CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187899_p0 (2529840)

Formula C₂₆H₂₈N₆O₂

MW 456.55

InChIKey RLWLFXINNNSDCN-IGBJZSFZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

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 2.21

logP 3.1093

PSA 94.22

MR 141.181

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.73038

PM7_Total_Energy_ev -5278.69513

PM7_Electronic_Energy_ev -46079.19312

PM7_Dipole_Debye 8.15676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.36

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 478

PM7_COSMO_Volue_cubic_ang 539.92

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 8.36

PM7_Energy_Gap_ev 7.179

PM7_Global_Hardness_ev 3.5895

PM7_Global_Softness_ev 0.2785903329154478

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -0.897375

PM7_Electrophilicity_ev 3.1700334656637414

OPENEYE_Name 3-[4-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-~{N}-methyl-isoquinoline-8-carboxamide

SMILES c1cc2cc(ncc2c(c1)C(=O)NC)N3CCN(CC3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4

Canonical_SMILES CNC(=O)c1cccc2c1cnc(c2)N1CCN(CC1)Cc1cnc2c(c1)[nH]c(=O)c(c2)CC

InChI 1/C26H28N6O2/c1-3-18-12-22-23(30-25(18)33)11-17(14-28-22)16-31-7-9-32(10-8-31)24-13-19-5-4-6-20(26(34)27-2)21(19)15-29-24/h4-6,11-15H,3,7-10,16H2,1-2H3,(H,27,34)(H,30,33)/f/h27,30H

InChI_3D 1S/C26H28N6O2/c1-3-18-12-22-23(30-25(18)33)11-17(14-28-22)16-31-7-9-32(10-8-31)24-13-19-5-4-6-20(26(34)27-2)21(19)15-29-24/h4-6,11-15H,3,7-10,16H2,1-2H3,(H,27,34)(H,30,33)

AuxInfo 1/1/N:23,24,26,1,2,3,21,22,19,20,5,15,4,7,6,25,11,16,8,10,9,13,12,14,17,18,32,27,28,29,31,30,33,34/E:(7,8)(9,10)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d6s8;d3s9;d5s7;s5;d12;s4;s13;d15;s16;s10;;;s19;s20;;;s11;s16s23;d7s13;s6d14;s12s17;s14s19s20;s21s22s25;s18s24;d17;d18;s1;s2;s3;s4;s5;s6;s7;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s32;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;8.6804,-2.0346,0;2.6125,1.5125,0;7.7967,-3.5456,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;7.8053,-2.5367,0;9.5467,-2.5517,0;9.5337,-3.5605,0;3.4805,-.0073,0;10.3961,-4.0732,0;11.277,-3.5827,0;11.2899,-2.5741,0;.8707,3.2685,0;5.2111,-.0146,0;4.3353,-1.5121,0;6.0788,-.5221,0;5.2029,-2.0195,0;12.9947,-4.6072,0;1.7367,4.7685,0;6.9421,-2.0319,0;12.1358,-4.095,0;8.6631,-4.0523,0;3.4848,1.0014,0;10.4221,-2.0555,0;4.3437,-.5122,0;6.0789,-1.527,0;1.7367,3.7685,0;12.1628,-2.0862,0;.0047,3.7685,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;8.6847,-1.5346,0;2.614,2.0125,0;7.3619,-3.7925,0;10.3891,-4.5731,0;4.8912,.3696,0;5.5343,.3669,0;4.1612,-1.9808,0;3.8436,-1.4216,0;6.2515,-.0528,0;6.571,-.6097,0;5.5207,-2.4056,0;4.8787,-2.4001,0;13.2508,-4.1778,0;12.7386,-5.0366,0;13.4241,-4.8633,0;2.2367,4.7685,0;1.2367,4.7685,0;1.7367,5.2685,0;7.1946,-1.6003,0;6.6897,-2.4635,0;12.392,-3.6655,0;11.8797,-4.5244,0;10.4278,-1.5556,0;2.1697,3.5185,0;

Duplicates CHEMBL5187899_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187899_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187899_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187899_p0.sdf

Formula	C₂₆H₂₈N₆O₂
MW	456.55
InChIKey	RLWLFXINNNSDCN-IGBJZSFZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
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	2.21
logP	3.1093
PSA	94.22
MR	141.181
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.73038
PM7_Total_Energy_ev	-5278.69513
PM7_Electronic_Energy_ev	-46079.19312
PM7_Dipole_Debye	8.15676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.36
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	478
PM7_COSMO_Volue_cubic_ang	539.92
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	8.36
PM7_Energy_Gap_ev	7.179
PM7_Global_Hardness_ev	3.5895
PM7_Global_Softness_ev	0.2785903329154478
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-0.897375
PM7_Electrophilicity_ev	3.1700334656637414
OPENEYE_Name	3-[4-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-~{N}-methyl-isoquinoline-8-carboxamide
SMILES	c1cc2cc(ncc2c(c1)C(=O)NC)N3CCN(CC3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4
Canonical_SMILES	CNC(=O)c1cccc2c1cnc(c2)N1CCN(CC1)Cc1cnc2c(c1)[nH]c(=O)c(c2)CC
InChI	1/C26H28N6O2/c1-3-18-12-22-23(30-25(18)33)11-17(14-28-22)16-31-7-9-32(10-8-31)24-13-19-5-4-6-20(26(34)27-2)21(19)15-29-24/h4-6,11-15H,3,7-10,16H2,1-2H3,(H,27,34)(H,30,33)/f/h27,30H
InChI_3D	1S/C26H28N6O2/c1-3-18-12-22-23(30-25(18)33)11-17(14-28-22)16-31-7-9-32(10-8-31)24-13-19-5-4-6-20(26(34)27-2)21(19)15-29-24/h4-6,11-15H,3,7-10,16H2,1-2H3,(H,27,34)(H,30,33)
AuxInfo	1/1/N:23,24,26,1,2,3,21,22,19,20,5,15,4,7,6,25,11,16,8,10,9,13,12,14,17,18,32,27,28,29,31,30,33,34/E:(7,8)(9,10)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d6s8;d3s9;d5s7;s5;d12;s4;s13;d15;s16;s10;;;s19;s20;;;s11;s16s23;d7s13;s6d14;s12s17;s14s19s20;s21s22s25;s18s24;d17;d18;s1;s2;s3;s4;s5;s6;s7;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s32;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;8.6804,-2.0346,0;2.6125,1.5125,0;7.7967,-3.5456,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;7.8053,-2.5367,0;9.5467,-2.5517,0;9.5337,-3.5605,0;3.4805,-.0073,0;10.3961,-4.0732,0;11.277,-3.5827,0;11.2899,-2.5741,0;.8707,3.2685,0;5.2111,-.0146,0;4.3353,-1.5121,0;6.0788,-.5221,0;5.2029,-2.0195,0;12.9947,-4.6072,0;1.7367,4.7685,0;6.9421,-2.0319,0;12.1358,-4.095,0;8.6631,-4.0523,0;3.4848,1.0014,0;10.4221,-2.0555,0;4.3437,-.5122,0;6.0789,-1.527,0;1.7367,3.7685,0;12.1628,-2.0862,0;.0047,3.7685,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;8.6847,-1.5346,0;2.614,2.0125,0;7.3619,-3.7925,0;10.3891,-4.5731,0;4.8912,.3696,0;5.5343,.3669,0;4.1612,-1.9808,0;3.8436,-1.4216,0;6.2515,-.0528,0;6.571,-.6097,0;5.5207,-2.4056,0;4.8787,-2.4001,0;13.2508,-4.1778,0;12.7386,-5.0366,0;13.4241,-4.8633,0;2.2367,4.7685,0;1.2367,4.7685,0;1.7367,5.2685,0;7.1946,-1.6003,0;6.6897,-2.4635,0;12.392,-3.6655,0;11.8797,-4.5244,0;10.4278,-1.5556,0;2.1697,3.5185,0;
Duplicates	CHEMBL5187899_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187899_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187899_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187899_p0.sdf