CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188434 (2530408)

Formula C₁₆H₂₁N₅O₂

MW 315.37

InChIKey YEYOAJFOCKTNGJ-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 1.7803

PSA 86.27

MR 92.7354

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.6428

PM7_Total_Energy_ev -3769.62813

PM7_Electronic_Energy_ev -28916.86987

PM7_Dipole_Debye 2.66365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.859

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 332.69

PM7_COSMO_Volue_cubic_ang 378.19

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 7.859

PM7_Energy_Gap_ev 7.493

PM7_Global_Hardness_ev 3.7465

PM7_Global_Softness_ev 0.2669157880688643

PM7_Chemical_Potential_ev -4.1125

PM7_Electronigativity_ev 4.1125

PM7_Back_Donation_Energy_ev -0.936625

PM7_Electrophilicity_ev 2.2571274856532764

OPENEYE_Name 5-(2-aminopyrimidin-5-yl)-3-morpholino-1-propyl-pyridin-2-one

SMILES c1c(cnc(n1)N)c2cc(c(=O)n(c2)CCC)N3CCOCC3

Canonical_SMILES CCCn1cc(cc(c1=O)N1CCOCC1)c1cnc(nc1)N

InChI 1/C16H21N5O2/c1-2-3-21-11-12(13-9-18-16(17)19-10-13)8-14(15(21)22)20-4-6-23-7-5-20/h8-11H,2-7H2,1H3,(H2,17,18,19)/f/h17H2

InChI_3D 1S/C16H21N5O2/c1-2-3-21-11-12(13-9-18-16(17)19-10-13)8-14(15(21)22)20-4-6-23-7-5-20/h8-11H,2-7H2,1H3,(H2,17,18,19)

AuxInfo 1/1/N:14,15,16,10,11,12,13,5,1,2,6,7,3,8,9,4,21,17,18,20,19,22,23/E:(4,5)(6,7)(9,10)(18,19)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;;s3s5d6;d5;s8;;;s10;s11;;s14;s15;s1d4;d2s4;s6s9s16;s8s10s11;s4;d9;s12s13;s1;s2;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s21;s21;/rC:0,1.0051,0;.8674,-.4976,0;;1.7348,1.0051,0;-1.7328,-.0036,0;-.8654,-1.5064,0;-.8653,-.5012,0;-2.6003,-.5011,0;-2.6004,-1.5063,0;-4.331,-.501,0;-3.4612,1.0003,0;-5.2007,.0029,0;-4.3309,1.5042,0;-1.7331,-5.014,0;-1.7331,-4.014,0;-1.733,-3.014,0;.8674,1.5126,0;1.7348,0,0;-1.7329,-2.014,0;-3.4656,.0002,0;3.2529,1.8757,0;-3.4679,-2.0037,0;-5.2051,1.0081,0;-.4337,1.2538,0;.8674,-.9976,0;-1.7328,.4964,0;-.4317,-1.7551,0;-4.0094,-.8839,0;-4.6526,-.8838,0;-3.289,1.4697,0;-2.9691,.9117,0;-5.3715,-.467,0;-5.6933,.0886,0;-4.6502,1.889,0;-4.0082,1.8861,0;-1.2331,-5.0141,0;-2.2331,-5.014,0;-1.7332,-5.514,0;-2.2331,-4.014,0;-1.2331,-4.0141,0;-2.233,-3.014,0;-1.233,-3.0141,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates CHEMBL5188434

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188434.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188434.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188434.sdf

Formula	C₁₆H₂₁N₅O₂
MW	315.37
InChIKey	YEYOAJFOCKTNGJ-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	1.7803
PSA	86.27
MR	92.7354
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.6428
PM7_Total_Energy_ev	-3769.62813
PM7_Electronic_Energy_ev	-28916.86987
PM7_Dipole_Debye	2.66365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.859
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	332.69
PM7_COSMO_Volue_cubic_ang	378.19
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	7.859
PM7_Energy_Gap_ev	7.493
PM7_Global_Hardness_ev	3.7465
PM7_Global_Softness_ev	0.2669157880688643
PM7_Chemical_Potential_ev	-4.1125
PM7_Electronigativity_ev	4.1125
PM7_Back_Donation_Energy_ev	-0.936625
PM7_Electrophilicity_ev	2.2571274856532764
OPENEYE_Name	5-(2-aminopyrimidin-5-yl)-3-morpholino-1-propyl-pyridin-2-one
SMILES	c1c(cnc(n1)N)c2cc(c(=O)n(c2)CCC)N3CCOCC3
Canonical_SMILES	CCCn1cc(cc(c1=O)N1CCOCC1)c1cnc(nc1)N
InChI	1/C16H21N5O2/c1-2-3-21-11-12(13-9-18-16(17)19-10-13)8-14(15(21)22)20-4-6-23-7-5-20/h8-11H,2-7H2,1H3,(H2,17,18,19)/f/h17H2
InChI_3D	1S/C16H21N5O2/c1-2-3-21-11-12(13-9-18-16(17)19-10-13)8-14(15(21)22)20-4-6-23-7-5-20/h8-11H,2-7H2,1H3,(H2,17,18,19)
AuxInfo	1/1/N:14,15,16,10,11,12,13,5,1,2,6,7,3,8,9,4,21,17,18,20,19,22,23/E:(4,5)(6,7)(9,10)(18,19)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;;s3s5d6;d5;s8;;;s10;s11;;s14;s15;s1d4;d2s4;s6s9s16;s8s10s11;s4;d9;s12s13;s1;s2;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s21;s21;/rC:0,1.0051,0;.8674,-.4976,0;;1.7348,1.0051,0;-1.7328,-.0036,0;-.8654,-1.5064,0;-.8653,-.5012,0;-2.6003,-.5011,0;-2.6004,-1.5063,0;-4.331,-.501,0;-3.4612,1.0003,0;-5.2007,.0029,0;-4.3309,1.5042,0;-1.7331,-5.014,0;-1.7331,-4.014,0;-1.733,-3.014,0;.8674,1.5126,0;1.7348,0,0;-1.7329,-2.014,0;-3.4656,.0002,0;3.2529,1.8757,0;-3.4679,-2.0037,0;-5.2051,1.0081,0;-.4337,1.2538,0;.8674,-.9976,0;-1.7328,.4964,0;-.4317,-1.7551,0;-4.0094,-.8839,0;-4.6526,-.8838,0;-3.289,1.4697,0;-2.9691,.9117,0;-5.3715,-.467,0;-5.6933,.0886,0;-4.6502,1.889,0;-4.0082,1.8861,0;-1.2331,-5.0141,0;-2.2331,-5.014,0;-1.7332,-5.514,0;-2.2331,-4.014,0;-1.2331,-4.0141,0;-2.233,-3.014,0;-1.233,-3.0141,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	CHEMBL5188434
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188434.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188434.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188434.sdf