGWKKMENWNOW-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

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 3.64

logP 4.0441

PSA 90.03

MR 160.927

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.47101

PM7_Total_Energy_ev -6355.1757

PM7_Electronic_Energy_ev -62614.72288

PM7_Dipole_Debye 7.11944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 524.01

PM7_COSMO_Volue_cubic_ang 680.13

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -4.866

PM7_Electronigativity_ev 4.866

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 2.7706477884390357

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

SMILES c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)Cl)C)NC(=O)CN3C(=O)CN(CC3)C(=O)c4cccc(c4)Br

Canonical_SMILES O=C(CN1CCN(CC1=O)C(=O)c1cccc(c1)Br)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1

InChI 1/C29H28BrClN4O4/c1-33(24-12-10-23(31)11-13-24)29(39)25(16-20-6-3-2-4-7-20)32-26(36)18-34-14-15-35(19-27(34)37)28(38)21-8-5-9-22(30)17-21/h2-13,17,25H,14-16,18-19H2,1H3,(H,32,36)/f/h32H

InChI_3D 1S/C29H28BrClN4O4/c1-33(24-12-10-23(31)11-13-24)29(39)25(16-20-6-3-2-4-7-20)32-26(36)18-34-14-15-35(19-27(34)37)28(38)21-8-5-9-22(30)17-21/h2-13,17,25H,14-16,18-19H2,1H3,(H,32,36)/t25-/m0/s1

AuxInfo 1/1/N:26,1,2,3,4,6,7,5,12,10,11,8,9,24,25,27,13,28,23,15,14,18,17,16,29,21,19,20,22,39,38,32,33,30,31,36,34,35,37/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;;s5d13;d6s7;s8d9;s10d11;d12s13;;s14;;;s19;;s24;;s15;s21;s22s27;s19s24s28;s20s23s25;s21s29;s16s22s26;d19;d20;d21;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;/rC:5.7438,-3.9976,0;5.2463,-4.8651,0;5.2463,-3.1301,0;3.2483,4.8914,0;2.3844,4.3876,0;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;4.1195,4.3901,0;3.2542,2.8863,0;2.3829,3.3876,0;3.7334,-3.9976,0;-.7666,-4.8636,0;-2.777,-4.8636,0;4.1269,3.385,0;;.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;4.9937,2.8862,0;6.2438,-3.9976,0;5.497,-5.2978,0;5.497,-2.6975,0;3.2468,5.3914,0;1.951,4.637,0;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;4.5514,4.642,0;3.2535,2.3863,0;-.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 CHEMBL5191154

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191154.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191154.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191154.sdf

Formula	C₂₉H₂₈BrClN₄O₄
MW	611.92
InChIKey	DIYGWKKMENWNOW-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
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	3.64
logP	4.0441
PSA	90.03
MR	160.927
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.47101
PM7_Total_Energy_ev	-6355.1757
PM7_Electronic_Energy_ev	-62614.72288
PM7_Dipole_Debye	7.11944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	524.01
PM7_COSMO_Volue_cubic_ang	680.13
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-4.866
PM7_Electronigativity_ev	4.866
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	2.7706477884390357
OPENEYE_Name	(2~{S})-2-[[2-[4-(3-bromobenzoyl)-2-oxo-piperazin-1-yl]acetyl]amino]-~{N}-(4-chlorophenyl)-~{N}-methyl-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)Cl)C)NC(=O)CN3C(=O)CN(CC3)C(=O)c4cccc(c4)Br
Canonical_SMILES	O=C(CN1CCN(CC1=O)C(=O)c1cccc(c1)Br)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1
InChI	1/C29H28BrClN4O4/c1-33(24-12-10-23(31)11-13-24)29(39)25(16-20-6-3-2-4-7-20)32-26(36)18-34-14-15-35(19-27(34)37)28(38)21-8-5-9-22(30)17-21/h2-13,17,25H,14-16,18-19H2,1H3,(H,32,36)/f/h32H
InChI_3D	1S/C29H28BrClN4O4/c1-33(24-12-10-23(31)11-13-24)29(39)25(16-20-6-3-2-4-7-20)32-26(36)18-34-14-15-35(19-27(34)37)28(38)21-8-5-9-22(30)17-21/h2-13,17,25H,14-16,18-19H2,1H3,(H,32,36)/t25-/m0/s1
AuxInfo	1/1/N:26,1,2,3,4,6,7,5,12,10,11,8,9,24,25,27,13,28,23,15,14,18,17,16,29,21,19,20,22,39,38,32,33,30,31,36,34,35,37/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;;s5d13;d6s7;s8d9;s10d11;d12s13;;s14;;;s19;;s24;;s15;s21;s22s27;s19s24s28;s20s23s25;s21s29;s16s22s26;d19;d20;d21;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;/rC:5.7438,-3.9976,0;5.2463,-4.8651,0;5.2463,-3.1301,0;3.2483,4.8914,0;2.3844,4.3876,0;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;4.1195,4.3901,0;3.2542,2.8863,0;2.3829,3.3876,0;3.7334,-3.9976,0;-.7666,-4.8636,0;-2.777,-4.8636,0;4.1269,3.385,0;;.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;4.9937,2.8862,0;6.2438,-3.9976,0;5.497,-5.2978,0;5.497,-2.6975,0;3.2468,5.3914,0;1.951,4.637,0;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;4.5514,4.642,0;3.2535,2.3863,0;-.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	CHEMBL5191154
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191154.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191154.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191154.sdf