CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191006 (2533275)

Formula C₂₁H₂₂N₆O₄

MW 422.44

InChIKey VXCZXHFNQOPJRW-JEXGTGQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 1.9285

PSA 135.6

MR 116.527

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.45203

PM7_Total_Energy_ev -5172.22799

PM7_Electronic_Energy_ev -43100.51891

PM7_Dipole_Debye 0.93281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.194

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 422.05

PM7_COSMO_Volue_cubic_ang 482.56

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 8.194

PM7_Energy_Gap_ev 7.26

PM7_Global_Hardness_ev 3.63

PM7_Global_Softness_ev 0.27548209366391185

PM7_Chemical_Potential_ev -4.564

PM7_Electronigativity_ev 4.564

PM7_Back_Donation_Energy_ev -0.9075

PM7_Electrophilicity_ev 2.8691592286501377

OPENEYE_Name 4-[[5-(6-amino-3-pyridyl)-3-morpholino-2-oxo-pyrazin-1-yl]methyl]benzenecarbohydroxamic acid

SMILES c1cc(ncc1c2cn(c(=O)c(n2)N3CCOCC3)Cc4ccc(cc4)C(=O)NO)N

Canonical_SMILES ONC(=O)c1ccc(cc1)Cn1cc(nc(c1=O)N1CCOCC1)c1ccc(nc1)N

InChI 1/C21H22N6O4/c22-18-6-5-16(11-23-18)17-13-27(12-14-1-3-15(4-2-14)20(28)25-30)21(29)19(24-17)26-7-9-31-10-8-26/h1-6,11,13,30H,7-10,12H2,(H2,22,23)(H,25,28)/f/h25H,22H2

InChI_3D 1S/C21H22N6O4/c22-18-6-5-16(11-23-18)17-13-27(12-14-1-3-15(4-2-14)20(28)25-30)21(29)19(24-17)26-7-9-31-10-8-26/h1-6,11,13,30H,7-10,12H2,(H2,22,23)(H,25,28)

AuxInfo 1/1/N:4,5,2,3,1,6,17,18,19,20,7,21,12,10,9,8,13,11,14,16,15,26,22,23,27,25,24,29,28,31,30/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s4d5;s6;;s8d12;;s14;s9;;;s17;s18;s10;s7d11;s13d14;s12s15s21;s14s17s18;s11;s16;d15;d16;s19s20;s27;s1;s2;s3;s4;s5;s6;s7;s12;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s26;s27;s31;/rC:;6.9553,.9917,0;6.0921,2.4967,0;6.0834,.4916,0;5.2201,1.9966,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;6.9552,1.9918,0;5.2113,.9915,0;-.8675,1.5027,0;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;-1.735,2.0001,0;7.8255,3.4893,0;4.331,-1.5135,0;8.6873,1.9869,0;2.5832,-4.519,0;8.6929,3.9868,0;0,-.5,0;7.388,.7411,0;6.0942,2.9967,0;6.0834,-.0084,0;4.7886,2.2491,0;-1.3001,.2469,0;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;-2.1673,1.7489,0;-1.7365,2.5001,0;7.3932,3.7405,0;8.6944,4.4868,0;

Duplicates CHEMBL5191006

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191006.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191006.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191006.sdf

Formula	C₂₁H₂₂N₆O₄
MW	422.44
InChIKey	VXCZXHFNQOPJRW-JEXGTGQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	1.9285
PSA	135.6
MR	116.527
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.45203
PM7_Total_Energy_ev	-5172.22799
PM7_Electronic_Energy_ev	-43100.51891
PM7_Dipole_Debye	0.93281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.194
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	422.05
PM7_COSMO_Volue_cubic_ang	482.56
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	8.194
PM7_Energy_Gap_ev	7.26
PM7_Global_Hardness_ev	3.63
PM7_Global_Softness_ev	0.27548209366391185
PM7_Chemical_Potential_ev	-4.564
PM7_Electronigativity_ev	4.564
PM7_Back_Donation_Energy_ev	-0.9075
PM7_Electrophilicity_ev	2.8691592286501377
OPENEYE_Name	4-[[5-(6-amino-3-pyridyl)-3-morpholino-2-oxo-pyrazin-1-yl]methyl]benzenecarbohydroxamic acid
SMILES	c1cc(ncc1c2cn(c(=O)c(n2)N3CCOCC3)Cc4ccc(cc4)C(=O)NO)N
Canonical_SMILES	ONC(=O)c1ccc(cc1)Cn1cc(nc(c1=O)N1CCOCC1)c1ccc(nc1)N
InChI	1/C21H22N6O4/c22-18-6-5-16(11-23-18)17-13-27(12-14-1-3-15(4-2-14)20(28)25-30)21(29)19(24-17)26-7-9-31-10-8-26/h1-6,11,13,30H,7-10,12H2,(H2,22,23)(H,25,28)/f/h25H,22H2
InChI_3D	1S/C21H22N6O4/c22-18-6-5-16(11-23-18)17-13-27(12-14-1-3-15(4-2-14)20(28)25-30)21(29)19(24-17)26-7-9-31-10-8-26/h1-6,11,13,30H,7-10,12H2,(H2,22,23)(H,25,28)
AuxInfo	1/1/N:4,5,2,3,1,6,17,18,19,20,7,21,12,10,9,8,13,11,14,16,15,26,22,23,27,25,24,29,28,31,30/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s4d5;s6;;s8d12;;s14;s9;;;s17;s18;s10;s7d11;s13d14;s12s15s21;s14s17s18;s11;s16;d15;d16;s19s20;s27;s1;s2;s3;s4;s5;s6;s7;s12;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s26;s27;s31;/rC:;6.9553,.9917,0;6.0921,2.4967,0;6.0834,.4916,0;5.2201,1.9966,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;6.9552,1.9918,0;5.2113,.9915,0;-.8675,1.5027,0;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;-1.735,2.0001,0;7.8255,3.4893,0;4.331,-1.5135,0;8.6873,1.9869,0;2.5832,-4.519,0;8.6929,3.9868,0;0,-.5,0;7.388,.7411,0;6.0942,2.9967,0;6.0834,-.0084,0;4.7886,2.2491,0;-1.3001,.2469,0;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;-2.1673,1.7489,0;-1.7365,2.5001,0;7.3932,3.7405,0;8.6944,4.4868,0;
Duplicates	CHEMBL5191006
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191006.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191006.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191006.sdf