CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103558_t0 (3663)

Formula C₂₅H₂₉N₇O₃

MW 475.55

InChIKey LDRWRZMQGSNUOM-ONCAEJJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 5.6047

PSA 159.82

MR 141.204

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.20678

PM7_Total_Energy_ev -5649.22154

PM7_Electronic_Energy_ev -50543.22069

PM7_Dipole_Debye 1.26035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 482.15

PM7_COSMO_Volue_cubic_ang 568.5

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 3.039172806793513

OPENEYE_Name [4-[[4-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-nitro-anilino]methyl]phenyl]-(1-piperidyl)methanone

SMILES c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])NCc3ccc(cc3)C(=O)N4CCCCC4

Canonical_SMILES CCc1nc(N)nc(c1c1ccc(c(c1)[N](=O)O)NCc1ccc(cc1)C(=O)N1CCCCC1)N

InChI 1/C25H29N7O3/c1-2-19-22(23(26)30-25(27)29-19)18-10-11-20(21(14-18)32(34)35)28-15-16-6-8-17(9-7-16)24(33)31-12-4-3-5-13-31/h6-11,14,28H,2-5,12-13,15H2,1H3,(H4,26,27,29,30)/f/h26-27H2

InChI_3D 1S/C25H30N7O3/c1-2-19-22(23(26)30-25(27)29-19)18-10-11-20(21(14-18)32(34)35)28-15-16-6-8-17(9-7-16)24(33)31-12-4-3-5-13-31/h6-11,14,28H,2-5,12-13,15H2,1H3,(H,34,35)(H4,26,27,29,30)

AuxInfo 1/1/N:23,25,18,19,20,4,5,2,3,1,6,21,22,7,24,11,10,8,14,12,13,9,15,17,16,29,30,31,26,27,28,32,34,33,35/E:(4,5)(6,7)(8,9)(12,13)(34,35)/F:m/E:m/CRV:32.5/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;s18;s18;s19;s20;;s11;s14s23;s14d16;d15s16;s17s21s22;s15;s16;s12s24;s13;s32;d17;d32;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s29;s30;s30;s31;/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;-4.0793,-8.1473,0;-1.4636,-9.6374,0;-2.3253,-10.1449,0;-1.4665,-8.6373,0;-3.1987,-9.6473,0;-2.3399,-8.1398,0;-1.7349,2.0001,0;-4.1069,-3.387,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;-3.2104,-8.6423,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.1126,-2.387,0;-4.1257,-.3793,0;-4.9903,-.8818,0;-4.9424,-8.6523,0;-4.1286,.6207,0;-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;-.9716,-9.5482,0;-1.2894,-10.1061,0;-2.0009,-10.5254,0;-2.6441,-10.5301,0;-1.2977,-8.1667,0;-.9737,-8.7223,0;-3.366,-10.1185,0;-3.6919,-9.5653,0;-2.662,-7.7574,0;-2.0199,-7.7555,0;-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 CHEMBL103558_t0;CHEMBL103558_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103558_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103558_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103558_t0.sdf

Formula	C₂₅H₂₉N₇O₃
MW	475.55
InChIKey	LDRWRZMQGSNUOM-ONCAEJJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	5.6047
PSA	159.82
MR	141.204
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.20678
PM7_Total_Energy_ev	-5649.22154
PM7_Electronic_Energy_ev	-50543.22069
PM7_Dipole_Debye	1.26035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	482.15
PM7_COSMO_Volue_cubic_ang	568.5
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	3.039172806793513
OPENEYE_Name	[4-[[4-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-nitro-anilino]methyl]phenyl]-(1-piperidyl)methanone
SMILES	c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])NCc3ccc(cc3)C(=O)N4CCCCC4
Canonical_SMILES	CCc1nc(N)nc(c1c1ccc(c(c1)[N](=O)O)NCc1ccc(cc1)C(=O)N1CCCCC1)N
InChI	1/C25H29N7O3/c1-2-19-22(23(26)30-25(27)29-19)18-10-11-20(21(14-18)32(34)35)28-15-16-6-8-17(9-7-16)24(33)31-12-4-3-5-13-31/h6-11,14,28H,2-5,12-13,15H2,1H3,(H4,26,27,29,30)/f/h26-27H2
InChI_3D	1S/C25H30N7O3/c1-2-19-22(23(26)30-25(27)29-19)18-10-11-20(21(14-18)32(34)35)28-15-16-6-8-17(9-7-16)24(33)31-12-4-3-5-13-31/h6-11,14,28H,2-5,12-13,15H2,1H3,(H,34,35)(H4,26,27,29,30)
AuxInfo	1/1/N:23,25,18,19,20,4,5,2,3,1,6,21,22,7,24,11,10,8,14,12,13,9,15,17,16,29,30,31,26,27,28,32,34,33,35/E:(4,5)(6,7)(8,9)(12,13)(34,35)/F:m/E:m/CRV:32.5/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;s18;s18;s19;s20;;s11;s14s23;s14d16;d15s16;s17s21s22;s15;s16;s12s24;s13;s32;d17;d32;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s29;s30;s30;s31;/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;-4.0793,-8.1473,0;-1.4636,-9.6374,0;-2.3253,-10.1449,0;-1.4665,-8.6373,0;-3.1987,-9.6473,0;-2.3399,-8.1398,0;-1.7349,2.0001,0;-4.1069,-3.387,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;-3.2104,-8.6423,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.1126,-2.387,0;-4.1257,-.3793,0;-4.9903,-.8818,0;-4.9424,-8.6523,0;-4.1286,.6207,0;-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;-.9716,-9.5482,0;-1.2894,-10.1061,0;-2.0009,-10.5254,0;-2.6441,-10.5301,0;-1.2977,-8.1667,0;-.9737,-8.7223,0;-3.366,-10.1185,0;-3.6919,-9.5653,0;-2.662,-7.7574,0;-2.0199,-7.7555,0;-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	CHEMBL103558_t0;CHEMBL103558_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103558_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103558_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103558_t0.sdf