CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193674_p0 (2536192)

Formula C₂₃H₂₆N₆O₂

MW 418.5

InChIKey UWTWKRHBLDCXHT-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

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 0.67

logP 1.9561

PSA 94.22

MR 126.108

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.48059

PM7_Total_Energy_ev -4881.50616

PM7_Electronic_Energy_ev -39929.9393

PM7_Dipole_Debye 5.87849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 448.57

PM7_COSMO_Volue_cubic_ang 498.04

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 7.321

PM7_Global_Hardness_ev 3.6605

PM7_Global_Softness_ev 0.2731867231252561

PM7_Chemical_Potential_ev -4.8745

PM7_Electronigativity_ev 4.8745

PM7_Back_Donation_Energy_ev -0.915125

PM7_Electrophilicity_ev 3.245560749897555

OPENEYE_Name 5-[6-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-~{N}-methyl-pyridine-2-carboxamide

SMILES c1cc(ncc1N2CC3(C2)CN(C3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4)C(=O)NC

Canonical_SMILES CNC(=O)c1ccc(cn1)N1CC2(C1)CN(C2)Cc1cnc2c(c1)[nH]c(=O)c(c2)CC

InChI 1/C23H26N6O2/c1-3-16-7-19-20(27-21(16)30)6-15(8-25-19)10-28-11-23(12-28)13-29(14-23)17-4-5-18(26-9-17)22(31)24-2/h4-9H,3,10-14H2,1-2H3,(H,24,31)(H,27,30)/f/h24,27H

InChI_3D 1S/C23H26N6O2/c1-3-16-7-19-20(27-21(16)30)6-15(8-25-19)10-28-11-23(12-28)13-29(14-23)17-4-5-18(26-9-17)22(31)24-2/h4-9H,3,10-14H2,1-2H3,(H,24,31)(H,27,30)

AuxInfo 1/1/N:20,21,23,1,2,3,11,4,5,22,17,18,15,16,6,12,7,10,9,8,13,14,19,29,24,25,26,28,27,30,31/E:(11,12)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;d8;s2;s9;d11;s12;s10;;;;;s15s16s17s18;;;s6;s12s20;d4s9;s5d10;s8s13;s7s15s16;s17s18s22;s14s21;d13;d14;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s29;/rC:-5.9215,2.3979,0;-6.7912,2.8916,0;.8707,.5096,0;0,-1.0089,0;-5.0606,3.9044,0;;-5.0562,2.8992,0;1.7414,0,0;1.7371,-1.0089,0;-6.7956,3.8968,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-7.6653,4.3904,0;-3.927,1.4366,0;-3.2236,2.6635,0;-2.7001,.7332,0;-1.9967,1.9601,0;-2.9618,1.6983,0;5.2069,-2.0259,0;-9.3973,4.3776,0;-.8675,.4974,0;4.3437,-1.5211,0;.8707,-1.5082,0;-5.9303,4.4083,0;2.6125,.5036,0;-4.1887,2.4018,0;-1.735,.9949,0;-8.5276,3.884,0;4.3535,.4879,0;-7.6726,5.3904,0;-5.9193,1.8979,0;-7.2227,2.6391,0;.8707,1.0096,0;-.4326,-1.2595,0;-4.628,4.1551,0;2.6011,-2.0142,0;-3.7961,.954,0;-4.4095,1.3057,0;-3.3544,3.146,0;-2.741,2.7943,0;-2.5692,.2506,0;-3.1827,.6023,0;-2.1276,2.4427,0;-1.5141,2.0909,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-9.6441,3.9428,0;-9.1505,4.8125,0;-9.8321,4.6244,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;2.614,1.0036,0;-8.5239,3.384,0;

Duplicates CHEMBL5193674_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193674_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193674_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193674_p0.sdf

Formula	C₂₃H₂₆N₆O₂
MW	418.5
InChIKey	UWTWKRHBLDCXHT-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
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	0.67
logP	1.9561
PSA	94.22
MR	126.108
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.48059
PM7_Total_Energy_ev	-4881.50616
PM7_Electronic_Energy_ev	-39929.9393
PM7_Dipole_Debye	5.87849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	448.57
PM7_COSMO_Volue_cubic_ang	498.04
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	7.321
PM7_Global_Hardness_ev	3.6605
PM7_Global_Softness_ev	0.2731867231252561
PM7_Chemical_Potential_ev	-4.8745
PM7_Electronigativity_ev	4.8745
PM7_Back_Donation_Energy_ev	-0.915125
PM7_Electrophilicity_ev	3.245560749897555
OPENEYE_Name	5-[6-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc(ncc1N2CC3(C2)CN(C3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc(cn1)N1CC2(C1)CN(C2)Cc1cnc2c(c1)[nH]c(=O)c(c2)CC
InChI	1/C23H26N6O2/c1-3-16-7-19-20(27-21(16)30)6-15(8-25-19)10-28-11-23(12-28)13-29(14-23)17-4-5-18(26-9-17)22(31)24-2/h4-9H,3,10-14H2,1-2H3,(H,24,31)(H,27,30)/f/h24,27H
InChI_3D	1S/C23H26N6O2/c1-3-16-7-19-20(27-21(16)30)6-15(8-25-19)10-28-11-23(12-28)13-29(14-23)17-4-5-18(26-9-17)22(31)24-2/h4-9H,3,10-14H2,1-2H3,(H,24,31)(H,27,30)
AuxInfo	1/1/N:20,21,23,1,2,3,11,4,5,22,17,18,15,16,6,12,7,10,9,8,13,14,19,29,24,25,26,28,27,30,31/E:(11,12)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;d8;s2;s9;d11;s12;s10;;;;;s15s16s17s18;;;s6;s12s20;d4s9;s5d10;s8s13;s7s15s16;s17s18s22;s14s21;d13;d14;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s29;/rC:-5.9215,2.3979,0;-6.7912,2.8916,0;.8707,.5096,0;0,-1.0089,0;-5.0606,3.9044,0;;-5.0562,2.8992,0;1.7414,0,0;1.7371,-1.0089,0;-6.7956,3.8968,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-7.6653,4.3904,0;-3.927,1.4366,0;-3.2236,2.6635,0;-2.7001,.7332,0;-1.9967,1.9601,0;-2.9618,1.6983,0;5.2069,-2.0259,0;-9.3973,4.3776,0;-.8675,.4974,0;4.3437,-1.5211,0;.8707,-1.5082,0;-5.9303,4.4083,0;2.6125,.5036,0;-4.1887,2.4018,0;-1.735,.9949,0;-8.5276,3.884,0;4.3535,.4879,0;-7.6726,5.3904,0;-5.9193,1.8979,0;-7.2227,2.6391,0;.8707,1.0096,0;-.4326,-1.2595,0;-4.628,4.1551,0;2.6011,-2.0142,0;-3.7961,.954,0;-4.4095,1.3057,0;-3.3544,3.146,0;-2.741,2.7943,0;-2.5692,.2506,0;-3.1827,.6023,0;-2.1276,2.4427,0;-1.5141,2.0909,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-9.6441,3.9428,0;-9.1505,4.8125,0;-9.8321,4.6244,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;2.614,1.0036,0;-8.5239,3.384,0;
Duplicates	CHEMBL5193674_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193674_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193674_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193674_p0.sdf