CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185843_p0 (2527647)

Formula C₂₆H₂₈N₄O₃

MW 444.53

InChIKey ORAHSLZARVMGAX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.6338

PSA 84.42

MR 129.421

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.02164

PM7_Total_Energy_ev -5201.20873

PM7_Electronic_Energy_ev -42886.03669

PM7_Dipole_Debye 3.56172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev -0.997

PM7_COSMO_Area_square_ang 482.4

PM7_COSMO_Volue_cubic_ang 543.27

PM7_Electron_Affinity_ev 0.997

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.955

PM7_Electronigativity_ev 4.955

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 3.1015696058615463

OPENEYE_Name ~{N}-(1-benzyl-4-piperidyl)-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]pyrimidine-5-carboxamide

SMILES c1ccc(cc1)CN2CCC(CC2)NC(=O)c3cnc(nc3)CC(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)C(=O)Cc1ncc(cn1)C(=O)NC1CCN(CC1)Cc1ccccc1

InChI 1/C26H28N4O3/c1-33-23-9-7-20(8-10-23)24(31)15-25-27-16-21(17-28-25)26(32)29-22-11-13-30(14-12-22)18-19-5-3-2-4-6-19/h2-10,16-17,22H,11-15,18H2,1H3,(H,29,32)/f/h29H

InChI_3D 1S/C26H28N4O3/c1-33-23-9-7-20(8-10-23)24(31)15-25-27-16-21(17-28-25)26(32)29-22-11-13-30(14-12-22)18-19-5-3-2-4-6-19/h2-10,16-17,22H,11-15,18H2,1H3,(H,29,32)

AuxInfo 1/1/N:24,1,2,3,6,7,4,5,8,9,19,20,21,22,26,10,11,25,14,12,13,23,15,17,16,18,27,28,30,29,31,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(27,28)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11;d6s7;s8d9;;s12;s13;;;s19;s20;s19s20;;s14;s16s17;s10d16;d11s16;s21s22s25;s18s23;d17;d18;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s30;/rC:-4.4352,-8.0368,0;-3.4499,-7.8656,0;-5.0805,-7.2729,0;4.3285,.4976,0;5.2004,1.9976,0;-3.1065,-6.9209,0;-4.7371,-6.3282,0;5.1976,-.0075,0;6.0694,1.4925,0;0,1.0051,0;.8674,-.4976,0;4.3343,1.4976,0;;-3.7484,-6.1474,0;6.0725,.4874,0;1.7348,1.0051,0;3.4697,2.0001,0;-.8653,-.5012,0;-3.3636,-2.5495,0;-1.7329,-3.1422,0;-3.707,-3.4942,0;-2.0763,-4.0869,0;-2.3783,-2.3783,0;6.9341,-1.0151,0;-3.4067,-5.2076,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;-3.0651,-4.2677,0;-.864,-1.5012,0;3.4726,3.0001,0;-1.732,-.0024,0;6.937,-.0151,0;-4.606,-8.5068,0;-3.1289,-8.249,0;-5.5728,-7.3607,0;3.8944,.2495,0;5.2011,2.4976,0;-2.6139,-6.8353,0;-5.0598,-5.9463,0;5.1947,-.5075,0;6.5024,1.7425,0;-.4337,1.2538,0;.8674,-.9976,0;-3.3628,-2.0495,0;-3.8559,-2.4624,0;-1.2996,-3.3916,0;-1.4124,-2.7584,0;-4.1396,-3.2435,0;-4.0297,-3.8761,0;-2.0742,-4.5869,0;-1.5837,-4.1726,0;-2.549,-1.9083,0;6.4341,-1.0137,0;7.4341,-1.0166,0;6.9327,-1.5151,0;-2.9368,-5.3784,0;-3.8766,-5.0368,0;2.3535,1.9363,0;2.851,1.0689,0;-.4306,-1.7506,0;

Duplicates CHEMBL5185843_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185843_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185843_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185843_p0.sdf

Formula	C₂₆H₂₈N₄O₃
MW	444.53
InChIKey	ORAHSLZARVMGAX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.6338
PSA	84.42
MR	129.421
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.02164
PM7_Total_Energy_ev	-5201.20873
PM7_Electronic_Energy_ev	-42886.03669
PM7_Dipole_Debye	3.56172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	-0.997
PM7_COSMO_Area_square_ang	482.4
PM7_COSMO_Volue_cubic_ang	543.27
PM7_Electron_Affinity_ev	0.997
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.955
PM7_Electronigativity_ev	4.955
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	3.1015696058615463
OPENEYE_Name	~{N}-(1-benzyl-4-piperidyl)-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]pyrimidine-5-carboxamide
SMILES	c1ccc(cc1)CN2CCC(CC2)NC(=O)c3cnc(nc3)CC(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)Cc1ncc(cn1)C(=O)NC1CCN(CC1)Cc1ccccc1
InChI	1/C26H28N4O3/c1-33-23-9-7-20(8-10-23)24(31)15-25-27-16-21(17-28-25)26(32)29-22-11-13-30(14-12-22)18-19-5-3-2-4-6-19/h2-10,16-17,22H,11-15,18H2,1H3,(H,29,32)/f/h29H
InChI_3D	1S/C26H28N4O3/c1-33-23-9-7-20(8-10-23)24(31)15-25-27-16-21(17-28-25)26(32)29-22-11-13-30(14-12-22)18-19-5-3-2-4-6-19/h2-10,16-17,22H,11-15,18H2,1H3,(H,29,32)
AuxInfo	1/1/N:24,1,2,3,6,7,4,5,8,9,19,20,21,22,26,10,11,25,14,12,13,23,15,17,16,18,27,28,30,29,31,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(27,28)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11;d6s7;s8d9;;s12;s13;;;s19;s20;s19s20;;s14;s16s17;s10d16;d11s16;s21s22s25;s18s23;d17;d18;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s30;/rC:-4.4352,-8.0368,0;-3.4499,-7.8656,0;-5.0805,-7.2729,0;4.3285,.4976,0;5.2004,1.9976,0;-3.1065,-6.9209,0;-4.7371,-6.3282,0;5.1976,-.0075,0;6.0694,1.4925,0;0,1.0051,0;.8674,-.4976,0;4.3343,1.4976,0;;-3.7484,-6.1474,0;6.0725,.4874,0;1.7348,1.0051,0;3.4697,2.0001,0;-.8653,-.5012,0;-3.3636,-2.5495,0;-1.7329,-3.1422,0;-3.707,-3.4942,0;-2.0763,-4.0869,0;-2.3783,-2.3783,0;6.9341,-1.0151,0;-3.4067,-5.2076,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;-3.0651,-4.2677,0;-.864,-1.5012,0;3.4726,3.0001,0;-1.732,-.0024,0;6.937,-.0151,0;-4.606,-8.5068,0;-3.1289,-8.249,0;-5.5728,-7.3607,0;3.8944,.2495,0;5.2011,2.4976,0;-2.6139,-6.8353,0;-5.0598,-5.9463,0;5.1947,-.5075,0;6.5024,1.7425,0;-.4337,1.2538,0;.8674,-.9976,0;-3.3628,-2.0495,0;-3.8559,-2.4624,0;-1.2996,-3.3916,0;-1.4124,-2.7584,0;-4.1396,-3.2435,0;-4.0297,-3.8761,0;-2.0742,-4.5869,0;-1.5837,-4.1726,0;-2.549,-1.9083,0;6.4341,-1.0137,0;7.4341,-1.0166,0;6.9327,-1.5151,0;-2.9368,-5.3784,0;-3.8766,-5.0368,0;2.3535,1.9363,0;2.851,1.0689,0;-.4306,-1.7506,0;
Duplicates	CHEMBL5185843_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185843_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185843_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185843_p0.sdf