CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109555_p0 (10273)

Formula C₂₁H₂₈N₄O₃

MW 384.48

InChIKey XLVVGMWYXBVUJZ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.586

PSA 87.46

MR 112.937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.25218

PM7_Total_Energy_ev -4589.17093

PM7_Electronic_Energy_ev -39703.48541

PM7_Dipole_Debye 1.75577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -1.287

PM7_COSMO_Area_square_ang 399.23

PM7_COSMO_Volue_cubic_ang 460.16

PM7_Electron_Affinity_ev 1.287

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 3.3936656841965824

OPENEYE_Name 1-butyl-4-hydroxy-~{N}-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,8-naphthyridine-3-carboxamide

SMILES c1cc2c(nc1)n(c(=O)c(c2O)C(=O)NC3CC4CCC(C3)N4C)CCCC

Canonical_SMILES CCCCn1c(=O)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3C)c(c2c1nccc2)O

InChI 1/C21H28N4O3/c1-3-4-10-25-19-16(6-5-9-22-19)18(26)17(21(25)28)20(27)23-13-11-14-7-8-15(12-13)24(14)2/h5-6,9,13-15,26H,3-4,7-8,10-12H2,1-2H3,(H,23,27)/f/h23H

InChI_3D 1S/C21H28N4O3/c1-3-4-10-25-19-16(6-5-9-22-19)18(26)17(21(25)28)20(27)23-13-11-14-7-8-15(12-13)24(14)2/h5-6,9,13-15,26H,3-4,7-8,10-12H2,1-2H3,(H,23,27)/t13-,14-,15+

AuxInfo 1/1/N:17,18,19,20,1,2,10,11,3,21,12,13,16,14,15,4,7,6,5,9,8,22,25,24,23,28,27,26/E:(7,8)(11,12)(14,15)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;d6;s7;s7;;s10;;;s10s12;s11s13;s12s13;;;s17;s19;s20;d3s5;s5s8s21;s14s15s18;s9s16;d8;d9;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s28;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;8.5312,-3.2974,0;9.2153,-2.5679,0;5.7821,-2.2424,0;6.4804,-1.738,0;6.6839,-3.3698,0;7.5574,-2.5967,0;6.0757,-.5219,0;2.6242,5.5125,0;6.254,-5.7683,0;2.6212,4.5125,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;6.5246,-4.8056,0;5.2125,-.017,0;4.3535,1.4968,0;4.3381,-1.5121,0;2.5983,-1.5053,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;8.9726,-3.5323,0;8.4196,-3.7848,0;9.3339,-2.0822,0;9.6549,-2.806,0;5.478,-2.6393,0;5.3238,-2.0425,0;6.7348,-1.3076,0;6.9721,-1.6476,0;6.2036,-3.509,0;7.7184,-2.1233,0;6.4641,-.2069,0;3.1242,5.511,0;2.1242,5.5139,0;2.6256,6.0125,0;6.7354,-5.9036,0;5.7727,-5.633,0;6.1188,-6.2497,0;2.1212,4.5139,0;3.1212,4.511,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;5.2153,.483,0;3.0299,-1.7577,0;

Duplicates CHEMBL109555_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109555_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109555_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109555_p0.sdf

Formula	C₂₁H₂₈N₄O₃
MW	384.48
InChIKey	XLVVGMWYXBVUJZ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.586
PSA	87.46
MR	112.937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.25218
PM7_Total_Energy_ev	-4589.17093
PM7_Electronic_Energy_ev	-39703.48541
PM7_Dipole_Debye	1.75577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-1.287
PM7_COSMO_Area_square_ang	399.23
PM7_COSMO_Volue_cubic_ang	460.16
PM7_Electron_Affinity_ev	1.287
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	3.3936656841965824
OPENEYE_Name	1-butyl-4-hydroxy-~{N}-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILES	c1cc2c(nc1)n(c(=O)c(c2O)C(=O)NC3CC4CCC(C3)N4C)CCCC
Canonical_SMILES	CCCCn1c(=O)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3C)c(c2c1nccc2)O
InChI	1/C21H28N4O3/c1-3-4-10-25-19-16(6-5-9-22-19)18(26)17(21(25)28)20(27)23-13-11-14-7-8-15(12-13)24(14)2/h5-6,9,13-15,26H,3-4,7-8,10-12H2,1-2H3,(H,23,27)/f/h23H
InChI_3D	1S/C21H28N4O3/c1-3-4-10-25-19-16(6-5-9-22-19)18(26)17(21(25)28)20(27)23-13-11-14-7-8-15(12-13)24(14)2/h5-6,9,13-15,26H,3-4,7-8,10-12H2,1-2H3,(H,23,27)/t13-,14-,15+
AuxInfo	1/1/N:17,18,19,20,1,2,10,11,3,21,12,13,16,14,15,4,7,6,5,9,8,22,25,24,23,28,27,26/E:(7,8)(11,12)(14,15)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;d6;s7;s7;;s10;;;s10s12;s11s13;s12s13;;;s17;s19;s20;d3s5;s5s8s21;s14s15s18;s9s16;d8;d9;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s28;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;8.5312,-3.2974,0;9.2153,-2.5679,0;5.7821,-2.2424,0;6.4804,-1.738,0;6.6839,-3.3698,0;7.5574,-2.5967,0;6.0757,-.5219,0;2.6242,5.5125,0;6.254,-5.7683,0;2.6212,4.5125,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;6.5246,-4.8056,0;5.2125,-.017,0;4.3535,1.4968,0;4.3381,-1.5121,0;2.5983,-1.5053,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;8.9726,-3.5323,0;8.4196,-3.7848,0;9.3339,-2.0822,0;9.6549,-2.806,0;5.478,-2.6393,0;5.3238,-2.0425,0;6.7348,-1.3076,0;6.9721,-1.6476,0;6.2036,-3.509,0;7.7184,-2.1233,0;6.4641,-.2069,0;3.1242,5.511,0;2.1242,5.5139,0;2.6256,6.0125,0;6.7354,-5.9036,0;5.7727,-5.633,0;6.1188,-6.2497,0;2.1212,4.5139,0;3.1212,4.511,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;5.2153,.483,0;3.0299,-1.7577,0;
Duplicates	CHEMBL109555_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109555_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109555_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109555_p0.sdf