CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192969 (2535421)

Formula C₁₄H₂₂N₄O₃

MW 294.35

InChIKey PXOYLUIUXHDFDO-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 0.5574

PSA 79.62

MR 84.441

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.65513

PM7_Total_Energy_ev -3646.08727

PM7_Electronic_Energy_ev -27949.23406

PM7_Dipole_Debye 5.55781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.891

PM7_LUMO_Energy_ev 0.105

PM7_COSMO_Area_square_ang 305.65

PM7_COSMO_Volue_cubic_ang 354.58

PM7_Electron_Affinity_ev -0.105

PM7_Ionization_Energy_ev 7.891

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -3.893

PM7_Electronigativity_ev 3.893

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 1.8953788144072037

OPENEYE_Name (7~{S})-7-(1-hydroxy-1-methyl-ethyl)-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)O

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

InChI 1/C14H22N4O3/c1-9-8-21-5-4-17(9)12-6-10-13(19)15-7-11(14(2,3)20)18(10)16-12/h6,9,11,20H,4-5,7-8H2,1-3H3,(H,15,19)/f/h15H

InChI_3D 1S/C14H22N4O3/c1-9-8-21-5-4-17(9)12-6-10-13(19)15-7-11(14(2,3)20)18(10)16-12/h6,9,11,20H,4-5,7-8H2,1-3H3,(H,15,19)/t9-,11+/m1/s1

AuxInfo 1/1/N:11,12,13,5,7,1,6,8,10,2,9,3,4,14,17,15,18,16,19,21,20/E:(2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s6;s8;s10;;;s9s12s13;d3;s2s9s15;s4s6;s3s5s10;d4;s7s8;s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s21;/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;-1.0243,1.202,0;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;-.4327,-1.2564,0;-1.4945,1.3721,0;

Duplicates CHEMBL5192969

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192969.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192969.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192969.sdf

Formula	C₁₄H₂₂N₄O₃
MW	294.35
InChIKey	PXOYLUIUXHDFDO-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	0.5574
PSA	79.62
MR	84.441
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.65513
PM7_Total_Energy_ev	-3646.08727
PM7_Electronic_Energy_ev	-27949.23406
PM7_Dipole_Debye	5.55781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.891
PM7_LUMO_Energy_ev	0.105
PM7_COSMO_Area_square_ang	305.65
PM7_COSMO_Volue_cubic_ang	354.58
PM7_Electron_Affinity_ev	-0.105
PM7_Ionization_Energy_ev	7.891
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-3.893
PM7_Electronigativity_ev	3.893
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	1.8953788144072037
OPENEYE_Name	(7~{S})-7-(1-hydroxy-1-methyl-ethyl)-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)O
Canonical_SMILES	C[C@@H]1COCCN1c1nn2c(c1)C(=O)NC[C@H]2C(O)(C)C
InChI	1/C14H22N4O3/c1-9-8-21-5-4-17(9)12-6-10-13(19)15-7-11(14(2,3)20)18(10)16-12/h6,9,11,20H,4-5,7-8H2,1-3H3,(H,15,19)/f/h15H
InChI_3D	1S/C14H22N4O3/c1-9-8-21-5-4-17(9)12-6-10-13(19)15-7-11(14(2,3)20)18(10)16-12/h6,9,11,20H,4-5,7-8H2,1-3H3,(H,15,19)/t9-,11+/m1/s1
AuxInfo	1/1/N:11,12,13,5,7,1,6,8,10,2,9,3,4,14,17,15,18,16,19,21,20/E:(2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s6;s8;s10;;;s9s12s13;d3;s2s9s15;s4s6;s3s5s10;d4;s7s8;s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s21;/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;-1.0243,1.202,0;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;-.4327,-1.2564,0;-1.4945,1.3721,0;
Duplicates	CHEMBL5192969
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192969.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192969.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192969.sdf