CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194297 (2536899)

Formula C₁₅H₂₂N₄O₂

MW 290.36

InChIKey VFRNGGRQEQZAIO-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 46

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 0.57

logP 1.5866

PSA 59.39

MR 85.9342

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.21825

PM7_Total_Energy_ev -3472.81781

PM7_Electronic_Energy_ev -26744.16289

PM7_Dipole_Debye 4.18486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.9

PM7_LUMO_Energy_ev -0.019

PM7_COSMO_Area_square_ang 307.48

PM7_COSMO_Volue_cubic_ang 352.22

PM7_Electron_Affinity_ev 0.019

PM7_Ionization_Energy_ev 7.9

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -3.9595

PM7_Electronigativity_ev 3.9595

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 1.9892958063697501

OPENEYE_Name (7~{R})-7-cyclobutyl-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)C4CCC4

Canonical_SMILES C[C@@H]1COCCN1c1nn2c(c1)C(=O)NC[C@H]2C1CCC1

InChI 1/C15H22N4O2/c1-10-9-21-6-5-18(10)14-7-12-15(20)16-8-13(19(12)17-14)11-3-2-4-11/h7,10-11,13H,2-6,8-9H2,1H3,(H,16,20)/f/h16H

InChI_3D 1S/C15H22N4O2/c1-10-9-21-6-5-18(10)14-7-12-15(20)16-8-13(19(12)17-14)11-3-2-4-11/h7,10-11,13H,2-6,8-9H2,1H3,(H,16,20)/t10-,13+/m1/s1

AuxInfo 1/1/N:15,5,6,7,8,10,1,9,11,14,12,2,13,3,4,18,16,19,17,20,21/E:(3,4)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;s5;;;s8;;s6s7;s9s12;s11;s14;d3;s2s13s16;s4s9;s3s8s14;d4;s10s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s18;/rC:2.6938,-1.3184,0;1.736,-1.0071,0;3.2858,-.5036,0;.868,-1.5037,0;-.139,3.2554,0;.5053,2.4906,0;-.9038,2.6111,0;4.7832,.364,0;;5.7884,.364,0;5.7886,-1.371,0;-.2595,1.8463,0;.868,.5079,0;4.7834,-1.371,0;5.0857,-3.0947,0;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;-.4611,3.6378,0;.2434,3.5775,0;.8877,2.8127,0;.8275,2.1082,0;-1.2861,2.289,0;-1.2259,2.9935,0;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;-.6419,1.5242,0;1.1901,.8903,0;4.3132,-1.5411,0;4.5932,-3.1811,0;5.5782,-3.0083,0;5.172,-3.5872,0;-.4327,-1.2564,0;

Duplicates CHEMBL5194297

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194297.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194297.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194297.sdf

Formula	C₁₅H₂₂N₄O₂
MW	290.36
InChIKey	VFRNGGRQEQZAIO-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	46
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	0.57
logP	1.5866
PSA	59.39
MR	85.9342
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.21825
PM7_Total_Energy_ev	-3472.81781
PM7_Electronic_Energy_ev	-26744.16289
PM7_Dipole_Debye	4.18486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.9
PM7_LUMO_Energy_ev	-0.019
PM7_COSMO_Area_square_ang	307.48
PM7_COSMO_Volue_cubic_ang	352.22
PM7_Electron_Affinity_ev	0.019
PM7_Ionization_Energy_ev	7.9
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-3.9595
PM7_Electronigativity_ev	3.9595
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	1.9892958063697501
OPENEYE_Name	(7~{R})-7-cyclobutyl-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)C4CCC4
Canonical_SMILES	C[C@@H]1COCCN1c1nn2c(c1)C(=O)NC[C@H]2C1CCC1
InChI	1/C15H22N4O2/c1-10-9-21-6-5-18(10)14-7-12-15(20)16-8-13(19(12)17-14)11-3-2-4-11/h7,10-11,13H,2-6,8-9H2,1H3,(H,16,20)/f/h16H
InChI_3D	1S/C15H22N4O2/c1-10-9-21-6-5-18(10)14-7-12-15(20)16-8-13(19(12)17-14)11-3-2-4-11/h7,10-11,13H,2-6,8-9H2,1H3,(H,16,20)/t10-,13+/m1/s1
AuxInfo	1/1/N:15,5,6,7,8,10,1,9,11,14,12,2,13,3,4,18,16,19,17,20,21/E:(3,4)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;s5;;;s8;;s6s7;s9s12;s11;s14;d3;s2s13s16;s4s9;s3s8s14;d4;s10s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s18;/rC:2.6938,-1.3184,0;1.736,-1.0071,0;3.2858,-.5036,0;.868,-1.5037,0;-.139,3.2554,0;.5053,2.4906,0;-.9038,2.6111,0;4.7832,.364,0;;5.7884,.364,0;5.7886,-1.371,0;-.2595,1.8463,0;.868,.5079,0;4.7834,-1.371,0;5.0857,-3.0947,0;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;-.4611,3.6378,0;.2434,3.5775,0;.8877,2.8127,0;.8275,2.1082,0;-1.2861,2.289,0;-1.2259,2.9935,0;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;-.6419,1.5242,0;1.1901,.8903,0;4.3132,-1.5411,0;4.5932,-3.1811,0;5.5782,-3.0083,0;5.172,-3.5872,0;-.4327,-1.2564,0;
Duplicates	CHEMBL5194297
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194297.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194297.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194297.sdf