CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185063_p7 (2526822)

Formula C₂₅H₃₁N₆O₂

MW 447.56

InChIKey RFJVUEIXGZRLJU-YOTKAHHVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.9505

PSA 95.42

MR 136.685

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.85818

PM7_Total_Energy_ev -5189.37911

PM7_Electronic_Energy_ev -45276.50386

PM7_Dipole_Debye 10.51377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.849

PM7_LUMO_Energy_ev -4.457

PM7_COSMO_Area_square_ang 475.03

PM7_COSMO_Volue_cubic_ang 541.42

PM7_Electron_Affinity_ev 4.457

PM7_Ionization_Energy_ev 10.849

PM7_Energy_Gap_ev 6.392

PM7_Global_Hardness_ev 3.196

PM7_Global_Softness_ev 0.31289111389236546

PM7_Chemical_Potential_ev -7.653

PM7_Electronigativity_ev 7.653

PM7_Back_Donation_Energy_ev -0.799

PM7_Electrophilicity_ev 9.162767365456821

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

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

Canonical_SMILES CNC(=O)c1ccc(cn1)N1CCC2(CC1)C[NH+](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)/p+1/fC25H31N6O2/h26,29-30H/q+1

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)/p+1

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:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-4.5141,5.9022,0;-4.7814,6.8658,0;.8707,.5096,0;0,-1.0089,0;-2.8408,6.3612,0;;-3.5474,5.6462,0;1.7414,0,0;1.7371,-1.0089,0;-4.0748,7.5808,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-4.3421,8.5444,0;-3.7245,2.9963,0;-2.0475,3.4511,0;-3.9877,3.9668,0;-2.3107,4.4216,0;-3.2579,1.868,0;-1.8854,2.2402,0;-2.7579,2.7405,0;5.2069,-2.0259,0;-5.5777,9.7582,0;-.8675,.4974,0;4.3437,-1.5211,0;.8707,-1.5082,0;-3.1009,7.3321,0;2.6125,.5036,0;-3.2843,4.6814,0;-2.3856,1.3679,0;-5.3103,8.7946,0;4.3535,.4879,0;-3.6413,9.2577,0;-4.8655,5.5465,0;-5.2653,6.9917,0;.8707,1.0096,0;-.4326,-1.2595,0;-2.3574,6.2332,0;2.6011,-2.0142,0;-3.7666,2.498,0;-4.2225,2.9512,0;-1.5948,3.6633,0;-1.7602,3.0418,0;-4.4399,3.7534,0;-4.2771,4.3746,0;-2.268,4.9198,0;-1.8127,4.4664,0;-3.5066,1.4342,0;-3.6917,2.1166,0;-1.6367,2.6739,0;-1.4517,1.9914,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-6.0595,9.6246,0;-5.0959,9.8919,0;-5.7113,10.24,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;2.614,1.0036,0;-5.6607,8.438,0;-2.6343,.9342,0;

Duplicates CHEMBL5185063_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185063_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185063_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185063_p7.sdf

Formula	C₂₅H₃₁N₆O₂
MW	447.56
InChIKey	RFJVUEIXGZRLJU-YOTKAHHVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.9505
PSA	95.42
MR	136.685
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.85818
PM7_Total_Energy_ev	-5189.37911
PM7_Electronic_Energy_ev	-45276.50386
PM7_Dipole_Debye	10.51377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.849
PM7_LUMO_Energy_ev	-4.457
PM7_COSMO_Area_square_ang	475.03
PM7_COSMO_Volue_cubic_ang	541.42
PM7_Electron_Affinity_ev	4.457
PM7_Ionization_Energy_ev	10.849
PM7_Energy_Gap_ev	6.392
PM7_Global_Hardness_ev	3.196
PM7_Global_Softness_ev	0.31289111389236546
PM7_Chemical_Potential_ev	-7.653
PM7_Electronigativity_ev	7.653
PM7_Back_Donation_Energy_ev	-0.799
PM7_Electrophilicity_ev	9.162767365456821
OPENEYE_Name	5-[2-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]-7-aza-2-azoniaspiro[3.5]nonan-7-yl]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc(ncc1N2CCC3(CC2)C[NH+](C3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc(cn1)N1CCC2(CC1)C[NH+](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)/p+1/fC25H31N6O2/h26,29-30H/q+1
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)/p+1
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:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-4.5141,5.9022,0;-4.7814,6.8658,0;.8707,.5096,0;0,-1.0089,0;-2.8408,6.3612,0;;-3.5474,5.6462,0;1.7414,0,0;1.7371,-1.0089,0;-4.0748,7.5808,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-4.3421,8.5444,0;-3.7245,2.9963,0;-2.0475,3.4511,0;-3.9877,3.9668,0;-2.3107,4.4216,0;-3.2579,1.868,0;-1.8854,2.2402,0;-2.7579,2.7405,0;5.2069,-2.0259,0;-5.5777,9.7582,0;-.8675,.4974,0;4.3437,-1.5211,0;.8707,-1.5082,0;-3.1009,7.3321,0;2.6125,.5036,0;-3.2843,4.6814,0;-2.3856,1.3679,0;-5.3103,8.7946,0;4.3535,.4879,0;-3.6413,9.2577,0;-4.8655,5.5465,0;-5.2653,6.9917,0;.8707,1.0096,0;-.4326,-1.2595,0;-2.3574,6.2332,0;2.6011,-2.0142,0;-3.7666,2.498,0;-4.2225,2.9512,0;-1.5948,3.6633,0;-1.7602,3.0418,0;-4.4399,3.7534,0;-4.2771,4.3746,0;-2.268,4.9198,0;-1.8127,4.4664,0;-3.5066,1.4342,0;-3.6917,2.1166,0;-1.6367,2.6739,0;-1.4517,1.9914,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-6.0595,9.6246,0;-5.0959,9.8919,0;-5.7113,10.24,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;2.614,1.0036,0;-5.6607,8.438,0;-2.6343,.9342,0;
Duplicates	CHEMBL5185063_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185063_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185063_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185063_p7.sdf