CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194733 (2537367)

Formula C₂₁H₂₁N₅O₄

MW 407.43

InChIKey QMAMKVSMBUGRMK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 1.7651

PSA 109.58

MR 112.123

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.72466

PM7_Total_Energy_ev -4972.26649

PM7_Electronic_Energy_ev -40855.49616

PM7_Dipole_Debye 1.41264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.317

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 408.32

PM7_COSMO_Volue_cubic_ang 468.49

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.317

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 2.9492909109504977

OPENEYE_Name 4-[[3-morpholino-2-oxo-5-(3-pyridyl)pyrazin-1-yl]methyl]benzenecarbohydroxamic acid

SMILES c1cc(cnc1)c2cn(c(=O)c(n2)N3CCOCC3)Cc4ccc(cc4)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)Cn1cc(nc(c1=O)N1CCOCC1)c1cccnc1

InChI 1/C21H21N5O4/c27-20(24-29)16-5-3-15(4-6-16)13-26-14-18(17-2-1-7-22-12-17)23-19(21(26)28)25-8-10-30-11-9-25/h1-7,12,14,29H,8-11,13H2,(H,24,27)/f/h24H

InChI_3D 1S/C21H21N5O4/c27-20(24-29)16-5-3-15(4-6-16)13-26-14-18(17-2-1-7-22-12-17)23-19(21(26)28)25-8-10-30-11-9-25/h1-7,12,14,29H,8-11,13H2,(H,24,27)

AuxInfo 1/1/N:1,2,5,6,3,4,7,17,18,19,20,8,21,12,11,10,9,13,14,16,15,22,23,26,25,24,28,27,30,29/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;;s9d12;;s14;s10;;;s17;s18;s11;d7s8;s13d14;s12s15s21;s14s17s18;s16;d15;d16;s19s20;s26;s1;s2;s3;s4;s5;s6;s7;s8;s12;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s30;/rC:-.8675,.4975,0;;6.9553,.9917,0;6.0921,2.4967,0;6.0834,.4916,0;5.2201,1.9966,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.9552,1.9918,0;5.2113,.9915,0;2.6047,.4963,0;1.7328,-.0038,0;2.5959,-1.5086,0;3.4678,-1.0085,0;7.8227,2.4893,0;3.4571,-3.0097,0;1.7221,-3.0024,0;3.4529,-4.0149,0;1.7179,-4.0076,0;4.3439,.494,0;0,2.0104,0;1.7327,-1.0037,0;3.4765,-.0036,0;2.5917,-2.5086,0;7.8255,3.4893,0;4.331,-1.5135,0;8.6873,1.9869,0;2.5832,-4.519,0;8.6929,3.9869,0;-1.3001,.2469,0;0,-.5,0;7.388,.7411,0;6.0942,2.9967,0;6.0834,-.0084,0;4.7886,2.2491,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6046,.9963,0;3.6292,-2.5403,0;3.9492,-3.0982,0;1.2293,-3.0867,0;1.554,-2.5315,0;3.9455,-3.9292,0;3.6238,-4.4848,0;1.5431,-4.476,0;1.226,-3.9177,0;4.5927,.0602,0;4.0951,.9277,0;7.3932,3.7405,0;8.6944,4.4868,0;

Duplicates CHEMBL5194733

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194733.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194733.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194733.sdf

Formula	C₂₁H₂₁N₅O₄
MW	407.43
InChIKey	QMAMKVSMBUGRMK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	1.7651
PSA	109.58
MR	112.123
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.72466
PM7_Total_Energy_ev	-4972.26649
PM7_Electronic_Energy_ev	-40855.49616
PM7_Dipole_Debye	1.41264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.317
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	408.32
PM7_COSMO_Volue_cubic_ang	468.49
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.317
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	2.9492909109504977
OPENEYE_Name	4-[[3-morpholino-2-oxo-5-(3-pyridyl)pyrazin-1-yl]methyl]benzenecarbohydroxamic acid
SMILES	c1cc(cnc1)c2cn(c(=O)c(n2)N3CCOCC3)Cc4ccc(cc4)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)Cn1cc(nc(c1=O)N1CCOCC1)c1cccnc1
InChI	1/C21H21N5O4/c27-20(24-29)16-5-3-15(4-6-16)13-26-14-18(17-2-1-7-22-12-17)23-19(21(26)28)25-8-10-30-11-9-25/h1-7,12,14,29H,8-11,13H2,(H,24,27)/f/h24H
InChI_3D	1S/C21H21N5O4/c27-20(24-29)16-5-3-15(4-6-16)13-26-14-18(17-2-1-7-22-12-17)23-19(21(26)28)25-8-10-30-11-9-25/h1-7,12,14,29H,8-11,13H2,(H,24,27)
AuxInfo	1/1/N:1,2,5,6,3,4,7,17,18,19,20,8,21,12,11,10,9,13,14,16,15,22,23,26,25,24,28,27,30,29/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;;s9d12;;s14;s10;;;s17;s18;s11;d7s8;s13d14;s12s15s21;s14s17s18;s16;d15;d16;s19s20;s26;s1;s2;s3;s4;s5;s6;s7;s8;s12;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s30;/rC:-.8675,.4975,0;;6.9553,.9917,0;6.0921,2.4967,0;6.0834,.4916,0;5.2201,1.9966,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.9552,1.9918,0;5.2113,.9915,0;2.6047,.4963,0;1.7328,-.0038,0;2.5959,-1.5086,0;3.4678,-1.0085,0;7.8227,2.4893,0;3.4571,-3.0097,0;1.7221,-3.0024,0;3.4529,-4.0149,0;1.7179,-4.0076,0;4.3439,.494,0;0,2.0104,0;1.7327,-1.0037,0;3.4765,-.0036,0;2.5917,-2.5086,0;7.8255,3.4893,0;4.331,-1.5135,0;8.6873,1.9869,0;2.5832,-4.519,0;8.6929,3.9869,0;-1.3001,.2469,0;0,-.5,0;7.388,.7411,0;6.0942,2.9967,0;6.0834,-.0084,0;4.7886,2.2491,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6046,.9963,0;3.6292,-2.5403,0;3.9492,-3.0982,0;1.2293,-3.0867,0;1.554,-2.5315,0;3.9455,-3.9292,0;3.6238,-4.4848,0;1.5431,-4.476,0;1.226,-3.9177,0;4.5927,.0602,0;4.0951,.9277,0;7.3932,3.7405,0;8.6944,4.4868,0;
Duplicates	CHEMBL5194733
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194733.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194733.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194733.sdf