CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190413_t1 (2532636)

Formula C₁₉H₂₀N₈O₄

MW 424.42

InChIKey MDGKLVOVIXQTJD-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.42

logP 0.3869

PSA 147.99

MR 110.815

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.3991

PM7_Total_Energy_ev -5272.39253

PM7_Electronic_Energy_ev -40825.80702

PM7_Dipole_Debye 5.27792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -1.776

PM7_COSMO_Area_square_ang 429.43

PM7_COSMO_Volue_cubic_ang 472.51

PM7_Electron_Affinity_ev 1.776

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -5.479

PM7_Electronigativity_ev 5.479

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 4.053394679989198

OPENEYE_Name methyl 2-[4-[(6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carbonyl)amino]-1-piperidyl]pyrimidine-5-carboxylate

SMILES c1cnn(c1)c2ncc(c(=O)[nH]2)C(=O)NC3CCN(CC3)c4ncc(cn4)C(=O)OC

Canonical_SMILES COC(=O)c1cnc(nc1)N1CCC(CC1)NC(=O)c1cnc([nH]c1=O)n1cccn1

InChI 1/C19H20N8O4/c1-31-17(30)12-9-20-18(21-10-12)26-7-3-13(4-8-26)24-15(28)14-11-22-19(25-16(14)29)27-6-2-5-23-27/h2,5-6,9-11,13H,3-4,7-8H2,1H3,(H,24,28)(H,22,25,29)/f/h24-25H

InChI_3D 1S/C19H20N8O4/c1-31-17(30)12-9-20-18(21-10-12)26-7-3-13(4-8-26)24-15(28)14-11-22-19(25-16(14)29)27-6-2-5-23-27/h2,5-6,9-11,13H,3-4,7-8H2,1H3,(H,24,28)(H,22,25,29)

AuxInfo 1/1/N:19,1,14,15,2,6,16,17,4,5,3,8,18,7,12,9,13,11,10,21,22,20,23,27,24,26,25,28,30,29,31/E:(3,4)(7,8)(9,10)(20,21)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;d1;d3;d4s5;s7;;;s7;s8;;;s14;s15;s14s15;;s3d10;s4d11;d5s11;d2;s9s10;s6s10s23;s11s16s17;s12s18;d12;d13;d9;s13s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s24;s27;/rC:3.6908,2.705,0;4.1872,1.837,0;.8674,-.4976,0;-4.732,-6.3271,0;-3.0996,-6.9153,0;2.7108,2.4983,0;;-4.0834,-7.0949,0;0,1.0051,0;1.7348,1.0051,0;-3.4067,-5.2076,0;-.8653,-.5012,0;-4.421,-8.0362,0;-1.7329,-3.1422,0;-3.3636,-2.5495,0;-2.0763,-4.0869,0;-3.707,-3.4942,0;-2.3783,-2.3783,0;-4.1122,-9.7405,0;1.7348,0,0;-4.3968,-5.3796,0;-2.7581,-5.9754,0;3.5192,1.0923,0;.8674,1.5126,0;2.6023,1.5026,0;-3.0651,-4.2677,0;-.864,-1.5012,0;-1.732,-.0024,0;-5.405,-8.2144,0;-.8675,1.5026,0;-3.7746,-8.7992,0;3.8954,3.1612,0;4.6844,1.7842,0;.8674,-.9976,0;-5.2238,-6.4169,0;-2.777,-7.2972,0;2.3402,2.8338,0;-1.4124,-2.7584,0;-1.2996,-3.3916,0;-3.8559,-2.4624,0;-3.3628,-2.0495,0;-1.5837,-4.1726,0;-2.0742,-4.5869,0;-4.0297,-3.8761,0;-4.1396,-3.2435,0;-2.549,-1.9084,0;-3.6416,-9.9093,0;-4.281,-10.2111,0;-4.5829,-9.5717,0;.8674,2.0126,0;-.4306,-1.7506,0;

Duplicates CHEMBL5190413_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190413_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190413_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190413_t1.sdf

Formula	C₁₉H₂₀N₈O₄
MW	424.42
InChIKey	MDGKLVOVIXQTJD-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.42
logP	0.3869
PSA	147.99
MR	110.815
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.3991
PM7_Total_Energy_ev	-5272.39253
PM7_Electronic_Energy_ev	-40825.80702
PM7_Dipole_Debye	5.27792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-1.776
PM7_COSMO_Area_square_ang	429.43
PM7_COSMO_Volue_cubic_ang	472.51
PM7_Electron_Affinity_ev	1.776
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-5.479
PM7_Electronigativity_ev	5.479
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	4.053394679989198
OPENEYE_Name	methyl 2-[4-[(6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carbonyl)amino]-1-piperidyl]pyrimidine-5-carboxylate
SMILES	c1cnn(c1)c2ncc(c(=O)[nH]2)C(=O)NC3CCN(CC3)c4ncc(cn4)C(=O)OC
Canonical_SMILES	COC(=O)c1cnc(nc1)N1CCC(CC1)NC(=O)c1cnc([nH]c1=O)n1cccn1
InChI	1/C19H20N8O4/c1-31-17(30)12-9-20-18(21-10-12)26-7-3-13(4-8-26)24-15(28)14-11-22-19(25-16(14)29)27-6-2-5-23-27/h2,5-6,9-11,13H,3-4,7-8H2,1H3,(H,24,28)(H,22,25,29)/f/h24-25H
InChI_3D	1S/C19H20N8O4/c1-31-17(30)12-9-20-18(21-10-12)26-7-3-13(4-8-26)24-15(28)14-11-22-19(25-16(14)29)27-6-2-5-23-27/h2,5-6,9-11,13H,3-4,7-8H2,1H3,(H,24,28)(H,22,25,29)
AuxInfo	1/1/N:19,1,14,15,2,6,16,17,4,5,3,8,18,7,12,9,13,11,10,21,22,20,23,27,24,26,25,28,30,29,31/E:(3,4)(7,8)(9,10)(20,21)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;d1;d3;d4s5;s7;;;s7;s8;;;s14;s15;s14s15;;s3d10;s4d11;d5s11;d2;s9s10;s6s10s23;s11s16s17;s12s18;d12;d13;d9;s13s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s24;s27;/rC:3.6908,2.705,0;4.1872,1.837,0;.8674,-.4976,0;-4.732,-6.3271,0;-3.0996,-6.9153,0;2.7108,2.4983,0;;-4.0834,-7.0949,0;0,1.0051,0;1.7348,1.0051,0;-3.4067,-5.2076,0;-.8653,-.5012,0;-4.421,-8.0362,0;-1.7329,-3.1422,0;-3.3636,-2.5495,0;-2.0763,-4.0869,0;-3.707,-3.4942,0;-2.3783,-2.3783,0;-4.1122,-9.7405,0;1.7348,0,0;-4.3968,-5.3796,0;-2.7581,-5.9754,0;3.5192,1.0923,0;.8674,1.5126,0;2.6023,1.5026,0;-3.0651,-4.2677,0;-.864,-1.5012,0;-1.732,-.0024,0;-5.405,-8.2144,0;-.8675,1.5026,0;-3.7746,-8.7992,0;3.8954,3.1612,0;4.6844,1.7842,0;.8674,-.9976,0;-5.2238,-6.4169,0;-2.777,-7.2972,0;2.3402,2.8338,0;-1.4124,-2.7584,0;-1.2996,-3.3916,0;-3.8559,-2.4624,0;-3.3628,-2.0495,0;-1.5837,-4.1726,0;-2.0742,-4.5869,0;-4.0297,-3.8761,0;-4.1396,-3.2435,0;-2.549,-1.9084,0;-3.6416,-9.9093,0;-4.281,-10.2111,0;-4.5829,-9.5717,0;.8674,2.0126,0;-.4306,-1.7506,0;
Duplicates	CHEMBL5190413_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190413_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190413_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190413_t1.sdf