CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186051 (2527876)

Formula C₂₅H₂₇N₃O₅

MW 449.51

InChIKey ZCCKPXAWGIUKEJ-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 -109.15646

PM7_Total_Energy_ev -5468.73709

PM7_Electronic_Energy_ev -48664.09345

PM7_Dipole_Debye 6.78701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 448.59

PM7_COSMO_Volue_cubic_ang 551.1

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 2.921304704729233

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

SMILES c1cc(cc(c1)OCCCN(C(=O)c2cnc(nc2)CC(=O)c3ccc(cc3)OC)C)OC

Canonical_SMILES COc1ccc(cc1)C(=O)Cc1ncc(cn1)C(=O)N(CCCOc1cccc(c1)OC)C

InChI 1/C25H27N3O5/c1-28(12-5-13-33-22-7-4-6-21(14-22)32-3)25(30)19-16-26-24(27-17-19)15-23(29)18-8-10-20(31-2)11-9-18/h4,6-11,14,16-17H,5,12-13,15H2,1-3H3

InChI_3D 1S/C25H27N3O5/c1-28(12-5-13-33-22-7-4-6-21(14-22)32-3)25(30)19-16-26-24(27-17-19)15-23(29)18-8-10-20(31-2)11-9-18/h4,6-11,14,16-17H,5,12-13,15H2,1-3H3

AuxInfo 1/0/N:19,20,21,1,23,4,5,2,3,6,7,24,25,8,22,9,10,11,12,13,14,15,17,16,18,26,27,28,29,30,31,32,33/E:(8,9)(10,11)(16,17)(26,27)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;;s2d3;d9s10;s6d7;s4d8;d5s8;;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:-3.4543,-6.0177,0;4.3285,.4976,0;5.2004,1.9976,0;-4.3211,-6.5164,0;-3.4557,-5.0125,0;5.1976,-.0075,0;6.0694,1.4925,0;-5.1907,-5.0149,0;0,1.0051,0;.8674,-.4976,0;4.3343,1.4976,0;;6.0725,.4874,0;-5.1893,-6.0201,0;-4.3239,-4.506,0;1.7348,1.0051,0;3.4697,2.0001,0;-.8653,-.5012,0;.0028,-2,0;6.9341,-1.0151,0;-6.9214,-6.025,0;2.6023,1.5026,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;-3.46,-3.0048,0;.8674,1.5126,0;1.7348,0,0;-.864,-1.5012,0;3.4726,3.0001,0;-1.732,-.0024,0;6.937,-.0151,0;-6.0539,-6.5225,0;-4.3253,-3.506,0;-3.0213,-6.2677,0;3.8944,.2495,0;5.2011,2.4976,0;-4.3204,-7.0164,0;-3.0223,-4.7632,0;5.1947,-.5075,0;6.5024,1.7425,0;-5.6248,-4.7668,0;-.4337,1.2538,0;.8674,-.9976,0;.2522,-1.5666,0;-.2466,-2.4334,0;.4361,-2.2494,0;6.4341,-1.0137,0;7.4341,-1.0166,0;6.9327,-1.5151,0;-6.6726,-5.5913,0;-7.1701,-6.4587,0;-7.3551,-5.7762,0;2.3535,1.9363,0;2.851,1.0689,0;-2.344,-2.9363,0;-2.8452,-2.0709,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-3.2094,-3.4375,0;-3.7105,-2.5721,0;

Duplicates CHEMBL5186051

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186051.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186051.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186051.sdf

Formula	C₂₅H₂₇N₃O₅
MW	449.51
InChIKey	ZCCKPXAWGIUKEJ-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	-109.15646
PM7_Total_Energy_ev	-5468.73709
PM7_Electronic_Energy_ev	-48664.09345
PM7_Dipole_Debye	6.78701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	448.59
PM7_COSMO_Volue_cubic_ang	551.1
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	2.921304704729233
OPENEYE_Name	~{N}-[3-(3-methoxyphenoxy)propyl]-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]-~{N}-methyl-pyrimidine-5-carboxamide
SMILES	c1cc(cc(c1)OCCCN(C(=O)c2cnc(nc2)CC(=O)c3ccc(cc3)OC)C)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)Cc1ncc(cn1)C(=O)N(CCCOc1cccc(c1)OC)C
InChI	1/C25H27N3O5/c1-28(12-5-13-33-22-7-4-6-21(14-22)32-3)25(30)19-16-26-24(27-17-19)15-23(29)18-8-10-20(31-2)11-9-18/h4,6-11,14,16-17H,5,12-13,15H2,1-3H3
InChI_3D	1S/C25H27N3O5/c1-28(12-5-13-33-22-7-4-6-21(14-22)32-3)25(30)19-16-26-24(27-17-19)15-23(29)18-8-10-20(31-2)11-9-18/h4,6-11,14,16-17H,5,12-13,15H2,1-3H3
AuxInfo	1/0/N:19,20,21,1,23,4,5,2,3,6,7,24,25,8,22,9,10,11,12,13,14,15,17,16,18,26,27,28,29,30,31,32,33/E:(8,9)(10,11)(16,17)(26,27)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;;s2d3;d9s10;s6d7;s4d8;d5s8;;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:-3.4543,-6.0177,0;4.3285,.4976,0;5.2004,1.9976,0;-4.3211,-6.5164,0;-3.4557,-5.0125,0;5.1976,-.0075,0;6.0694,1.4925,0;-5.1907,-5.0149,0;0,1.0051,0;.8674,-.4976,0;4.3343,1.4976,0;;6.0725,.4874,0;-5.1893,-6.0201,0;-4.3239,-4.506,0;1.7348,1.0051,0;3.4697,2.0001,0;-.8653,-.5012,0;.0028,-2,0;6.9341,-1.0151,0;-6.9214,-6.025,0;2.6023,1.5026,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;-3.46,-3.0048,0;.8674,1.5126,0;1.7348,0,0;-.864,-1.5012,0;3.4726,3.0001,0;-1.732,-.0024,0;6.937,-.0151,0;-6.0539,-6.5225,0;-4.3253,-3.506,0;-3.0213,-6.2677,0;3.8944,.2495,0;5.2011,2.4976,0;-4.3204,-7.0164,0;-3.0223,-4.7632,0;5.1947,-.5075,0;6.5024,1.7425,0;-5.6248,-4.7668,0;-.4337,1.2538,0;.8674,-.9976,0;.2522,-1.5666,0;-.2466,-2.4334,0;.4361,-2.2494,0;6.4341,-1.0137,0;7.4341,-1.0166,0;6.9327,-1.5151,0;-6.6726,-5.5913,0;-7.1701,-6.4587,0;-7.3551,-5.7762,0;2.3535,1.9363,0;2.851,1.0689,0;-2.344,-2.9363,0;-2.8452,-2.0709,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-3.2094,-3.4375,0;-3.7105,-2.5721,0;
Duplicates	CHEMBL5186051
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186051.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186051.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186051.sdf