CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193424 (2535921)

Formula C₁₉H₂₂N₄O

MW 322.41

InChIKey YOSAWSNZUJPQOD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.4986

PSA 49.33

MR 99.833

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.18572

PM7_Total_Energy_ev -3670.40518

PM7_Electronic_Energy_ev -29837.09436

PM7_Dipole_Debye 3.6452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -0.038

PM7_COSMO_Area_square_ang 336.9

PM7_COSMO_Volue_cubic_ang 398.44

PM7_Electron_Affinity_ev 0.038

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -4.32

PM7_Electronigativity_ev 4.32

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 2.179168612797758

OPENEYE_Name 2-benzyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one

SMILES c1ccc(cc1)CN2C(=O)C3(CCN(CC3)c4ncccn4)CC2

Canonical_SMILES O=C1N(CCC21CCN(CC2)c1ncccn1)Cc1ccccc1

InChI 1/C19H22N4O/c24-17-19(9-14-23(17)15-16-5-2-1-3-6-16)7-12-22(13-8-19)18-20-10-4-11-21-18/h1-6,10-11H,7-9,12-15H2

InChI_3D 1S/C19H22N4O/c24-17-19(9-14-23(17)15-16-5-2-1-3-6-16)7-12-22(13-8-19)18-20-10-4-11-21-18/h1-6,10-11H,7-9,12-15H2

AuxInfo 1/0/N:1,2,3,6,4,5,12,13,14,7,8,15,16,17,19,9,11,10,18,20,21,22,23,24/E:(2,3)(5,6)(7,8)(10,11)(12,13)(20,21)/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;;;;;;s12;s13;s14;s11s12s13s14;s9;s7d10;d8s10;s10s15s16;s11s17s19;d11;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;/rC:6.8312,-2.8426,0;5.9209,-3.2566,0;6.9337,-1.8479,0;5.1047,-2.6698,0;6.1175,-1.2611,0;-3.0049,-.013,0;-2.5061,.8596,0;-2.4988,-.8755,0;5.1989,-1.6691,0;-1,-.0014,0;2.617,-.8182,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;4.3869,-1.0853,0;-1.5012,.8697,0;-1.4988,-.874,0;;3.575,-.5016,0;2.3128,-1.7708,0;7.2372,-3.1345,0;5.8718,-3.7542,0;7.3897,-1.6429,0;4.6496,-2.8768,0;6.1687,-.7637,0;-3.5049,-.0159,0;-2.7592,1.2908,0;-2.7469,-1.3096,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;4.0951,-1.4913,0;4.6788,-.6794,0;

Duplicates CHEMBL5193424

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193424.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193424.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193424.sdf

Formula	C₁₉H₂₂N₄O
MW	322.41
InChIKey	YOSAWSNZUJPQOD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.4986
PSA	49.33
MR	99.833
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.18572
PM7_Total_Energy_ev	-3670.40518
PM7_Electronic_Energy_ev	-29837.09436
PM7_Dipole_Debye	3.6452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-0.038
PM7_COSMO_Area_square_ang	336.9
PM7_COSMO_Volue_cubic_ang	398.44
PM7_Electron_Affinity_ev	0.038
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-4.32
PM7_Electronigativity_ev	4.32
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	2.179168612797758
OPENEYE_Name	2-benzyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one
SMILES	c1ccc(cc1)CN2C(=O)C3(CCN(CC3)c4ncccn4)CC2
Canonical_SMILES	O=C1N(CCC21CCN(CC2)c1ncccn1)Cc1ccccc1
InChI	1/C19H22N4O/c24-17-19(9-14-23(17)15-16-5-2-1-3-6-16)7-12-22(13-8-19)18-20-10-4-11-21-18/h1-6,10-11H,7-9,12-15H2
InChI_3D	1S/C19H22N4O/c24-17-19(9-14-23(17)15-16-5-2-1-3-6-16)7-12-22(13-8-19)18-20-10-4-11-21-18/h1-6,10-11H,7-9,12-15H2
AuxInfo	1/0/N:1,2,3,6,4,5,12,13,14,7,8,15,16,17,19,9,11,10,18,20,21,22,23,24/E:(2,3)(5,6)(7,8)(10,11)(12,13)(20,21)/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;;;;;;s12;s13;s14;s11s12s13s14;s9;s7d10;d8s10;s10s15s16;s11s17s19;d11;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;/rC:6.8312,-2.8426,0;5.9209,-3.2566,0;6.9337,-1.8479,0;5.1047,-2.6698,0;6.1175,-1.2611,0;-3.0049,-.013,0;-2.5061,.8596,0;-2.4988,-.8755,0;5.1989,-1.6691,0;-1,-.0014,0;2.617,-.8182,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;4.3869,-1.0853,0;-1.5012,.8697,0;-1.4988,-.874,0;;3.575,-.5016,0;2.3128,-1.7708,0;7.2372,-3.1345,0;5.8718,-3.7542,0;7.3897,-1.6429,0;4.6496,-2.8768,0;6.1687,-.7637,0;-3.5049,-.0159,0;-2.7592,1.2908,0;-2.7469,-1.3096,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;4.0951,-1.4913,0;4.6788,-.6794,0;
Duplicates	CHEMBL5193424
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193424.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193424.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193424.sdf