CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185843_p7 (2527648)

Formula C₂₆H₂₉N₄O₃

MW 445.54

InChIKey ORAHSLZARVMGAX-ORQSMDLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

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 3.34

logP 3.848

PSA 85.62

MR 130.383

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.00249

PM7_Total_Energy_ev -5208.58064

PM7_Electronic_Energy_ev -43451.14402

PM7_Dipole_Debye 24.33541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.631

PM7_LUMO_Energy_ev -3.962

PM7_COSMO_Area_square_ang 483.3

PM7_COSMO_Volue_cubic_ang 547.95

PM7_Electron_Affinity_ev 3.962

PM7_Ionization_Energy_ev 10.631

PM7_Energy_Gap_ev 6.669

PM7_Global_Hardness_ev 3.3345

PM7_Global_Softness_ev 0.299895036737142

PM7_Chemical_Potential_ev -7.2965

PM7_Electronigativity_ev 7.2965

PM7_Back_Donation_Energy_ev -0.833625

PM7_Electrophilicity_ev 7.983042772529615

OPENEYE_Name ~{N}-(1-benzylpiperidin-1-ium-4-yl)-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]pyrimidine-5-carboxamide

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3cnc(nc3)CC(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)C(=O)Cc1ncc(cn1)C(=O)N[C@@H]1CC[N@H+](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)/p+1/fC26H29N4O3/h29-30H/q+1

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)/p+1

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:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-7.1914,-6.6415,0;-6.3276,-7.1454,0;-7.1928,-5.6415,0;4.3285,.4976,0;5.2004,1.9976,0;-5.4563,-6.6442,0;-6.3215,-5.1403,0;5.1976,-.0075,0;6.0694,1.4925,0;0,1.0051,0;.8674,-.4976,0;4.3343,1.4976,0;;-5.4488,-5.639,0;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;-4.582,-5.1404,0;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;-7.6248,-6.8909,0;-6.3291,-7.6454,0;-7.6258,-5.3915,0;3.8944,.2495,0;5.2011,2.4976,0;-5.0244,-6.8961,0;-6.3222,-4.6403,0;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;-4.3327,-5.5738,0;-4.8313,-4.707,0;2.3535,1.9363,0;2.851,1.0689,0;-.4306,-1.7506,0;-2.893,-4.7372,0;

Duplicates CHEMBL5185843_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185843_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185843_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185843_p7.sdf

Formula	C₂₆H₂₉N₄O₃
MW	445.54
InChIKey	ORAHSLZARVMGAX-ORQSMDLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
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	3.34
logP	3.848
PSA	85.62
MR	130.383
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.00249
PM7_Total_Energy_ev	-5208.58064
PM7_Electronic_Energy_ev	-43451.14402
PM7_Dipole_Debye	24.33541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.631
PM7_LUMO_Energy_ev	-3.962
PM7_COSMO_Area_square_ang	483.3
PM7_COSMO_Volue_cubic_ang	547.95
PM7_Electron_Affinity_ev	3.962
PM7_Ionization_Energy_ev	10.631
PM7_Energy_Gap_ev	6.669
PM7_Global_Hardness_ev	3.3345
PM7_Global_Softness_ev	0.299895036737142
PM7_Chemical_Potential_ev	-7.2965
PM7_Electronigativity_ev	7.2965
PM7_Back_Donation_Energy_ev	-0.833625
PM7_Electrophilicity_ev	7.983042772529615
OPENEYE_Name	~{N}-(1-benzylpiperidin-1-ium-4-yl)-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]pyrimidine-5-carboxamide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3cnc(nc3)CC(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)Cc1ncc(cn1)C(=O)N[C@@H]1CC[N@H+](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)/p+1/fC26H29N4O3/h29-30H/q+1
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)/p+1
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:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-7.1914,-6.6415,0;-6.3276,-7.1454,0;-7.1928,-5.6415,0;4.3285,.4976,0;5.2004,1.9976,0;-5.4563,-6.6442,0;-6.3215,-5.1403,0;5.1976,-.0075,0;6.0694,1.4925,0;0,1.0051,0;.8674,-.4976,0;4.3343,1.4976,0;;-5.4488,-5.639,0;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;-4.582,-5.1404,0;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;-7.6248,-6.8909,0;-6.3291,-7.6454,0;-7.6258,-5.3915,0;3.8944,.2495,0;5.2011,2.4976,0;-5.0244,-6.8961,0;-6.3222,-4.6403,0;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;-4.3327,-5.5738,0;-4.8313,-4.707,0;2.3535,1.9363,0;2.851,1.0689,0;-.4306,-1.7506,0;-2.893,-4.7372,0;
Duplicates	CHEMBL5185843_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185843_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185843_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185843_p7.sdf