CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185063_p0 (2526821)

Formula C₂₅H₃₀N₆O₂

MW 446.55

InChIKey RFJVUEIXGZRLJU-DHDJHLBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.7363

PSA 94.22

MR 135.722

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.64817

PM7_Total_Energy_ev -5182.49137

PM7_Electronic_Energy_ev -44684.53563

PM7_Dipole_Debye 3.5423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 473.7

PM7_COSMO_Volue_cubic_ang 538.1

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 7.493

PM7_Global_Hardness_ev 3.7465

PM7_Global_Softness_ev 0.2669157880688643

PM7_Chemical_Potential_ev -4.8745

PM7_Electronigativity_ev 4.8745

PM7_Back_Donation_Energy_ev -0.936625

PM7_Electrophilicity_ev 3.171059689043107

OPENEYE_Name 5-[2-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-~{N}-methyl-pyridine-2-carboxamide

SMILES c1cc(ncc1N2CCC3(CC2)CN(C3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4)C(=O)NC

Canonical_SMILES CNC(=O)c1ccc(cn1)N1CCC2(CC1)CN(C2)Cc1cnc2c(c1)[nH]c(=O)c(c2)CC

InChI 1/C25H30N6O2/c1-3-18-11-21-22(29-23(18)32)10-17(12-27-21)14-30-15-25(16-30)6-8-31(9-7-25)19-4-5-20(28-13-19)24(33)26-2/h4-5,10-13H,3,6-9,14-16H2,1-2H3,(H,26,33)(H,29,32)/f/h26,29H

InChI_3D 1S/C25H30N6O2/c1-3-18-11-21-22(29-23(18)32)10-17(12-27-21)14-30-15-25(16-30)6-8-31(9-7-25)19-4-5-20(28-13-19)24(33)26-2/h4-5,10-13H,3,6-9,14-16H2,1-2H3,(H,26,33)(H,29,32)

AuxInfo 1/1/N:22,23,25,1,2,15,16,17,18,3,11,4,5,24,19,20,6,12,7,10,9,8,13,14,21,31,26,27,28,30,29,32,33/E:(6,7)(8,9)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;d8;s2;s9;d11;s12;s10;;;s15;s16;;;s15s16s19s20;;;s6;s12s22;d4s9;s5d10;s8s13;s7s17s18;s19s20s24;s14s23;d13;d14;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s31;/rC:-6.4462,2.6962,0;-7.3166,3.1886,0;.8707,.5096,0;0,-1.0089,0;-5.5875,4.2039,0;;-5.5816,3.1987,0;1.7414,0,0;1.7371,-1.0089,0;-7.3224,4.1938,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-8.1928,4.6861,0;-3.8331,1.1996,0;-2.9688,2.707,0;-4.7055,1.6998,0;-3.8412,3.2072,0;-2.7054,.7317,0;-1.998,1.9654,0;-2.9687,1.7022,0;5.2069,-2.0259,0;-9.9248,4.6709,0;-.8675,.4974,0;4.3437,-1.5211,0;.8707,-1.5082,0;-6.4579,4.7065,0;2.6125,.5036,0;-4.7134,2.7025,0;-1.735,.9949,0;-9.0544,4.1785,0;4.3535,.4879,0;-8.2016,5.6861,0;-6.4432,2.1962,0;-7.7477,2.9354,0;.8707,1.0096,0;-.4326,-1.2595,0;-5.1552,4.4552,0;2.6011,-2.0142,0;-3.5106,.8176,0;-4.1534,.8156,0;-2.7988,3.1772,0;-2.4763,2.6207,0;-4.8743,1.2292,0;-5.1984,1.7835,0;-4.1632,3.5897,0;-3.5207,3.591,0;-2.5745,.2491,0;-3.1879,.6007,0;-2.1288,2.4479,0;-1.5154,2.0962,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-10.171,4.2357,0;-9.6786,5.1061,0;-10.36,4.9171,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;2.614,1.0036,0;-9.05,3.6785,0;

Duplicates CHEMBL5185063_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185063_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185063_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185063_p0.sdf

Formula	C₂₅H₃₀N₆O₂
MW	446.55
InChIKey	RFJVUEIXGZRLJU-DHDJHLBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.7363
PSA	94.22
MR	135.722
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.64817
PM7_Total_Energy_ev	-5182.49137
PM7_Electronic_Energy_ev	-44684.53563
PM7_Dipole_Debye	3.5423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	473.7
PM7_COSMO_Volue_cubic_ang	538.1
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	7.493
PM7_Global_Hardness_ev	3.7465
PM7_Global_Softness_ev	0.2669157880688643
PM7_Chemical_Potential_ev	-4.8745
PM7_Electronigativity_ev	4.8745
PM7_Back_Donation_Energy_ev	-0.936625
PM7_Electrophilicity_ev	3.171059689043107
OPENEYE_Name	5-[2-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc(ncc1N2CCC3(CC2)CN(C3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc(cn1)N1CCC2(CC1)CN(C2)Cc1cnc2c(c1)[nH]c(=O)c(c2)CC
InChI	1/C25H30N6O2/c1-3-18-11-21-22(29-23(18)32)10-17(12-27-21)14-30-15-25(16-30)6-8-31(9-7-25)19-4-5-20(28-13-19)24(33)26-2/h4-5,10-13H,3,6-9,14-16H2,1-2H3,(H,26,33)(H,29,32)/f/h26,29H
InChI_3D	1S/C25H30N6O2/c1-3-18-11-21-22(29-23(18)32)10-17(12-27-21)14-30-15-25(16-30)6-8-31(9-7-25)19-4-5-20(28-13-19)24(33)26-2/h4-5,10-13H,3,6-9,14-16H2,1-2H3,(H,26,33)(H,29,32)
AuxInfo	1/1/N:22,23,25,1,2,15,16,17,18,3,11,4,5,24,19,20,6,12,7,10,9,8,13,14,21,31,26,27,28,30,29,32,33/E:(6,7)(8,9)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;d8;s2;s9;d11;s12;s10;;;s15;s16;;;s15s16s19s20;;;s6;s12s22;d4s9;s5d10;s8s13;s7s17s18;s19s20s24;s14s23;d13;d14;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s31;/rC:-6.4462,2.6962,0;-7.3166,3.1886,0;.8707,.5096,0;0,-1.0089,0;-5.5875,4.2039,0;;-5.5816,3.1987,0;1.7414,0,0;1.7371,-1.0089,0;-7.3224,4.1938,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-8.1928,4.6861,0;-3.8331,1.1996,0;-2.9688,2.707,0;-4.7055,1.6998,0;-3.8412,3.2072,0;-2.7054,.7317,0;-1.998,1.9654,0;-2.9687,1.7022,0;5.2069,-2.0259,0;-9.9248,4.6709,0;-.8675,.4974,0;4.3437,-1.5211,0;.8707,-1.5082,0;-6.4579,4.7065,0;2.6125,.5036,0;-4.7134,2.7025,0;-1.735,.9949,0;-9.0544,4.1785,0;4.3535,.4879,0;-8.2016,5.6861,0;-6.4432,2.1962,0;-7.7477,2.9354,0;.8707,1.0096,0;-.4326,-1.2595,0;-5.1552,4.4552,0;2.6011,-2.0142,0;-3.5106,.8176,0;-4.1534,.8156,0;-2.7988,3.1772,0;-2.4763,2.6207,0;-4.8743,1.2292,0;-5.1984,1.7835,0;-4.1632,3.5897,0;-3.5207,3.591,0;-2.5745,.2491,0;-3.1879,.6007,0;-2.1288,2.4479,0;-1.5154,2.0962,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-10.171,4.2357,0;-9.6786,5.1061,0;-10.36,4.9171,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;2.614,1.0036,0;-9.05,3.6785,0;
Duplicates	CHEMBL5185063_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185063_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185063_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185063_p0.sdf