CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190413_t0 (2532635)

Formula C₁₉H₂₀N₈O₄

MW 424.42

InChIKey MDGKLVOVIXQTJD-FUODBGTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.4

logP 0.7992

PSA 148.25

MR 110.013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.15794

PM7_Total_Energy_ev -5272.37912

PM7_Electronic_Energy_ev -40807.32744

PM7_Dipole_Debye 1.94335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -1.686

PM7_COSMO_Area_square_ang 430.96

PM7_COSMO_Volue_cubic_ang 472.9

PM7_Electron_Affinity_ev 1.686

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -5.4655

PM7_Electronigativity_ev 5.4655

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 3.951804504564096

OPENEYE_Name methyl 2-[4-[(4-hydroxy-2-pyrazol-1-yl-pyrimidine-5-carbonyl)amino]-1-piperidyl]pyrimidine-5-carboxylate

SMILES c1cnn(c1)c2ncc(c(n2)O)C(=O)NC3CCN(CC3)c4ncc(cn4)C(=O)OC

Canonical_SMILES COC(=O)c1cnc(nc1)N1CCC(CC1)NC(=O)c1cnc(nc1O)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/h24,29H

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;d9s10;s6s10s23;s11s16s17;s12s18;d12;d13;s9;s13s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s27;s30;/rC:3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;-7.547,.7444,0;-7.8395,-.9658,0;2.7108,2.4983,0;;-8.189,-.0289,0;.8674,-.4976,0;1.7348,1.0051,0;-6.2123,-.3637,0;-.8653,-.5012,0;-9.175,.1382,0;-3.8852,-1.6489,0;-3.5879,.0604,0;-4.8755,-1.4767,0;-4.5782,.2326,0;-3.2464,-.8795,0;-10.5092,1.2427,0;.8674,1.5126,0;-6.5555,.5808,0;-6.8543,-1.137,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;-5.2271,-.535,0;-1.732,-.0024,0;-.864,-1.5012,0;-9.8127,-.6321,0;.8674,-1.4976,0;-9.5232,1.0756,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;-7.7219,1.2129,0;-8.1589,-1.3505,0;2.3402,2.8338,0;-3.4511,-1.8971,0;-4.0546,-2.1193,0;-3.5886,.5604,0;-3.0955,.1474,0;-4.8733,-1.9767,0;-5.3673,-1.5666,0;-5.0108,.4833,0;-4.4074,.7026,0;-2.9237,-1.2614,0;-10.4256,1.7357,0;-10.5927,.7498,0;-11.0021,1.3263,0;-1.7327,.4976,0;1.3004,-1.7476,0;

Duplicates CHEMBL5190413_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190413_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190413_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190413_t0.sdf

Formula	C₁₉H₂₀N₈O₄
MW	424.42
InChIKey	MDGKLVOVIXQTJD-FUODBGTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.4
logP	0.7992
PSA	148.25
MR	110.013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.15794
PM7_Total_Energy_ev	-5272.37912
PM7_Electronic_Energy_ev	-40807.32744
PM7_Dipole_Debye	1.94335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-1.686
PM7_COSMO_Area_square_ang	430.96
PM7_COSMO_Volue_cubic_ang	472.9
PM7_Electron_Affinity_ev	1.686
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-5.4655
PM7_Electronigativity_ev	5.4655
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	3.951804504564096
OPENEYE_Name	methyl 2-[4-[(4-hydroxy-2-pyrazol-1-yl-pyrimidine-5-carbonyl)amino]-1-piperidyl]pyrimidine-5-carboxylate
SMILES	c1cnn(c1)c2ncc(c(n2)O)C(=O)NC3CCN(CC3)c4ncc(cn4)C(=O)OC
Canonical_SMILES	COC(=O)c1cnc(nc1)N1CCC(CC1)NC(=O)c1cnc(nc1O)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/h24,29H
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;d9s10;s6s10s23;s11s16s17;s12s18;d12;d13;s9;s13s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s27;s30;/rC:3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;-7.547,.7444,0;-7.8395,-.9658,0;2.7108,2.4983,0;;-8.189,-.0289,0;.8674,-.4976,0;1.7348,1.0051,0;-6.2123,-.3637,0;-.8653,-.5012,0;-9.175,.1382,0;-3.8852,-1.6489,0;-3.5879,.0604,0;-4.8755,-1.4767,0;-4.5782,.2326,0;-3.2464,-.8795,0;-10.5092,1.2427,0;.8674,1.5126,0;-6.5555,.5808,0;-6.8543,-1.137,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;-5.2271,-.535,0;-1.732,-.0024,0;-.864,-1.5012,0;-9.8127,-.6321,0;.8674,-1.4976,0;-9.5232,1.0756,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;-7.7219,1.2129,0;-8.1589,-1.3505,0;2.3402,2.8338,0;-3.4511,-1.8971,0;-4.0546,-2.1193,0;-3.5886,.5604,0;-3.0955,.1474,0;-4.8733,-1.9767,0;-5.3673,-1.5666,0;-5.0108,.4833,0;-4.4074,.7026,0;-2.9237,-1.2614,0;-10.4256,1.7357,0;-10.5927,.7498,0;-11.0021,1.3263,0;-1.7327,.4976,0;1.3004,-1.7476,0;
Duplicates	CHEMBL5190413_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190413_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190413_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190413_t0.sdf