CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102418_t0 (2568)

Formula C₂₂H₂₅N₇O₃

MW 435.48

InChIKey WAUZDXGKLHLLSG-QMOSVGRRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

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 0.96

logP 4.7425

PSA 159.82

MR 124.982

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.30901

PM7_Total_Energy_ev -5225.95265

PM7_Electronic_Energy_ev -47635.66436

PM7_Dipole_Debye 3.9463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 413.09

PM7_COSMO_Volue_cubic_ang 533.81

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 2.821047955577991

OPENEYE_Name 4-[[4-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-~{N}-methyl-2-nitro-anilino]methyl]-~{N}-methyl-benzamide

SMILES c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])N(C)Cc3ccc(cc3)C(=O)NC

Canonical_SMILES CCc1nc(N)nc(c1c1ccc(c(c1)[N](=O)O)N(Cc1ccc(cc1)C(=O)NC)C)N

InChI 1/C22H25N7O3/c1-4-16-19(20(23)27-22(24)26-16)15-9-10-17(18(11-15)29(31)32)28(3)12-13-5-7-14(8-6-13)21(30)25-2/h5-11H,4,12H2,1-3H3,(H,25,30)(H4,23,24,26,27)/f/h25H,23-24H2

InChI_3D 1S/C22H26N7O3/c1-4-16-19(20(23)27-22(24)26-16)15-9-10-17(18(11-15)29(31)32)28(3)12-13-5-7-14(8-6-13)21(30)25-2/h5-11H,4,12H2,1-3H3,(H,25,30)(H,31,32)(H4,23,24,26,27)

AuxInfo 1/1/N:18,19,20,22,4,5,2,3,1,6,7,21,11,10,8,14,12,13,9,15,17,16,25,26,27,23,24,28,29,31,30,32/E:(5,6)(7,8)(31,32)/F:m/E:m/CRV:29.5/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;;;s11;s14s18;s14d16;d15s16;s15;s16;s17s19;s12s20s21;s13;s29;d17;d29;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s25;s26;s26;s27;/rC:-1.5144,-1.8771,0;-7.383,-.2731,0;-8.2417,-1.7807,0;-6.5095,-.7707,0;-7.3683,-2.2782,0;-2.3776,-2.3821,0;-2.3863,-.377,0;-1.5143,-.8771,0;;-8.2446,-.7806,0;-6.4978,-1.7758,0;-3.2495,-1.882,0;-3.2583,-.8769,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-9.1135,-.2857,0;-1.7349,2.0001,0;-9.9882,1.2093,0;-4.7542,-3.7657,0;-5.6289,-2.2707,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-9.1193,.7143,0;-4.76,-2.7657,0;-4.1257,-.3793,0;-4.9903,-.8818,0;-9.9767,-.7907,0;-4.1286,.6207,0;-1.0807,-2.1259,0;-7.3866,.2269,0;-8.6737,-2.0325,0;-6.0787,-.5169,0;-7.3669,-2.7782,0;-2.3754,-2.8821,0;-2.3862,.123,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-9.7407,1.6438,0;-10.2357,.7749,0;-10.4227,1.4568,0;-4.2542,-3.7628,0;-5.2542,-3.7686,0;-4.7513,-4.2657,0;-5.3814,-1.8363,0;-5.8764,-2.7052,0;-.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;-8.6878,.9668,0;

Duplicates CHEMBL102418_t0;CHEMBL102418_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102418_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102418_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102418_t0.sdf

Formula	C₂₂H₂₅N₇O₃
MW	435.48
InChIKey	WAUZDXGKLHLLSG-QMOSVGRRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
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	0.96
logP	4.7425
PSA	159.82
MR	124.982
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.30901
PM7_Total_Energy_ev	-5225.95265
PM7_Electronic_Energy_ev	-47635.66436
PM7_Dipole_Debye	3.9463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	413.09
PM7_COSMO_Volue_cubic_ang	533.81
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	2.821047955577991
OPENEYE_Name	4-[[4-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-~{N}-methyl-2-nitro-anilino]methyl]-~{N}-methyl-benzamide
SMILES	c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])N(C)Cc3ccc(cc3)C(=O)NC
Canonical_SMILES	CCc1nc(N)nc(c1c1ccc(c(c1)[N](=O)O)N(Cc1ccc(cc1)C(=O)NC)C)N
InChI	1/C22H25N7O3/c1-4-16-19(20(23)27-22(24)26-16)15-9-10-17(18(11-15)29(31)32)28(3)12-13-5-7-14(8-6-13)21(30)25-2/h5-11H,4,12H2,1-3H3,(H,25,30)(H4,23,24,26,27)/f/h25H,23-24H2
InChI_3D	1S/C22H26N7O3/c1-4-16-19(20(23)27-22(24)26-16)15-9-10-17(18(11-15)29(31)32)28(3)12-13-5-7-14(8-6-13)21(30)25-2/h5-11H,4,12H2,1-3H3,(H,25,30)(H,31,32)(H4,23,24,26,27)
AuxInfo	1/1/N:18,19,20,22,4,5,2,3,1,6,7,21,11,10,8,14,12,13,9,15,17,16,25,26,27,23,24,28,29,31,30,32/E:(5,6)(7,8)(31,32)/F:m/E:m/CRV:29.5/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;;;s11;s14s18;s14d16;d15s16;s15;s16;s17s19;s12s20s21;s13;s29;d17;d29;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s25;s26;s26;s27;/rC:-1.5144,-1.8771,0;-7.383,-.2731,0;-8.2417,-1.7807,0;-6.5095,-.7707,0;-7.3683,-2.2782,0;-2.3776,-2.3821,0;-2.3863,-.377,0;-1.5143,-.8771,0;;-8.2446,-.7806,0;-6.4978,-1.7758,0;-3.2495,-1.882,0;-3.2583,-.8769,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-9.1135,-.2857,0;-1.7349,2.0001,0;-9.9882,1.2093,0;-4.7542,-3.7657,0;-5.6289,-2.2707,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-9.1193,.7143,0;-4.76,-2.7657,0;-4.1257,-.3793,0;-4.9903,-.8818,0;-9.9767,-.7907,0;-4.1286,.6207,0;-1.0807,-2.1259,0;-7.3866,.2269,0;-8.6737,-2.0325,0;-6.0787,-.5169,0;-7.3669,-2.7782,0;-2.3754,-2.8821,0;-2.3862,.123,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-9.7407,1.6438,0;-10.2357,.7749,0;-10.4227,1.4568,0;-4.2542,-3.7628,0;-5.2542,-3.7686,0;-4.7513,-4.2657,0;-5.3814,-1.8363,0;-5.8764,-2.7052,0;-.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;-8.6878,.9668,0;
Duplicates	CHEMBL102418_t0;CHEMBL102418_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102418_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102418_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102418_t0.sdf