CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195879 (2538621)

Formula C₂₅H₂₈N₄O₃

MW 432.52

InChIKey CXBJLXHCMPTESY-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.709

PSA 93.09

MR 122.31

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.66699

PM7_Total_Energy_ev -5079.18495

PM7_Electronic_Energy_ev -47393.13968

PM7_Dipole_Debye 6.89252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.49

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 426.02

PM7_COSMO_Volue_cubic_ang 553.65

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 9.49

PM7_Energy_Gap_ev 8.746

PM7_Global_Hardness_ev 4.373

PM7_Global_Softness_ev 0.228675966155957

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -1.09325

PM7_Electrophilicity_ev 2.993790189801052

OPENEYE_Name (2~{R})-2-[[(2~{S})-2-(3-benzoylphenyl)propanoyl]amino]-3-imidazol-1-yl-~{N}-isopropyl-propanamide

SMILES c1ccc(cc1)C(=O)c2cccc(c2)C(C(=O)NC(C(=O)NC(C)C)Cn3ccnc3)C

Canonical_SMILES CC(NC(=O)[C@@H](Cn1cncc1)NC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C)C

InChI 1/C25H28N4O3/c1-17(2)27-25(32)22(15-29-13-12-26-16-29)28-24(31)18(3)20-10-7-11-21(14-20)23(30)19-8-5-4-6-9-19/h4-14,16-18,22H,15H2,1-3H3,(H,27,32)(H,28,31)/f/h27-28H

InChI_3D 1S/C25H28N4O3/c1-17(2)27-25(32)22(15-29-13-12-26-16-29)28-24(31)18(3)20-10-7-11-21(14-20)23(30)19-8-5-4-6-9-19/h4-14,16-18,22H,15H2,1-3H3,(H,27,32)(H,28,31)/t18-,22+/m0/s1

AuxInfo 1/1/N:20,21,19,1,2,3,4,5,6,8,7,10,11,9,22,12,25,23,13,15,14,24,16,17,18,26,29,28,27,30,31,32/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d10;;d5s6;s7d9;d8s9;s13s14;;;;;;;s15s17s19;s18s22;s20s21;s10d12;s11s12s22;s17s24;s18s25;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s28;s29;/rC:10.5197,5.1692,0;10.0223,4.3017,0;10.0222,6.0367,0;6.262,2.5679,0;9.0171,4.3016,0;9.017,6.0366,0;6.7582,3.4361,0;5.2568,2.5663,0;5.2542,4.3013,0;;-.3065,.9519,0;1.3131,.9519,0;8.5093,5.1691,0;6.2594,4.3029,0;4.7478,3.4331,0;6.7593,5.1689,0;1.9978,3.4289,0;-.5035,4.2911,0;2.9993,2.4304,0;-3.0048,5.1533,0;-2.0033,4.1548,0;.498,3.2926,0;2.9978,3.4304,0;.4965,4.2926,0;-2.0048,5.1548,0;1.0014,0,0;.5007,1.5426,0;1.4965,4.2941,0;-1.0048,5.1563,0;6.2593,6.0349,0;1.4991,2.5621,0;-1.0022,3.4243,0;11.0197,5.1693,0;10.273,3.8691,0;10.2727,6.4694,0;6.5133,2.1356,0;8.7684,3.8679,0;8.7682,6.4704,0;7.2582,3.4369,0;5.0088,2.1322,0;5.0048,4.7347,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;3.4993,2.4312,0;2.4993,2.4296,0;3.0001,1.9304,0;-3.0056,5.6533,0;-3.0041,4.6533,0;-3.5048,5.1525,0;-2.5033,4.154,0;-1.5033,4.1556,0;-2.0025,3.6548,0;-.002,3.2918,0;.998,3.2934,0;2.9971,3.9304,0;.4957,4.7926,0;-2.0056,5.6548,0;1.7458,4.7275,0;-.7555,5.5897,0;

Duplicates CHEMBL5195879

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195879.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195879.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195879.sdf

Formula	C₂₅H₂₈N₄O₃
MW	432.52
InChIKey	CXBJLXHCMPTESY-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.709
PSA	93.09
MR	122.31
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.66699
PM7_Total_Energy_ev	-5079.18495
PM7_Electronic_Energy_ev	-47393.13968
PM7_Dipole_Debye	6.89252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.49
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	426.02
PM7_COSMO_Volue_cubic_ang	553.65
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	9.49
PM7_Energy_Gap_ev	8.746
PM7_Global_Hardness_ev	4.373
PM7_Global_Softness_ev	0.228675966155957
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-1.09325
PM7_Electrophilicity_ev	2.993790189801052
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-(3-benzoylphenyl)propanoyl]amino]-3-imidazol-1-yl-~{N}-isopropyl-propanamide
SMILES	c1ccc(cc1)C(=O)c2cccc(c2)C(C(=O)NC(C(=O)NC(C)C)Cn3ccnc3)C
Canonical_SMILES	CC(NC(=O)[C@@H](Cn1cncc1)NC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C)C
InChI	1/C25H28N4O3/c1-17(2)27-25(32)22(15-29-13-12-26-16-29)28-24(31)18(3)20-10-7-11-21(14-20)23(30)19-8-5-4-6-9-19/h4-14,16-18,22H,15H2,1-3H3,(H,27,32)(H,28,31)/f/h27-28H
InChI_3D	1S/C25H28N4O3/c1-17(2)27-25(32)22(15-29-13-12-26-16-29)28-24(31)18(3)20-10-7-11-21(14-20)23(30)19-8-5-4-6-9-19/h4-14,16-18,22H,15H2,1-3H3,(H,27,32)(H,28,31)/t18-,22+/m0/s1
AuxInfo	1/1/N:20,21,19,1,2,3,4,5,6,8,7,10,11,9,22,12,25,23,13,15,14,24,16,17,18,26,29,28,27,30,31,32/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d10;;d5s6;s7d9;d8s9;s13s14;;;;;;;s15s17s19;s18s22;s20s21;s10d12;s11s12s22;s17s24;s18s25;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s28;s29;/rC:10.5197,5.1692,0;10.0223,4.3017,0;10.0222,6.0367,0;6.262,2.5679,0;9.0171,4.3016,0;9.017,6.0366,0;6.7582,3.4361,0;5.2568,2.5663,0;5.2542,4.3013,0;;-.3065,.9519,0;1.3131,.9519,0;8.5093,5.1691,0;6.2594,4.3029,0;4.7478,3.4331,0;6.7593,5.1689,0;1.9978,3.4289,0;-.5035,4.2911,0;2.9993,2.4304,0;-3.0048,5.1533,0;-2.0033,4.1548,0;.498,3.2926,0;2.9978,3.4304,0;.4965,4.2926,0;-2.0048,5.1548,0;1.0014,0,0;.5007,1.5426,0;1.4965,4.2941,0;-1.0048,5.1563,0;6.2593,6.0349,0;1.4991,2.5621,0;-1.0022,3.4243,0;11.0197,5.1693,0;10.273,3.8691,0;10.2727,6.4694,0;6.5133,2.1356,0;8.7684,3.8679,0;8.7682,6.4704,0;7.2582,3.4369,0;5.0088,2.1322,0;5.0048,4.7347,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;3.4993,2.4312,0;2.4993,2.4296,0;3.0001,1.9304,0;-3.0056,5.6533,0;-3.0041,4.6533,0;-3.5048,5.1525,0;-2.5033,4.154,0;-1.5033,4.1556,0;-2.0025,3.6548,0;-.002,3.2918,0;.998,3.2934,0;2.9971,3.9304,0;.4957,4.7926,0;-2.0056,5.6548,0;1.7458,4.7275,0;-.7555,5.5897,0;
Duplicates	CHEMBL5195879
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195879.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195879.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195879.sdf