CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197121_s0 (2539972)

Formula C₂₈H₂₆N₄O₃

MW 466.54

InChIKey YSZCEXUHPUXIMR-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.7526

PSA 88.33

MR 137.868

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.27233

PM7_Total_Energy_ev -5419.30825

PM7_Electronic_Energy_ev -44644.34624

PM7_Dipole_Debye 3.06434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 501.2

PM7_COSMO_Volue_cubic_ang 557.83

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -5.2545

PM7_Electronigativity_ev 5.2545

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 3.3839649773256526

OPENEYE_Name (3~{S})-5-oxo-1-(2-phenylethyl)-~{N}-[4-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]phenyl]pyrrolidine-3-carboxamide

SMILES c1ccc(cc1)CCN2C(=O)CC(C2)C(=O)Nc3ccc(cc3)c4nc(no4)c5ccc(cc5)C

Canonical_SMILES O=C([C@H]1CC(=O)N(C1)CCc1ccccc1)Nc1ccc(cc1)c1onc(n1)c1ccc(cc1)C

InChI 1/C28H26N4O3/c1-19-7-9-21(10-8-19)26-30-28(35-31-26)22-11-13-24(14-12-22)29-27(34)23-17-25(33)32(18-23)16-15-20-5-3-2-4-6-20/h2-14,23H,15-18H2,1H3,(H,29,34)/f/h29H

InChI_3D 1S/C28H26N4O3/c1-19-7-9-21(10-8-19)26-30-28(35-31-26)22-11-13-24(14-12-22)29-27(34)23-17-25(33)32(18-23)16-15-20-5-3-2-4-6-20/h2-14,23H,15-18H2,1H3,(H,29,34)/t23-/m0/s1

AuxInfo 1/1/N:26,1,2,3,8,9,10,11,4,5,6,7,12,13,27,28,23,24,16,17,14,15,25,18,21,19,22,20,32,29,30,31,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7;s10d11;d8s9;s12d13;s14;s15;;;s21;;s22s23s24;s16;s17;s27;s19d20;d19;s21s24s28;s18s22;d21;d22;s20s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s32;/rC:-11.2533,-3.3563,0;-10.2533,-3.3619,0;-11.7535,-2.4903,0;1.5812,-.7035,0;.1763,-1.7216,0;-3.0001,.5888,0;-2.4647,2.2391,0;-9.7483,-2.4927,0;-11.2485,-1.6211,0;2.171,-1.5174,0;.7662,-2.5356,0;-3.9563,.899,0;-3.4208,2.5493,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7665,-2.4376,0;-10.2434,-1.6179,0;-4.1714,1.8809,0;;-1.308,.9518,0;-9.1389,1.8918,0;-5.8655,1.5201,0;-8.3968,2.562,0;-7.7371,1.0802,0;-7.5301,2.0602,0;2.3533,-3.2473,0;-9.741,-.7533,0;-9.2386,.1114,0;-1.0015,0,0;.3118,.9518,0;-8.7363,.976,0;-5.1226,2.1895,0;-10.1167,2.1013,0;-5.6572,.542,0;-.5007,1.5426,0;-11.5045,-3.7886,0;-10.0051,-3.7959,0;-12.2535,-2.4897,0;1.7844,-.2467,0;-.3211,-1.7726,0;-2.8953,.0999,0;-2.0927,2.5733,0;-9.2483,-2.4956,0;-11.4986,-1.1882,0;2.6682,-1.4643,0;.5609,-2.9915,0;-4.3267,.5632,0;-3.5235,3.0387,0;-8.1028,2.9664,0;-8.7685,2.8963,0;-7.7372,.5802,0;-7.2398,1.0282,0;-7.3265,2.5169,0;2.7582,-2.9539,0;1.9485,-3.5407,0;2.6467,-3.6522,0;-9.3087,-1.0045,0;-10.1733,-.5021,0;-8.8063,-.1398,0;-9.671,.3626,0;-5.2268,2.6785,0;

Duplicates CHEMBL5197121_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197121_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197121_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197121_s0.sdf

Formula	C₂₈H₂₆N₄O₃
MW	466.54
InChIKey	YSZCEXUHPUXIMR-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.7526
PSA	88.33
MR	137.868
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.27233
PM7_Total_Energy_ev	-5419.30825
PM7_Electronic_Energy_ev	-44644.34624
PM7_Dipole_Debye	3.06434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	501.2
PM7_COSMO_Volue_cubic_ang	557.83
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-5.2545
PM7_Electronigativity_ev	5.2545
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	3.3839649773256526
OPENEYE_Name	(3~{S})-5-oxo-1-(2-phenylethyl)-~{N}-[4-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]phenyl]pyrrolidine-3-carboxamide
SMILES	c1ccc(cc1)CCN2C(=O)CC(C2)C(=O)Nc3ccc(cc3)c4nc(no4)c5ccc(cc5)C
Canonical_SMILES	O=C([C@H]1CC(=O)N(C1)CCc1ccccc1)Nc1ccc(cc1)c1onc(n1)c1ccc(cc1)C
InChI	1/C28H26N4O3/c1-19-7-9-21(10-8-19)26-30-28(35-31-26)22-11-13-24(14-12-22)29-27(34)23-17-25(33)32(18-23)16-15-20-5-3-2-4-6-20/h2-14,23H,15-18H2,1H3,(H,29,34)/f/h29H
InChI_3D	1S/C28H26N4O3/c1-19-7-9-21(10-8-19)26-30-28(35-31-26)22-11-13-24(14-12-22)29-27(34)23-17-25(33)32(18-23)16-15-20-5-3-2-4-6-20/h2-14,23H,15-18H2,1H3,(H,29,34)/t23-/m0/s1
AuxInfo	1/1/N:26,1,2,3,8,9,10,11,4,5,6,7,12,13,27,28,23,24,16,17,14,15,25,18,21,19,22,20,32,29,30,31,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7;s10d11;d8s9;s12d13;s14;s15;;;s21;;s22s23s24;s16;s17;s27;s19d20;d19;s21s24s28;s18s22;d21;d22;s20s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s32;/rC:-11.2533,-3.3563,0;-10.2533,-3.3619,0;-11.7535,-2.4903,0;1.5812,-.7035,0;.1763,-1.7216,0;-3.0001,.5888,0;-2.4647,2.2391,0;-9.7483,-2.4927,0;-11.2485,-1.6211,0;2.171,-1.5174,0;.7662,-2.5356,0;-3.9563,.899,0;-3.4208,2.5493,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7665,-2.4376,0;-10.2434,-1.6179,0;-4.1714,1.8809,0;;-1.308,.9518,0;-9.1389,1.8918,0;-5.8655,1.5201,0;-8.3968,2.562,0;-7.7371,1.0802,0;-7.5301,2.0602,0;2.3533,-3.2473,0;-9.741,-.7533,0;-9.2386,.1114,0;-1.0015,0,0;.3118,.9518,0;-8.7363,.976,0;-5.1226,2.1895,0;-10.1167,2.1013,0;-5.6572,.542,0;-.5007,1.5426,0;-11.5045,-3.7886,0;-10.0051,-3.7959,0;-12.2535,-2.4897,0;1.7844,-.2467,0;-.3211,-1.7726,0;-2.8953,.0999,0;-2.0927,2.5733,0;-9.2483,-2.4956,0;-11.4986,-1.1882,0;2.6682,-1.4643,0;.5609,-2.9915,0;-4.3267,.5632,0;-3.5235,3.0387,0;-8.1028,2.9664,0;-8.7685,2.8963,0;-7.7372,.5802,0;-7.2398,1.0282,0;-7.3265,2.5169,0;2.7582,-2.9539,0;1.9485,-3.5407,0;2.6467,-3.6522,0;-9.3087,-1.0045,0;-10.1733,-.5021,0;-8.8063,-.1398,0;-9.671,.3626,0;-5.2268,2.6785,0;
Duplicates	CHEMBL5197121_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197121_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197121_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197121_s0.sdf