CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101752 (1887)

Formula C₂₅H₂₉N₃O₅

MW 451.52

InChIKey MCGMEEHYMPKNAM-OWVQZIOCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.8732

PSA 115.81

MR 128.559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.65724

PM7_Total_Energy_ev -5498.52063

PM7_Electronic_Energy_ev -48168.80673

PM7_Dipole_Debye 5.54559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 463.93

PM7_COSMO_Volue_cubic_ang 540.93

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 2.814457516339869

OPENEYE_Name (4~{R})-5-(4-benzoyl-1-piperidyl)-4-(m-tolylcarbamoylamino)-5-oxo-pentanoic acid

SMILES c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(CCC(=O)O)NC(=O)Nc3cccc(c3)C

Canonical_SMILES OC(=O)CC[C@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)NC(=O)Nc1cccc(c1)C

InChI 1/C25H29N3O5/c1-17-6-5-9-20(16-17)26-25(33)27-21(10-11-22(29)30)24(32)28-14-12-19(13-15-28)23(31)18-7-3-2-4-8-18/h2-9,16,19,21H,10-15H2,1H3,(H,29,30)(H2,26,27,33)/f/h26-27,29H

InChI_3D 1S/C25H29N3O5/c1-17-6-5-9-20(16-17)26-25(33)27-21(10-11-22(29)30)24(32)28-14-12-19(13-15-28)23(31)18-7-3-2-4-8-18/h2-9,16,19,21H,10-15H2,1H3,(H,29,30)(H2,26,27,33)/t21-/m1/s1

AuxInfo 1/1/N:22,1,2,3,4,7,5,6,8,24,23,17,18,19,20,9,11,10,21,12,25,15,13,14,16,27,28,26,31,33,29,30,32/E:(3,4)(7,8)(12,13)(14,15)(29,30)/F:22,1,2,3,4,7,5,6,8,24,23,17,18,19,20,9,11,10,21,12,25,15,13,14,16,27,28,26,33,31,29,30,32/E:(3,4)(7,8)(12,13)(14,15)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;;;;;;s17;s18;s13s17s18;s11;s15;s23;s14s24;s14s19s20;s12s16;s16s25;d13;d14;d15;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s27;s28;s33;/rC:.0912,-4.1695,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-3.6469,6.11,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-4.1444,5.2425,0;-2.6417,6.11,0;-2.6417,4.375,0;.7807,-2.281,0;-3.6469,4.375,0;-2.134,5.2425,0;1.1236,-1.3417,0;0,3.0104,0;3.4641,5.0104,0;-.634,4.3764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1481,3.5097,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;0,2.0104,0;-1.134,5.2425,0;.366,4.3764,0;2.1086,-1.169,0;-.866,3.5104,0;4.3301,4.5104,0;-1.134,3.5104,0;3.4641,6.0104,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-3.8975,6.5426,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-4.6444,5.2425,0;-2.393,6.5437,0;-2.393,3.9412,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-4.5808,3.7603,0;-3.7155,3.259,0;-4.3988,3.077,0;2.8481,4.0774,0;2.3481,4.9434,0;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;-.884,5.6755,0;.616,4.8094,0;3.8971,6.2604,0;

Duplicates CHEMBL101752

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101752.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101752.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101752.sdf

Formula	C₂₅H₂₉N₃O₅
MW	451.52
InChIKey	MCGMEEHYMPKNAM-OWVQZIOCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.8732
PSA	115.81
MR	128.559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.65724
PM7_Total_Energy_ev	-5498.52063
PM7_Electronic_Energy_ev	-48168.80673
PM7_Dipole_Debye	5.54559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	463.93
PM7_COSMO_Volue_cubic_ang	540.93
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	2.814457516339869
OPENEYE_Name	(4~{R})-5-(4-benzoyl-1-piperidyl)-4-(m-tolylcarbamoylamino)-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C(CCC(=O)O)NC(=O)Nc3cccc(c3)C
Canonical_SMILES	OC(=O)CC[C@H](C(=O)N1CC[C@H](CC1)C(=O)c1ccccc1)NC(=O)Nc1cccc(c1)C
InChI	1/C25H29N3O5/c1-17-6-5-9-20(16-17)26-25(33)27-21(10-11-22(29)30)24(32)28-14-12-19(13-15-28)23(31)18-7-3-2-4-8-18/h2-9,16,19,21H,10-15H2,1H3,(H,29,30)(H2,26,27,33)/f/h26-27,29H
InChI_3D	1S/C25H29N3O5/c1-17-6-5-9-20(16-17)26-25(33)27-21(10-11-22(29)30)24(32)28-14-12-19(13-15-28)23(31)18-7-3-2-4-8-18/h2-9,16,19,21H,10-15H2,1H3,(H,29,30)(H2,26,27,33)/t21-/m1/s1
AuxInfo	1/1/N:22,1,2,3,4,7,5,6,8,24,23,17,18,19,20,9,11,10,21,12,25,15,13,14,16,27,28,26,31,33,29,30,32/E:(3,4)(7,8)(12,13)(14,15)(29,30)/F:22,1,2,3,4,7,5,6,8,24,23,17,18,19,20,9,11,10,21,12,25,15,13,14,16,27,28,26,33,31,29,30,32/E:(3,4)(7,8)(12,13)(14,15)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;;;;;;s17;s18;s13s17s18;s11;s15;s23;s14s24;s14s19s20;s12s16;s16s25;d13;d14;d15;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s27;s28;s33;/rC:.0912,-4.1695,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-3.6469,6.11,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-4.1444,5.2425,0;-2.6417,6.11,0;-2.6417,4.375,0;.7807,-2.281,0;-3.6469,4.375,0;-2.134,5.2425,0;1.1236,-1.3417,0;0,3.0104,0;3.4641,5.0104,0;-.634,4.3764,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1481,3.5097,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;0,2.0104,0;-1.134,5.2425,0;.366,4.3764,0;2.1086,-1.169,0;-.866,3.5104,0;4.3301,4.5104,0;-1.134,3.5104,0;3.4641,6.0104,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-3.8975,6.5426,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-4.6444,5.2425,0;-2.393,6.5437,0;-2.393,3.9412,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-4.5808,3.7603,0;-3.7155,3.259,0;-4.3988,3.077,0;2.8481,4.0774,0;2.3481,4.9434,0;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;-.884,5.6755,0;.616,4.8094,0;3.8971,6.2604,0;
Duplicates	CHEMBL101752
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101752.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101752.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101752.sdf