CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193287 (2535772)

Formula C₁₄H₂₂N₄O₂

MW 278.35

InChIKey CYPSSQPWVAKPSS-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 1.4425

PSA 59.39

MR 83.2412

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.32943

PM7_Total_Energy_ev -3350.81763

PM7_Electronic_Energy_ev -25314.84029

PM7_Dipole_Debye 4.67538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.886

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 298.88

PM7_COSMO_Volue_cubic_ang 340.51

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 7.886

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -3.9405

PM7_Electronigativity_ev 3.9405

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 1.9677531681662654

OPENEYE_Name (7~{R})-7-isopropyl-2-[(3~{R})-3-methylmorpholin-4-yl]-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrazin-4-one

SMILES c1c2n(nc1N3CCOCC3C)C(CNC2=O)C(C)C

Canonical_SMILES CC([C@@H]1CNC(=O)c2n1nc(c2)N1CCOC[C@H]1C)C

InChI 1/C14H22N4O2/c1-9(2)12-7-15-14(19)11-6-13(16-18(11)12)17-4-5-20-8-10(17)3/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,15,19)/f/h15H

InChI_3D 1S/C14H22N4O2/c1-9(2)12-7-15-14(19)11-6-13(16-18(11)12)17-4-5-20-8-10(17)3/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,15,19)/t10-,12+/m1/s1

AuxInfo 1/1/N:12,13,11,5,7,1,6,8,14,10,2,9,3,4,17,15,18,16,19,20/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s6;s8;s10;;;s9s12s13;d3;s2s9s15;s4s6;s3s5s10;d4;s7s8;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s17;/rC:2.6938,-1.3184,0;1.736,-1.0071,0;3.2858,-.5036,0;.868,-1.5037,0;4.7832,.364,0;;5.7884,.364,0;5.7886,-1.371,0;.868,.5079,0;4.7834,-1.371,0;5.0857,-3.0947,0;.5053,2.4906,0;-.9038,2.6111,0;-.2595,1.8463,0;2.6938,.311,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;.8674,-2.5037,0;6.2962,-.5034,0;2.8483,-1.7939,0;4.3131,.5341,0;4.8696,.8565,0;-.4922,-.0878,0;-.1728,.4692,0;5.7006,.8563,0;6.2576,.5369,0;6.2577,-1.5438,0;5.7008,-1.8632,0;1.1901,.8903,0;4.3132,-1.5411,0;4.5932,-3.1811,0;5.5782,-3.0083,0;5.172,-3.5872,0;.1832,2.873,0;.8275,2.1082,0;.8877,2.8127,0;-.5214,2.9332,0;-1.2259,2.9935,0;-1.2861,2.289,0;-.6419,1.5242,0;-.4327,-1.2564,0;

Duplicates CHEMBL5193287

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193287.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193287.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193287.sdf

Formula	C₁₄H₂₂N₄O₂
MW	278.35
InChIKey	CYPSSQPWVAKPSS-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	1.4425
PSA	59.39
MR	83.2412
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.32943
PM7_Total_Energy_ev	-3350.81763
PM7_Electronic_Energy_ev	-25314.84029
PM7_Dipole_Debye	4.67538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.886
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	298.88
PM7_COSMO_Volue_cubic_ang	340.51
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	7.886
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-3.9405
PM7_Electronigativity_ev	3.9405
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	1.9677531681662654
OPENEYE_Name	(7~{R})-7-isopropyl-2-[(3~{R})-3-methylmorpholin-4-yl]-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrazin-4-one
SMILES	c1c2n(nc1N3CCOCC3C)C(CNC2=O)C(C)C
Canonical_SMILES	CC([C@@H]1CNC(=O)c2n1nc(c2)N1CCOC[C@H]1C)C
InChI	1/C14H22N4O2/c1-9(2)12-7-15-14(19)11-6-13(16-18(11)12)17-4-5-20-8-10(17)3/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,15,19)/f/h15H
InChI_3D	1S/C14H22N4O2/c1-9(2)12-7-15-14(19)11-6-13(16-18(11)12)17-4-5-20-8-10(17)3/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,15,19)/t10-,12+/m1/s1
AuxInfo	1/1/N:12,13,11,5,7,1,6,8,14,10,2,9,3,4,17,15,18,16,19,20/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s6;s8;s10;;;s9s12s13;d3;s2s9s15;s4s6;s3s5s10;d4;s7s8;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s17;/rC:2.6938,-1.3184,0;1.736,-1.0071,0;3.2858,-.5036,0;.868,-1.5037,0;4.7832,.364,0;;5.7884,.364,0;5.7886,-1.371,0;.868,.5079,0;4.7834,-1.371,0;5.0857,-3.0947,0;.5053,2.4906,0;-.9038,2.6111,0;-.2595,1.8463,0;2.6938,.311,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;.8674,-2.5037,0;6.2962,-.5034,0;2.8483,-1.7939,0;4.3131,.5341,0;4.8696,.8565,0;-.4922,-.0878,0;-.1728,.4692,0;5.7006,.8563,0;6.2576,.5369,0;6.2577,-1.5438,0;5.7008,-1.8632,0;1.1901,.8903,0;4.3132,-1.5411,0;4.5932,-3.1811,0;5.5782,-3.0083,0;5.172,-3.5872,0;.1832,2.873,0;.8275,2.1082,0;.8877,2.8127,0;-.5214,2.9332,0;-1.2259,2.9935,0;-1.2861,2.289,0;-.6419,1.5242,0;-.4327,-1.2564,0;
Duplicates	CHEMBL5193287
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193287.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193287.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193287.sdf