CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189260 (2531319)

Formula C₂₆H₃₂N₄O₂

MW 432.56

InChIKey QBQVVWAFDMSKJI-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.7754

PSA 70.13

MR 133.186

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.77339

PM7_Total_Energy_ev -4961.77321

PM7_Electronic_Energy_ev -45102.98421

PM7_Dipole_Debye 4.88766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.253

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 463.86

PM7_COSMO_Volue_cubic_ang 549.9

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 8.253

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -4.1765

PM7_Electronigativity_ev 4.1765

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 2.139476542377039

OPENEYE_Name ~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-2,5-dimethyl-1-[3-(1-piperidyl)phenyl]pyrrole-3-carboxamide

SMILES c1cc(cc(c1)N2CCCCC2)n3c(cc(c3C)C(=O)NCc4c(cc([nH]c4=O)C)C)C

Canonical_SMILES O=C(c1cc(n(c1C)c1cccc(c1)N1CCCCC1)C)NCc1c(C)cc([nH]c1=O)C

InChI 1/C26H32N4O2/c1-17-13-18(2)28-26(32)24(17)16-27-25(31)23-14-19(3)30(20(23)4)22-10-8-9-21(15-22)29-11-6-5-7-12-29/h8-10,13-15H,5-7,11-12,16H2,1-4H3,(H,27,31)(H,28,32)/f/h27-28H

InChI_3D 1S/C26H32N4O2/c1-17-13-18(2)28-26(32)24(17)16-27-25(31)23-14-19(3)30(20(23)4)22-10-8-9-21(15-22)29-11-6-5-7-12-29/h8-10,13-15H,5-7,11-12,16H2,1-4H3,(H,27,31)(H,28,32)

AuxInfo 1/1/N:24,25,22,23,17,18,19,1,3,2,20,21,11,4,5,26,12,14,9,10,8,7,6,13,16,15,30,28,29,27,32,31/E:(6,7)(11,12)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d4;d6;;s11;d12;d11;s13;s6;;s17;s17;s18;s19;s9;s10;s12;s14;s13;s7s9s10;s14s15;s8s20s21;s16s26;d15;d16;s1;s2;s3;s4;s5;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;s30;/rC:8.4917,-1.4627,0;7.4963,-1.5587,0;8.9057,-.5467,0;4.4322,-1.5038,0;7.3247,.1679,0;4.3301,-.5075,0;6.9107,-.7481,0;8.3243,.2732,0;5.4103,-1.7117,0;5.2452,-.1004,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;9.5642,3.0164,0;8.5688,2.9204,0;10.1498,2.2058,0;8.1548,2.0044,0;9.7358,1.2898,0;5.8142,-2.6265,0;5.4544,.8775,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;5.9157,-.8484,0;0,2.0104,0;8.7362,1.1845,0;2.5981,-.505,0;1.735,2.0001,0;3.4663,.9937,0;8.7827,-1.8693,0;7.2903,-2.0143,0;9.4034,-.4987,0;4.0602,-1.8379,0;7.0319,.5732,0;-1.3001,.2469,0;10.0147,3.2335,0;9.4296,3.4979,0;8.6075,3.4189,0;8.0845,3.0445,0;10.563,1.9242,0;10.4985,2.5642,0;7.7424,2.2871,0;7.8041,1.6481,0;9.7001,.7911,0;10.2205,1.1671,0;5.3568,-2.8285,0;6.2716,-2.4246,0;6.0162,-3.0839,0;5.9433,.7729,0;4.9654,.9821,0;5.5589,1.3665,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.9834,.4289,0;1.4822,-.4364,0;0,2.5104,0;2.5974,-1.005,0;

Duplicates CHEMBL5189260

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189260.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189260.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189260.sdf

Formula	C₂₆H₃₂N₄O₂
MW	432.56
InChIKey	QBQVVWAFDMSKJI-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.7754
PSA	70.13
MR	133.186
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.77339
PM7_Total_Energy_ev	-4961.77321
PM7_Electronic_Energy_ev	-45102.98421
PM7_Dipole_Debye	4.88766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.253
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	463.86
PM7_COSMO_Volue_cubic_ang	549.9
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	8.253
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-4.1765
PM7_Electronigativity_ev	4.1765
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	2.139476542377039
OPENEYE_Name	~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-2,5-dimethyl-1-[3-(1-piperidyl)phenyl]pyrrole-3-carboxamide
SMILES	c1cc(cc(c1)N2CCCCC2)n3c(cc(c3C)C(=O)NCc4c(cc([nH]c4=O)C)C)C
Canonical_SMILES	O=C(c1cc(n(c1C)c1cccc(c1)N1CCCCC1)C)NCc1c(C)cc([nH]c1=O)C
InChI	1/C26H32N4O2/c1-17-13-18(2)28-26(32)24(17)16-27-25(31)23-14-19(3)30(20(23)4)22-10-8-9-21(15-22)29-11-6-5-7-12-29/h8-10,13-15H,5-7,11-12,16H2,1-4H3,(H,27,31)(H,28,32)/f/h27-28H
InChI_3D	1S/C26H32N4O2/c1-17-13-18(2)28-26(32)24(17)16-27-25(31)23-14-19(3)30(20(23)4)22-10-8-9-21(15-22)29-11-6-5-7-12-29/h8-10,13-15H,5-7,11-12,16H2,1-4H3,(H,27,31)(H,28,32)
AuxInfo	1/1/N:24,25,22,23,17,18,19,1,3,2,20,21,11,4,5,26,12,14,9,10,8,7,6,13,16,15,30,28,29,27,32,31/E:(6,7)(11,12)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d4;d6;;s11;d12;d11;s13;s6;;s17;s17;s18;s19;s9;s10;s12;s14;s13;s7s9s10;s14s15;s8s20s21;s16s26;d15;d16;s1;s2;s3;s4;s5;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;s30;/rC:8.4917,-1.4627,0;7.4963,-1.5587,0;8.9057,-.5467,0;4.4322,-1.5038,0;7.3247,.1679,0;4.3301,-.5075,0;6.9107,-.7481,0;8.3243,.2732,0;5.4103,-1.7117,0;5.2452,-.1004,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;9.5642,3.0164,0;8.5688,2.9204,0;10.1498,2.2058,0;8.1548,2.0044,0;9.7358,1.2898,0;5.8142,-2.6265,0;5.4544,.8775,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;5.9157,-.8484,0;0,2.0104,0;8.7362,1.1845,0;2.5981,-.505,0;1.735,2.0001,0;3.4663,.9937,0;8.7827,-1.8693,0;7.2903,-2.0143,0;9.4034,-.4987,0;4.0602,-1.8379,0;7.0319,.5732,0;-1.3001,.2469,0;10.0147,3.2335,0;9.4296,3.4979,0;8.6075,3.4189,0;8.0845,3.0445,0;10.563,1.9242,0;10.4985,2.5642,0;7.7424,2.2871,0;7.8041,1.6481,0;9.7001,.7911,0;10.2205,1.1671,0;5.3568,-2.8285,0;6.2716,-2.4246,0;6.0162,-3.0839,0;5.9433,.7729,0;4.9654,.9821,0;5.5589,1.3665,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.9834,.4289,0;1.4822,-.4364,0;0,2.5104,0;2.5974,-1.005,0;
Duplicates	CHEMBL5189260
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189260.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189260.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189260.sdf