CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190664 (2532912)

Formula C₂₁H₂₃N₅O₄

MW 409.44

InChIKey CKMYPIHCIPRAOE-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 3.6445

PSA 115.33

MR 111.395

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.39463

PM7_Total_Energy_ev -5001.51061

PM7_Electronic_Energy_ev -42006.07618

PM7_Dipole_Debye 5.85339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev -1.36

PM7_COSMO_Area_square_ang 420.9

PM7_COSMO_Volue_cubic_ang 485.63

PM7_Electron_Affinity_ev 1.36

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 7.185

PM7_Global_Hardness_ev 3.5925

PM7_Global_Softness_ev 0.2783576896311761

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -0.898125

PM7_Electrophilicity_ev 3.4136751913709116

OPENEYE_Name ~{tert}-butyl ~{N}-[2-[[8-(pyrimidine-2-carbonylamino)-6-quinolyl]oxy]ethyl]carbamate

SMILES c1cc2cc(cc(c2nc1)NC(=O)c3ncccn3)OCCNC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)NCCOc1cc(NC(=O)c2ncccn2)c2c(c1)cccn2

InChI 1/C21H23N5O4/c1-21(2,3)30-20(28)25-10-11-29-15-12-14-6-4-7-22-17(14)16(13-15)26-19(27)18-23-8-5-9-24-18/h4-9,12-13H,10-11H2,1-3H3,(H,25,28)(H,26,27)/f/h25-26H

InChI_3D 1S/C21H23N5O4/c1-21(2,3)30-20(28)25-10-11-29-15-12-14-6-4-7-22-17(14)16(13-15)26-19(27)18-23-8-5-9-24-18/h4-9,12-13H,10-11H2,1-3H3,(H,25,28)(H,26,27)

AuxInfo 1/1/N:16,17,18,1,3,2,6,7,8,19,20,4,5,9,12,11,10,13,14,15,21,22,23,24,26,25,27,28,29,30/E:(1,2,3)(8,9)(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;s2d4;s9;s5d10;s4d5;;s13;;;;;;s19;s16s17s18;d6s10;s7d13;d8s13;s11s14;s15s19;d14;d15;s12s20;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-.0042,6.0234,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;.8677,5.5234,0;-.8673,5.5185,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.0047,4.0185,0;.0047,3.0185,0;-1.7262,-4.0025,0;-3.4553,-6.0051,0;-3.0913,-4.6385,0;-2.0887,-6.3691,0;-.8624,-2.5013,0;-.8638,-1.5013,0;-2.59,-5.5038,0;2.6125,1.5125,0;.8764,4.5185,0;-.8672,4.5185,0;.8707,2.5185,0;-.8609,-3.5013,0;-.8614,2.5185,0;-2.5929,-3.5038,0;-.8653,-.5013,0;-1.7247,-5.0025,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.0063,6.5234,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;1.2993,5.7759,0;-1.3011,5.7673,0;-3.2047,-6.4377,0;-3.7059,-5.5724,0;-3.8879,-6.2557,0;-3.5239,-4.8891,0;-2.6586,-4.3879,0;-3.3419,-4.2059,0;-1.6561,-6.1185,0;-2.5214,-6.6197,0;-1.8381,-6.8017,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;1.3037,2.7685,0;-.4275,-3.7506,0;

Duplicates CHEMBL5190664

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190664.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190664.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190664.sdf

Formula	C₂₁H₂₃N₅O₄
MW	409.44
InChIKey	CKMYPIHCIPRAOE-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	3.6445
PSA	115.33
MR	111.395
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.39463
PM7_Total_Energy_ev	-5001.51061
PM7_Electronic_Energy_ev	-42006.07618
PM7_Dipole_Debye	5.85339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	-1.36
PM7_COSMO_Area_square_ang	420.9
PM7_COSMO_Volue_cubic_ang	485.63
PM7_Electron_Affinity_ev	1.36
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	7.185
PM7_Global_Hardness_ev	3.5925
PM7_Global_Softness_ev	0.2783576896311761
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-0.898125
PM7_Electrophilicity_ev	3.4136751913709116
OPENEYE_Name	~{tert}-butyl ~{N}-[2-[[8-(pyrimidine-2-carbonylamino)-6-quinolyl]oxy]ethyl]carbamate
SMILES	c1cc2cc(cc(c2nc1)NC(=O)c3ncccn3)OCCNC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)NCCOc1cc(NC(=O)c2ncccn2)c2c(c1)cccn2
InChI	1/C21H23N5O4/c1-21(2,3)30-20(28)25-10-11-29-15-12-14-6-4-7-22-17(14)16(13-15)26-19(27)18-23-8-5-9-24-18/h4-9,12-13H,10-11H2,1-3H3,(H,25,28)(H,26,27)/f/h25-26H
InChI_3D	1S/C21H23N5O4/c1-21(2,3)30-20(28)25-10-11-29-15-12-14-6-4-7-22-17(14)16(13-15)26-19(27)18-23-8-5-9-24-18/h4-9,12-13H,10-11H2,1-3H3,(H,25,28)(H,26,27)
AuxInfo	1/1/N:16,17,18,1,3,2,6,7,8,19,20,4,5,9,12,11,10,13,14,15,21,22,23,24,26,25,27,28,29,30/E:(1,2,3)(8,9)(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;s2d4;s9;s5d10;s4d5;;s13;;;;;;s19;s16s17s18;d6s10;s7d13;d8s13;s11s14;s15s19;d14;d15;s12s20;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-.0042,6.0234,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;.8677,5.5234,0;-.8673,5.5185,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.0047,4.0185,0;.0047,3.0185,0;-1.7262,-4.0025,0;-3.4553,-6.0051,0;-3.0913,-4.6385,0;-2.0887,-6.3691,0;-.8624,-2.5013,0;-.8638,-1.5013,0;-2.59,-5.5038,0;2.6125,1.5125,0;.8764,4.5185,0;-.8672,4.5185,0;.8707,2.5185,0;-.8609,-3.5013,0;-.8614,2.5185,0;-2.5929,-3.5038,0;-.8653,-.5013,0;-1.7247,-5.0025,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.0063,6.5234,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;1.2993,5.7759,0;-1.3011,5.7673,0;-3.2047,-6.4377,0;-3.7059,-5.5724,0;-3.8879,-6.2557,0;-3.5239,-4.8891,0;-2.6586,-4.3879,0;-3.3419,-4.2059,0;-1.6561,-6.1185,0;-2.5214,-6.6197,0;-1.8381,-6.8017,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;1.3037,2.7685,0;-.4275,-3.7506,0;
Duplicates	CHEMBL5190664
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190664.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190664.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190664.sdf