CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194548 (2537162)

Formula C₂₉H₃₀ClN₅O₄

MW 548.04

InChIKey XSNRSABVMKDZLN-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.07

logP 3.445

PSA 116.05

MR 157.632

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.39107

PM7_Total_Energy_ev -6346.21811

PM7_Electronic_Energy_ev -63656.6357

PM7_Dipole_Debye 9.58014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 508.5

PM7_COSMO_Volue_cubic_ang 662.48

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 2.729479253112033

OPENEYE_Name (2~{S})-2-[[2-[4-(3-aminobenzoyl)-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)N

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

InChI 1/C29H30ClN5O4/c1-33(24-12-10-22(30)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)21-8-5-9-23(31)17-21/h2-13,17,25H,14-16,18-19,31H2,1H3,(H,32,36)/f/h32H

InChI_3D 1S/C29H30ClN5O4/c1-33(24-12-10-22(30)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)21-8-5-9-23(31)17-21/h2-13,17,25H,14-16,18-19,31H2,1H3,(H,32,36)/t25-/m0/s1

AuxInfo 1/1/N:26,1,2,3,4,6,7,5,8,11,12,9,10,24,25,27,13,28,23,15,14,18,17,16,29,21,19,20,22,39,32,33,34,30,31,37,35,36,38/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;d9;s10;;s5d13;d6s7;s9d10;d8s13;s11d12;;s14;;;s19;;s24;;s15;s21;s22s27;s19s24s28;s20s23s25;s17;s21s29;s16s22s26;d19;d20;d21;d22;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;s32;s33;/rC:-4.009,-3.9976,0;-3.5115,-4.8651,0;-3.5115,-3.1301,0;3.2483,4.8914,0;2.3844,4.3876,0;-2.5063,-4.8651,0;-2.5063,-3.1301,0;4.1195,4.3901,0;-.3737,-6.3763,0;1.1289,-7.2438,0;-.8763,-7.2468,0;.6263,-8.1143,0;3.2542,2.8863,0;2.3829,3.3876,0;-1.9986,-3.9976,0;.6264,-6.3792,0;4.1269,3.385,0;-.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;.8674,-.4976,0;.8674,1.5126,0;4.9937,2.8862,0;.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;-3.7622,-5.2977,0;-3.7622,-2.6975,0;3.2468,5.3914,0;1.951,4.637,0;-2.2576,-5.2988,0;-2.2576,-2.6964,0;4.5514,4.642,0;-.623,-5.9429,0;1.6289,-7.243,0;-1.3763,-7.2453,0;.8776,-8.5466,0;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;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;5.4263,3.1368,0;4.9944,2.3862,0;-.4316,-2.7476,0;

Duplicates CHEMBL5194548

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194548.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194548.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194548.sdf

Formula	C₂₉H₃₀ClN₅O₄
MW	548.04
InChIKey	XSNRSABVMKDZLN-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.07
logP	3.445
PSA	116.05
MR	157.632
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.39107
PM7_Total_Energy_ev	-6346.21811
PM7_Electronic_Energy_ev	-63656.6357
PM7_Dipole_Debye	9.58014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	508.5
PM7_COSMO_Volue_cubic_ang	662.48
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	2.729479253112033
OPENEYE_Name	(2~{S})-2-[[2-[4-(3-aminobenzoyl)-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)N
Canonical_SMILES	O=C(CN1CCN(CC1=O)C(=O)c1cccc(c1)N)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1
InChI	1/C29H30ClN5O4/c1-33(24-12-10-22(30)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)21-8-5-9-23(31)17-21/h2-13,17,25H,14-16,18-19,31H2,1H3,(H,32,36)/f/h32H
InChI_3D	1S/C29H30ClN5O4/c1-33(24-12-10-22(30)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)21-8-5-9-23(31)17-21/h2-13,17,25H,14-16,18-19,31H2,1H3,(H,32,36)/t25-/m0/s1
AuxInfo	1/1/N:26,1,2,3,4,6,7,5,8,11,12,9,10,24,25,27,13,28,23,15,14,18,17,16,29,21,19,20,22,39,32,33,34,30,31,37,35,36,38/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;d9;s10;;s5d13;d6s7;s9d10;d8s13;s11d12;;s14;;;s19;;s24;;s15;s21;s22s27;s19s24s28;s20s23s25;s17;s21s29;s16s22s26;d19;d20;d21;d22;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;s32;s33;/rC:-4.009,-3.9976,0;-3.5115,-4.8651,0;-3.5115,-3.1301,0;3.2483,4.8914,0;2.3844,4.3876,0;-2.5063,-4.8651,0;-2.5063,-3.1301,0;4.1195,4.3901,0;-.3737,-6.3763,0;1.1289,-7.2438,0;-.8763,-7.2468,0;.6263,-8.1143,0;3.2542,2.8863,0;2.3829,3.3876,0;-1.9986,-3.9976,0;.6264,-6.3792,0;4.1269,3.385,0;-.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;.8674,-.4976,0;.8674,1.5126,0;4.9937,2.8862,0;.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;-3.7622,-5.2977,0;-3.7622,-2.6975,0;3.2468,5.3914,0;1.951,4.637,0;-2.2576,-5.2988,0;-2.2576,-2.6964,0;4.5514,4.642,0;-.623,-5.9429,0;1.6289,-7.243,0;-1.3763,-7.2453,0;.8776,-8.5466,0;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;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;5.4263,3.1368,0;4.9944,2.3862,0;-.4316,-2.7476,0;
Duplicates	CHEMBL5194548
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194548.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194548.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194548.sdf