CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196988 (2539836)

Formula C₂₅H₂₇N₃O₅

MW 449.51

InChIKey PMBFHRFBVLAAAI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.4603

PSA 90.85

MR 123.222

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.32328

PM7_Total_Energy_ev -5468.58644

PM7_Electronic_Energy_ev -48554.09144

PM7_Dipole_Debye 2.60148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.462

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 451.17

PM7_COSMO_Volue_cubic_ang 548.85

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 8.462

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -4.637

PM7_Electronigativity_ev 4.637

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 2.8106887581699347

OPENEYE_Name ~{N}-[3-(4-methoxyphenoxy)propyl]-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]-~{N}-methyl-pyrimidine-5-carboxamide

SMILES c1cc(ccc1C(=O)Cc2ncc(cn2)C(=O)N(C)CCCOc3ccc(cc3)OC)OC

Canonical_SMILES COc1ccc(cc1)OCCCN(C(=O)c1cnc(nc1)CC(=O)c1ccc(cc1)OC)C

InChI 1/C25H27N3O5/c1-28(13-4-14-33-22-11-9-21(32-3)10-12-22)25(30)19-16-26-24(27-17-19)15-23(29)18-5-7-20(31-2)8-6-18/h5-12,16-17H,4,13-15H2,1-3H3

InChI_3D 1S/C25H27N3O5/c1-28(13-4-14-33-22-11-9-21(32-3)10-12-22)25(30)19-16-26-24(27-17-19)15-23(29)18-5-7-20(31-2)8-6-18/h5-12,16-17H,4,13-15H2,1-3H3

AuxInfo 1/0/N:19,20,21,23,1,2,3,4,5,6,7,8,24,25,22,9,10,11,12,13,14,15,17,16,18,26,27,28,29,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)(16,17)(26,27)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d9s10;s3d4;s5d6;s7d8;;s11;s12;;;;s16s17;;s23;s23;s9d16;d10s16;s18s19s24;d17;d18;s13s20;s14s21;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:4.3285,.4976,0;5.2004,1.9976,0;5.1976,-.0075,0;6.0694,1.4925,0;-4.3224,-4.5189,0;-6.0574,-4.5213,0;-4.3238,-3.5137,0;-6.0588,-3.5161,0;0,1.0051,0;.8674,-.4976,0;4.3343,1.4976,0;;6.0725,.4874,0;-5.1892,-5.0176,0;-5.192,-3.0072,0;1.7348,1.0051,0;3.4697,2.0001,0;-.8653,-.5012,0;-1.7334,.9976,0;6.9341,-1.0151,0;-4.3211,-6.5164,0;2.6023,1.5026,0;-3.4627,-1.0048,0;-2.5974,-.5036,0;-4.328,-1.506,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;3.4726,3.0001,0;-.864,-1.5012,0;6.937,-.0151,0;-5.1878,-6.0176,0;-5.1934,-2.0072,0;3.8944,.2495,0;5.2011,2.4976,0;5.1947,-.5075,0;6.5024,1.7425,0;-3.8894,-4.7689,0;-6.4897,-4.7725,0;-3.8904,-3.2644,0;-6.4929,-3.268,0;-.4337,1.2538,0;.8674,-.9976,0;-1.2334,.9983,0;-2.2334,.9969,0;-1.7341,1.4976,0;6.4341,-1.0137,0;7.4341,-1.0166,0;6.9327,-1.5151,0;-4.0717,-6.083,0;-4.5705,-6.9497,0;-3.8878,-6.7658,0;2.3535,1.9363,0;2.851,1.0689,0;-3.7133,-.5721,0;-3.2121,-1.4375,0;-2.3468,-.9363,0;-2.848,-.0709,0;-4.5786,-1.0733,0;-4.0775,-1.9387,0;

Duplicates CHEMBL5196988

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196988.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196988.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196988.sdf

Formula	C₂₅H₂₇N₃O₅
MW	449.51
InChIKey	PMBFHRFBVLAAAI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.4603
PSA	90.85
MR	123.222
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.32328
PM7_Total_Energy_ev	-5468.58644
PM7_Electronic_Energy_ev	-48554.09144
PM7_Dipole_Debye	2.60148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.462
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	451.17
PM7_COSMO_Volue_cubic_ang	548.85
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	8.462
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-4.637
PM7_Electronigativity_ev	4.637
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	2.8106887581699347
OPENEYE_Name	~{N}-[3-(4-methoxyphenoxy)propyl]-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]-~{N}-methyl-pyrimidine-5-carboxamide
SMILES	c1cc(ccc1C(=O)Cc2ncc(cn2)C(=O)N(C)CCCOc3ccc(cc3)OC)OC
Canonical_SMILES	COc1ccc(cc1)OCCCN(C(=O)c1cnc(nc1)CC(=O)c1ccc(cc1)OC)C
InChI	1/C25H27N3O5/c1-28(13-4-14-33-22-11-9-21(32-3)10-12-22)25(30)19-16-26-24(27-17-19)15-23(29)18-5-7-20(31-2)8-6-18/h5-12,16-17H,4,13-15H2,1-3H3
InChI_3D	1S/C25H27N3O5/c1-28(13-4-14-33-22-11-9-21(32-3)10-12-22)25(30)19-16-26-24(27-17-19)15-23(29)18-5-7-20(31-2)8-6-18/h5-12,16-17H,4,13-15H2,1-3H3
AuxInfo	1/0/N:19,20,21,23,1,2,3,4,5,6,7,8,24,25,22,9,10,11,12,13,14,15,17,16,18,26,27,28,29,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)(16,17)(26,27)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d9s10;s3d4;s5d6;s7d8;;s11;s12;;;;s16s17;;s23;s23;s9d16;d10s16;s18s19s24;d17;d18;s13s20;s14s21;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:4.3285,.4976,0;5.2004,1.9976,0;5.1976,-.0075,0;6.0694,1.4925,0;-4.3224,-4.5189,0;-6.0574,-4.5213,0;-4.3238,-3.5137,0;-6.0588,-3.5161,0;0,1.0051,0;.8674,-.4976,0;4.3343,1.4976,0;;6.0725,.4874,0;-5.1892,-5.0176,0;-5.192,-3.0072,0;1.7348,1.0051,0;3.4697,2.0001,0;-.8653,-.5012,0;-1.7334,.9976,0;6.9341,-1.0151,0;-4.3211,-6.5164,0;2.6023,1.5026,0;-3.4627,-1.0048,0;-2.5974,-.5036,0;-4.328,-1.506,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;3.4726,3.0001,0;-.864,-1.5012,0;6.937,-.0151,0;-5.1878,-6.0176,0;-5.1934,-2.0072,0;3.8944,.2495,0;5.2011,2.4976,0;5.1947,-.5075,0;6.5024,1.7425,0;-3.8894,-4.7689,0;-6.4897,-4.7725,0;-3.8904,-3.2644,0;-6.4929,-3.268,0;-.4337,1.2538,0;.8674,-.9976,0;-1.2334,.9983,0;-2.2334,.9969,0;-1.7341,1.4976,0;6.4341,-1.0137,0;7.4341,-1.0166,0;6.9327,-1.5151,0;-4.0717,-6.083,0;-4.5705,-6.9497,0;-3.8878,-6.7658,0;2.3535,1.9363,0;2.851,1.0689,0;-3.7133,-.5721,0;-3.2121,-1.4375,0;-2.3468,-.9363,0;-2.848,-.0709,0;-4.5786,-1.0733,0;-4.0775,-1.9387,0;
Duplicates	CHEMBL5196988
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196988.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196988.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196988.sdf