CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112231_s0_p0 (13393)

Formula C₁₈H₂₂N₄O₃

MW 342.4

InChIKey DTDXKOSFJQTCAQ-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 1.4449

PSA 102.92

MR 101.071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.9199

PM7_Total_Energy_ev -4138.09923

PM7_Electronic_Energy_ev -31154.92303

PM7_Dipole_Debye 7.40263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 361

PM7_COSMO_Volue_cubic_ang 398.15

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 2.668101177059855

OPENEYE_Name 2-hydroxy-5-[(1~{R})-1-hydroxy-2-[4-(2-pyridyl)piperazin-1-yl]ethyl]benzamide

SMILES c1ccnc(c1)N2CCN(CC2)CC(c3ccc(c(c3)C(=O)N)O)O

Canonical_SMILES O[C@H](c1ccc(c(c1)C(=O)N)O)CN1CCN(CC1)c1ccccn1

InChI 1/C18H22N4O3/c19-18(25)14-11-13(4-5-15(14)23)16(24)12-21-7-9-22(10-8-21)17-3-1-2-6-20-17/h1-6,11,16,23-24H,7-10,12H2,(H2,19,25)/f/h19H2

InChI_3D 1S/C18H22N4O3/c19-18(25)14-11-13(4-5-15(14)23)16(24)12-21-7-9-22(10-8-21)17-3-1-2-6-20-17/h1-6,11,16,23-24H,7-10,12H2,(H2,19,25)/t16-/m0/s1

AuxInfo 1/1/N:1,2,5,3,4,7,15,16,13,14,6,17,9,8,10,18,11,12,22,19,21,20,24,25,23/E:(7,8)(9,10)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d6;s4d8;d5;s8;;;s13;s14;;s9s17;d7s11;s11s13s14;s15s16s17;s12;d12;s10;s18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s22;s24;s25;/rC:;-.8675,.4975,0;6.0814,5.4925,0;6.9534,5.9925,0;.8675,.4975,0;6.9444,3.9874,0;-.8675,1.5027,0;7.8164,4.4874,0;6.0813,4.4924,0;7.8253,5.4925,0;.8675,1.5027,0;8.6795,3.9823,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;4.3463,3.4975,0;5.2138,3.995,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;8.6736,2.9823,0;9.5485,4.4772,0;8.6928,5.9899,0;5.7113,3.1275,0;0,-.5,0;-1.3001,.2469,0;5.6487,5.7431,0;6.9534,6.4925,0;1.3001,.2469,0;6.9422,3.4874,0;-1.3012,1.7514,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;4.5951,3.0638,0;4.0976,3.9313,0;4.9651,4.4287,0;8.2391,2.7349,0;9.1051,2.7297,0;8.6943,6.4899,0;5.46,2.6952,0;

Duplicates CHEMBL112231_s0_p0;CHEMBL1203112_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112231_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112231_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112231_s0_p0.sdf

Formula	C₁₈H₂₂N₄O₃
MW	342.4
InChIKey	DTDXKOSFJQTCAQ-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	1.4449
PSA	102.92
MR	101.071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.9199
PM7_Total_Energy_ev	-4138.09923
PM7_Electronic_Energy_ev	-31154.92303
PM7_Dipole_Debye	7.40263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	361
PM7_COSMO_Volue_cubic_ang	398.15
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	2.668101177059855
OPENEYE_Name	2-hydroxy-5-[(1~{R})-1-hydroxy-2-[4-(2-pyridyl)piperazin-1-yl]ethyl]benzamide
SMILES	c1ccnc(c1)N2CCN(CC2)CC(c3ccc(c(c3)C(=O)N)O)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)C(=O)N)O)CN1CCN(CC1)c1ccccn1
InChI	1/C18H22N4O3/c19-18(25)14-11-13(4-5-15(14)23)16(24)12-21-7-9-22(10-8-21)17-3-1-2-6-20-17/h1-6,11,16,23-24H,7-10,12H2,(H2,19,25)/f/h19H2
InChI_3D	1S/C18H22N4O3/c19-18(25)14-11-13(4-5-15(14)23)16(24)12-21-7-9-22(10-8-21)17-3-1-2-6-20-17/h1-6,11,16,23-24H,7-10,12H2,(H2,19,25)/t16-/m0/s1
AuxInfo	1/1/N:1,2,5,3,4,7,15,16,13,14,6,17,9,8,10,18,11,12,22,19,21,20,24,25,23/E:(7,8)(9,10)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d6;s4d8;d5;s8;;;s13;s14;;s9s17;d7s11;s11s13s14;s15s16s17;s12;d12;s10;s18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s22;s24;s25;/rC:;-.8675,.4975,0;6.0814,5.4925,0;6.9534,5.9925,0;.8675,.4975,0;6.9444,3.9874,0;-.8675,1.5027,0;7.8164,4.4874,0;6.0813,4.4924,0;7.8253,5.4925,0;.8675,1.5027,0;8.6795,3.9823,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;4.3463,3.4975,0;5.2138,3.995,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;8.6736,2.9823,0;9.5485,4.4772,0;8.6928,5.9899,0;5.7113,3.1275,0;0,-.5,0;-1.3001,.2469,0;5.6487,5.7431,0;6.9534,6.4925,0;1.3001,.2469,0;6.9422,3.4874,0;-1.3012,1.7514,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;4.5951,3.0638,0;4.0976,3.9313,0;4.9651,4.4287,0;8.2391,2.7349,0;9.1051,2.7297,0;8.6943,6.4899,0;5.46,2.6952,0;
Duplicates	CHEMBL112231_s0_p0;CHEMBL1203112_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112231_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112231_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112231_s0_p0.sdf