CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192159 (2534524)

Formula C₂₁H₂₃N₇O₃

MW 421.46

InChIKey XIEBRXUHRKHXRC-LKZWBKFGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 2.4772

PSA 139.26

MR 118.044

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.14874

PM7_Total_Energy_ev -5076.9973

PM7_Electronic_Energy_ev -42682.58383

PM7_Dipole_Debye 3.64558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.12

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 424.68

PM7_COSMO_Volue_cubic_ang 483.54

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 8.12

PM7_Energy_Gap_ev 7.245

PM7_Global_Hardness_ev 3.6225

PM7_Global_Softness_ev 0.27605244996549344

PM7_Chemical_Potential_ev -4.4975

PM7_Electronigativity_ev 4.4975

PM7_Back_Donation_Energy_ev -0.905625

PM7_Electrophilicity_ev 2.7919263285024156

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

SMILES c1cc(ccc1C(=O)NO)Cn2cc(nc(c2=O)N3CCCCC3)c4cnc(nc4)N

Canonical_SMILES ONC(=O)c1ccc(cc1)Cn1cc(nc(c1=O)N1CCCCC1)c1cnc(nc1)N

InChI 1/C21H23N7O3/c22-21-23-10-16(11-24-21)17-13-28(12-14-4-6-15(7-5-14)19(29)26-31)20(30)18(25-17)27-8-2-1-3-9-27/h4-7,10-11,13,31H,1-3,8-9,12H2,(H,26,29)(H2,22,23,24)/f/h26H,22H2

InChI_3D 1S/C21H23N7O3/c22-21-23-10-16(11-24-21)17-13-28(12-14-4-6-15(7-5-14)19(29)26-31)20(30)18(25-17)27-8-2-1-3-9-27/h4-7,10-11,13,31H,1-3,8-9,12H2,(H,26,29)(H2,22,23,24)

AuxInfo 1/1/N:16,17,18,3,4,1,2,19,20,5,6,21,11,9,8,7,12,13,15,14,10,27,22,23,24,28,26,25,30,29,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(23,24)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;;;s7d11;;s13;s8;;s16;s16;s17;s18;s9;s5d10;d6s10;s12d13;s11s14s21;s13s19s20;s10;s15;d14;d15;s28;s1;s2;s3;s4;s5;s6;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s27;s27;s28;s31;/rC:-2.6002,-5.5267,0;-.8652,-5.5267,0;-2.6002,-4.5215,0;-.8652,-4.5215,0;0,1.0051,0;.8674,-.4976,0;;-1.7327,-6.0242,0;-1.7327,-4.0138,0;1.7348,1.0051,0;-.8653,-1.5063,0;-.8653,-.5012,0;-2.6001,-.5012,0;-2.6001,-1.5063,0;-1.7327,-7.0242,0;-5.2051,1.0076,0;-4.3398,1.5089,0;-5.2094,.0076,0;-3.47,1.0051,0;-4.3396,-.4962,0;-1.7327,-3.0138,0;.8674,1.5126,0;1.7348,0,0;-1.7327,-.0036,0;-1.7327,-2.0138,0;-3.4655,0,0;3.2529,1.8757,0;-.8667,-7.5242,0;-3.4676,-2.0038,0;-2.5988,-7.5242,0;-.8667,-8.5242,0;-3.0329,-5.7773,0;-.4326,-5.7773,0;-3.034,-4.2728,0;-.4315,-4.2728,0;-.4337,1.2538,0;.8674,-.9976,0;-.4316,-1.755,0;-5.6977,.9219,0;-5.3759,1.4775,0;-4.6614,1.8918,0;-4.0183,1.8918,0;-5.3815,-.4619,0;-5.7015,.096,0;-3.2993,1.4751,0;-2.9774,.9196,0;-4.0202,-.8809,0;-4.6623,-.8782,0;-2.2327,-3.0138,0;-1.2327,-3.0138,0;3.2543,2.3757,0;3.6852,1.6245,0;-.4337,-7.2742,0;-.4337,-8.7742,0;

Duplicates CHEMBL5192159

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192159.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192159.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192159.sdf

Formula	C₂₁H₂₃N₇O₃
MW	421.46
InChIKey	XIEBRXUHRKHXRC-LKZWBKFGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	2.4772
PSA	139.26
MR	118.044
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.14874
PM7_Total_Energy_ev	-5076.9973
PM7_Electronic_Energy_ev	-42682.58383
PM7_Dipole_Debye	3.64558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.12
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	424.68
PM7_COSMO_Volue_cubic_ang	483.54
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	8.12
PM7_Energy_Gap_ev	7.245
PM7_Global_Hardness_ev	3.6225
PM7_Global_Softness_ev	0.27605244996549344
PM7_Chemical_Potential_ev	-4.4975
PM7_Electronigativity_ev	4.4975
PM7_Back_Donation_Energy_ev	-0.905625
PM7_Electrophilicity_ev	2.7919263285024156
OPENEYE_Name	4-[[5-(2-aminopyrimidin-5-yl)-2-oxo-3-(1-piperidyl)pyrazin-1-yl]methyl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1C(=O)NO)Cn2cc(nc(c2=O)N3CCCCC3)c4cnc(nc4)N
Canonical_SMILES	ONC(=O)c1ccc(cc1)Cn1cc(nc(c1=O)N1CCCCC1)c1cnc(nc1)N
InChI	1/C21H23N7O3/c22-21-23-10-16(11-24-21)17-13-28(12-14-4-6-15(7-5-14)19(29)26-31)20(30)18(25-17)27-8-2-1-3-9-27/h4-7,10-11,13,31H,1-3,8-9,12H2,(H,26,29)(H2,22,23,24)/f/h26H,22H2
InChI_3D	1S/C21H23N7O3/c22-21-23-10-16(11-24-21)17-13-28(12-14-4-6-15(7-5-14)19(29)26-31)20(30)18(25-17)27-8-2-1-3-9-27/h4-7,10-11,13,31H,1-3,8-9,12H2,(H,26,29)(H2,22,23,24)
AuxInfo	1/1/N:16,17,18,3,4,1,2,19,20,5,6,21,11,9,8,7,12,13,15,14,10,27,22,23,24,28,26,25,30,29,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(23,24)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;;;s7d11;;s13;s8;;s16;s16;s17;s18;s9;s5d10;d6s10;s12d13;s11s14s21;s13s19s20;s10;s15;d14;d15;s28;s1;s2;s3;s4;s5;s6;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s27;s27;s28;s31;/rC:-2.6002,-5.5267,0;-.8652,-5.5267,0;-2.6002,-4.5215,0;-.8652,-4.5215,0;0,1.0051,0;.8674,-.4976,0;;-1.7327,-6.0242,0;-1.7327,-4.0138,0;1.7348,1.0051,0;-.8653,-1.5063,0;-.8653,-.5012,0;-2.6001,-.5012,0;-2.6001,-1.5063,0;-1.7327,-7.0242,0;-5.2051,1.0076,0;-4.3398,1.5089,0;-5.2094,.0076,0;-3.47,1.0051,0;-4.3396,-.4962,0;-1.7327,-3.0138,0;.8674,1.5126,0;1.7348,0,0;-1.7327,-.0036,0;-1.7327,-2.0138,0;-3.4655,0,0;3.2529,1.8757,0;-.8667,-7.5242,0;-3.4676,-2.0038,0;-2.5988,-7.5242,0;-.8667,-8.5242,0;-3.0329,-5.7773,0;-.4326,-5.7773,0;-3.034,-4.2728,0;-.4315,-4.2728,0;-.4337,1.2538,0;.8674,-.9976,0;-.4316,-1.755,0;-5.6977,.9219,0;-5.3759,1.4775,0;-4.6614,1.8918,0;-4.0183,1.8918,0;-5.3815,-.4619,0;-5.7015,.096,0;-3.2993,1.4751,0;-2.9774,.9196,0;-4.0202,-.8809,0;-4.6623,-.8782,0;-2.2327,-3.0138,0;-1.2327,-3.0138,0;3.2543,2.3757,0;3.6852,1.6245,0;-.4337,-7.2742,0;-.4337,-8.7742,0;
Duplicates	CHEMBL5192159
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192159.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192159.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192159.sdf