CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105526_t0 (5733)

Formula C₂₂H₂₄N₆O₄

MW 436.47

InChIKey QXVXOUIRQQOBDX-JGGWPSDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 5.0861

PSA 157.97

MR 121.72

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.3077

PM7_Total_Energy_ev -5321.36848

PM7_Electronic_Energy_ev -44370.34017

PM7_Dipole_Debye 3.21981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 441.67

PM7_COSMO_Volue_cubic_ang 507.42

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 2.8907829586101177

OPENEYE_Name 5-[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylamino]-3-nitro-phenyl]-6-ethyl-pyrimidine-2,4-diamine

SMILES c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])NCc3ccc(cc3)C4OCCO4

Canonical_SMILES CCc1nc(N)nc(c1c1ccc(c(c1)[N](=O)O)NCc1ccc(cc1)C1OCCO1)N

InChI 1/C22H24N6O4/c1-2-16-19(20(23)27-22(24)26-16)15-7-8-17(18(11-15)28(29)30)25-12-13-3-5-14(6-4-13)21-31-9-10-32-21/h3-8,11,21,25H,2,9-10,12H2,1H3,(H4,23,24,26,27)/f/h23-24H2

InChI_3D 1S/C22H25N6O4/c1-2-16-19(20(23)27-22(24)26-16)15-7-8-17(18(11-15)28(29)30)25-12-13-3-5-14(6-4-13)21-31-9-10-32-21/h3-8,11,21,25H,2,9-10,12H2,1H3,(H,29,30)(H4,23,24,26,27)

AuxInfo 1/1/N:20,22,4,5,2,3,1,6,17,18,7,21,11,10,8,14,12,13,9,15,19,16,25,26,27,23,24,28,29,30,31,32/E:(3,4)(5,6)(9,10)(29,30)(31,32)/F:m/E:m/CRV:28.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;;s17;s10;;s11;s14s20;s14d16;d15s16;s15;s16;s12s21;s13;s28;d28;s17s19;s18s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;s25;s26;s26;s27;/rC:-1.5144,-1.8771,0;-4.9598,-5.9048,0;-3.2248,-5.8948,0;-4.9656,-4.8996,0;-3.2306,-4.8896,0;-2.3776,-2.3821,0;-2.3863,-.377,0;-1.5143,-.8771,0;;-4.0894,-6.3973,0;-4.1011,-4.3869,0;-3.2495,-1.882,0;-3.2583,-.8769,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.7348,-8.8827,0;-5.4807,-8.2166,0;-4.0837,-7.3973,0;-1.7349,2.0001,0;-4.1069,-3.387,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.1126,-2.387,0;-4.1257,-.3793,0;-4.9903,-.8818,0;-4.1286,.6207,0;-3.871,-8.3761,0;-5.0833,-7.2987,0;-1.0807,-2.1259,0;-5.391,-6.158,0;-2.7907,-6.1429,0;-5.4008,-4.6534,0;-2.7983,-4.6384,0;-2.3754,-2.8821,0;-2.3862,.123,0;-4.4385,-9.2854,0;-5.1047,-9.2191,0;-5.7721,-8.6229,0;-5.9158,-7.9701,0;-3.5867,-7.3425,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-4.6068,-3.3898,0;-3.6069,-3.3841,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;-4.5471,-2.1395,0;

Duplicates CHEMBL105526_t0;CHEMBL105526_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105526_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105526_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105526_t0.sdf

Formula	C₂₂H₂₄N₆O₄
MW	436.47
InChIKey	QXVXOUIRQQOBDX-JGGWPSDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	5.0861
PSA	157.97
MR	121.72
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.3077
PM7_Total_Energy_ev	-5321.36848
PM7_Electronic_Energy_ev	-44370.34017
PM7_Dipole_Debye	3.21981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	441.67
PM7_COSMO_Volue_cubic_ang	507.42
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	2.8907829586101177
OPENEYE_Name	5-[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylamino]-3-nitro-phenyl]-6-ethyl-pyrimidine-2,4-diamine
SMILES	c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])NCc3ccc(cc3)C4OCCO4
Canonical_SMILES	CCc1nc(N)nc(c1c1ccc(c(c1)[N](=O)O)NCc1ccc(cc1)C1OCCO1)N
InChI	1/C22H24N6O4/c1-2-16-19(20(23)27-22(24)26-16)15-7-8-17(18(11-15)28(29)30)25-12-13-3-5-14(6-4-13)21-31-9-10-32-21/h3-8,11,21,25H,2,9-10,12H2,1H3,(H4,23,24,26,27)/f/h23-24H2
InChI_3D	1S/C22H25N6O4/c1-2-16-19(20(23)27-22(24)26-16)15-7-8-17(18(11-15)28(29)30)25-12-13-3-5-14(6-4-13)21-31-9-10-32-21/h3-8,11,21,25H,2,9-10,12H2,1H3,(H,29,30)(H4,23,24,26,27)
AuxInfo	1/1/N:20,22,4,5,2,3,1,6,17,18,7,21,11,10,8,14,12,13,9,15,19,16,25,26,27,23,24,28,29,30,31,32/E:(3,4)(5,6)(9,10)(29,30)(31,32)/F:m/E:m/CRV:28.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;;s17;s10;;s11;s14s20;s14d16;d15s16;s15;s16;s12s21;s13;s28;d28;s17s19;s18s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;s25;s26;s26;s27;/rC:-1.5144,-1.8771,0;-4.9598,-5.9048,0;-3.2248,-5.8948,0;-4.9656,-4.8996,0;-3.2306,-4.8896,0;-2.3776,-2.3821,0;-2.3863,-.377,0;-1.5143,-.8771,0;;-4.0894,-6.3973,0;-4.1011,-4.3869,0;-3.2495,-1.882,0;-3.2583,-.8769,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.7348,-8.8827,0;-5.4807,-8.2166,0;-4.0837,-7.3973,0;-1.7349,2.0001,0;-4.1069,-3.387,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.1126,-2.387,0;-4.1257,-.3793,0;-4.9903,-.8818,0;-4.1286,.6207,0;-3.871,-8.3761,0;-5.0833,-7.2987,0;-1.0807,-2.1259,0;-5.391,-6.158,0;-2.7907,-6.1429,0;-5.4008,-4.6534,0;-2.7983,-4.6384,0;-2.3754,-2.8821,0;-2.3862,.123,0;-4.4385,-9.2854,0;-5.1047,-9.2191,0;-5.7721,-8.6229,0;-5.9158,-7.9701,0;-3.5867,-7.3425,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-4.6068,-3.3898,0;-3.6069,-3.3841,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;-4.5471,-2.1395,0;
Duplicates	CHEMBL105526_t0;CHEMBL105526_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105526_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105526_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105526_t0.sdf