CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190763 (2533022)

Formula C₂₂H₂₅N₇O₄

MW 451.48

InChIKey QCMJFHSWNXRNMK-UXJLSDSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.41

logP 2.1021

PSA 148.49

MR 123.936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.26709

PM7_Total_Energy_ev -5521.76496

PM7_Electronic_Energy_ev -47467.05046

PM7_Dipole_Debye 3.71525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.186

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 458.6

PM7_COSMO_Volue_cubic_ang 521.91

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.186

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -4.5525

PM7_Electronigativity_ev 4.5525

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 2.8519686596945095

OPENEYE_Name 4-[[5-(2-aminopyrimidin-5-yl)-3-(4-methoxy-1-piperidyl)-2-oxo-pyrazin-1-yl]methyl]benzenecarbohydroxamic acid

SMILES c1cc(ccc1C(=O)NO)Cn2cc(nc(c2=O)N3CCC(CC3)OC)c4cnc(nc4)N

Canonical_SMILES COC1CCN(CC1)c1nc(cn(c1=O)Cc1ccc(cc1)C(=O)NO)c1cnc(nc1)N

InChI 1/C22H25N7O4/c1-33-17-6-8-28(9-7-17)19-21(31)29(12-14-2-4-15(5-3-14)20(30)27-32)13-18(26-19)16-10-24-22(23)25-11-16/h2-5,10-11,13,17,32H,6-9,12H2,1H3,(H,27,30)(H2,23,24,25)/f/h27H,23H2

InChI_3D 1S/C22H25N7O4/c1-33-17-6-8-28(9-7-17)19-21(31)29(12-14-2-4-15(5-3-14)20(30)27-32)13-18(26-19)16-10-24-22(23)25-11-16/h2-5,10-11,13,17,32H,6-9,12H2,1H3,(H,27,30)(H2,23,24,25)

AuxInfo 1/1/N:21,3,4,1,2,16,17,18,19,5,6,22,11,9,8,7,20,12,13,15,14,10,28,23,24,25,29,27,26,31,30,32,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;;;s7d11;;s13;s8;;;s16;s17;s16s17;;s9;s5d10;d6s10;s12d13;s11s14s22;s13s18s19;s10;s15;d14;d15;s29;s20s21;s1;s2;s3;s4;s5;s6;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s28;s28;s29;s32;/rC:-6.0878,.4946,0;-5.2244,1.9996,0;-5.2159,-.0055,0;-4.3525,1.4994,0;0,1.0051,0;.8674,-.4976,0;;-6.0876,1.4947,0;-4.3438,.4943,0;1.7348,1.0051,0;-1.7372,-.0011,0;-.8653,-.5012,0;-1.7286,-2.006,0;-2.6004,-1.5058,0;-6.955,1.9923,0;-.8507,-4.5153,0;-2.5856,-4.5224,0;-.8548,-3.5101,0;-2.5898,-3.5173,0;-1.7161,-5.0163,0;-2.9938,-6.555,0;-3.4764,-.0033,0;.8674,1.5126,0;1.7348,0,0;-.8653,-1.5012,0;-2.609,-.5009,0;-1.7244,-3.006,0;3.2529,1.8757,0;-6.9578,2.9923,0;-3.4636,-2.0107,0;-7.8197,1.4899,0;-7.8252,3.4899,0;-2.3549,-5.7857,0;-6.5205,.2441,0;-5.2265,2.4996,0;-5.2159,-.5055,0;-3.9209,1.7519,0;-.4337,1.2538,0;.8674,-.9976,0;-1.7371,.4989,0;-.6786,-4.9847,0;-.3585,-4.4269,0;-3.0785,-4.4381,0;-2.7538,-4.9933,0;-.3622,-3.5958,0;-.6839,-3.0402,0;-2.7646,-3.0488,0;-3.0817,-3.6071,0;-1.3935,-5.3983,0;-2.6091,-6.8744,0;-3.3785,-6.2356,0;-3.3132,-6.9397,0;-3.7252,-.437,0;-3.2276,.4304,0;3.2543,2.3757,0;3.6852,1.6245,0;-6.5255,3.2435,0;-7.8266,3.9899,0;

Duplicates CHEMBL5190763

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190763.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190763.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190763.sdf

Formula	C₂₂H₂₅N₇O₄
MW	451.48
InChIKey	QCMJFHSWNXRNMK-UXJLSDSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.41
logP	2.1021
PSA	148.49
MR	123.936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.26709
PM7_Total_Energy_ev	-5521.76496
PM7_Electronic_Energy_ev	-47467.05046
PM7_Dipole_Debye	3.71525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.186
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	458.6
PM7_COSMO_Volue_cubic_ang	521.91
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.186
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-4.5525
PM7_Electronigativity_ev	4.5525
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	2.8519686596945095
OPENEYE_Name	4-[[5-(2-aminopyrimidin-5-yl)-3-(4-methoxy-1-piperidyl)-2-oxo-pyrazin-1-yl]methyl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1C(=O)NO)Cn2cc(nc(c2=O)N3CCC(CC3)OC)c4cnc(nc4)N
Canonical_SMILES	COC1CCN(CC1)c1nc(cn(c1=O)Cc1ccc(cc1)C(=O)NO)c1cnc(nc1)N
InChI	1/C22H25N7O4/c1-33-17-6-8-28(9-7-17)19-21(31)29(12-14-2-4-15(5-3-14)20(30)27-32)13-18(26-19)16-10-24-22(23)25-11-16/h2-5,10-11,13,17,32H,6-9,12H2,1H3,(H,27,30)(H2,23,24,25)/f/h27H,23H2
InChI_3D	1S/C22H25N7O4/c1-33-17-6-8-28(9-7-17)19-21(31)29(12-14-2-4-15(5-3-14)20(30)27-32)13-18(26-19)16-10-24-22(23)25-11-16/h2-5,10-11,13,17,32H,6-9,12H2,1H3,(H,27,30)(H2,23,24,25)
AuxInfo	1/1/N:21,3,4,1,2,16,17,18,19,5,6,22,11,9,8,7,20,12,13,15,14,10,28,23,24,25,29,27,26,31,30,32,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;;;s7d11;;s13;s8;;;s16;s17;s16s17;;s9;s5d10;d6s10;s12d13;s11s14s22;s13s18s19;s10;s15;d14;d15;s29;s20s21;s1;s2;s3;s4;s5;s6;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s28;s28;s29;s32;/rC:-6.0878,.4946,0;-5.2244,1.9996,0;-5.2159,-.0055,0;-4.3525,1.4994,0;0,1.0051,0;.8674,-.4976,0;;-6.0876,1.4947,0;-4.3438,.4943,0;1.7348,1.0051,0;-1.7372,-.0011,0;-.8653,-.5012,0;-1.7286,-2.006,0;-2.6004,-1.5058,0;-6.955,1.9923,0;-.8507,-4.5153,0;-2.5856,-4.5224,0;-.8548,-3.5101,0;-2.5898,-3.5173,0;-1.7161,-5.0163,0;-2.9938,-6.555,0;-3.4764,-.0033,0;.8674,1.5126,0;1.7348,0,0;-.8653,-1.5012,0;-2.609,-.5009,0;-1.7244,-3.006,0;3.2529,1.8757,0;-6.9578,2.9923,0;-3.4636,-2.0107,0;-7.8197,1.4899,0;-7.8252,3.4899,0;-2.3549,-5.7857,0;-6.5205,.2441,0;-5.2265,2.4996,0;-5.2159,-.5055,0;-3.9209,1.7519,0;-.4337,1.2538,0;.8674,-.9976,0;-1.7371,.4989,0;-.6786,-4.9847,0;-.3585,-4.4269,0;-3.0785,-4.4381,0;-2.7538,-4.9933,0;-.3622,-3.5958,0;-.6839,-3.0402,0;-2.7646,-3.0488,0;-3.0817,-3.6071,0;-1.3935,-5.3983,0;-2.6091,-6.8744,0;-3.3785,-6.2356,0;-3.3132,-6.9397,0;-3.7252,-.437,0;-3.2276,.4304,0;3.2543,2.3757,0;3.6852,1.6245,0;-6.5255,3.2435,0;-7.8266,3.9899,0;
Duplicates	CHEMBL5190763
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190763.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190763.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190763.sdf