CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103981_t0 (4098)

Formula C₂₀H₂₀N₆O₄

MW 408.42

InChIKey MZSLFJYHWQGRQW-RUKUYOSGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 4.7389

PSA 176.81

MR 114.043

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.1904

PM7_Total_Energy_ev -5022.45999

PM7_Electronic_Energy_ev -39725.20134

PM7_Dipole_Debye 4.26101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -1.137

PM7_COSMO_Area_square_ang 411.87

PM7_COSMO_Volue_cubic_ang 467.97

PM7_Electron_Affinity_ev 1.137

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 7.715

PM7_Global_Hardness_ev 3.8575

PM7_Global_Softness_ev 0.2592352559948153

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -0.964375

PM7_Electrophilicity_ev 3.2333156513285806

OPENEYE_Name 4-[[4-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-nitro-anilino]methyl]benzoic acid

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

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

InChI 1/C20H20N6O4/c1-2-14-17(18(21)25-20(22)24-14)13-7-8-15(16(9-13)26(29)30)23-10-11-3-5-12(6-4-11)19(27)28/h3-9,23H,2,10H2,1H3,(H,27,28)(H4,21,22,24,25)/f/h27H,21-22H2

InChI_3D 1S/C20H21N6O4/c1-2-14-17(18(21)25-20(22)24-14)13-7-8-15(16(9-13)26(29)30)23-10-11-3-5-12(6-4-11)19(27)28/h3-9,23H,2,10H2,1H3,(H,27,28)(H,29,30)(H4,21,22,24,25)

AuxInfo 1/1/N:18,20,4,5,2,3,1,6,7,19,11,10,8,14,12,13,9,15,17,16,23,24,25,21,22,26,28,30,27,29/E:(3,4)(5,6)(27,28)(29,30)/F:18,20,4,5,2,3,1,6,7,19,11,10,8,14,12,13,9,15,17,16,23,24,25,21,22,26,30,28,27,29/E:(3,4)(5,6)(29,30)/CRV:26.5/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;s11;s14s18;s14d16;d15s16;s15;s16;s12s19;s13;s26;d17;d26;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s20;s20;s23;s23;s24;s24;s25;s30;/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;-4.0837,-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;-4.9468,-7.9023,0;-4.1286,.6207,0;-3.2148,-7.8923,0;-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;-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;-3.2119,-8.3923,0;

Duplicates CHEMBL103981_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103981_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103981_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103981_t0.sdf

Formula	C₂₀H₂₀N₆O₄
MW	408.42
InChIKey	MZSLFJYHWQGRQW-RUKUYOSGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	4.7389
PSA	176.81
MR	114.043
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.1904
PM7_Total_Energy_ev	-5022.45999
PM7_Electronic_Energy_ev	-39725.20134
PM7_Dipole_Debye	4.26101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-1.137
PM7_COSMO_Area_square_ang	411.87
PM7_COSMO_Volue_cubic_ang	467.97
PM7_Electron_Affinity_ev	1.137
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	7.715
PM7_Global_Hardness_ev	3.8575
PM7_Global_Softness_ev	0.2592352559948153
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-0.964375
PM7_Electrophilicity_ev	3.2333156513285806
OPENEYE_Name	4-[[4-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-nitro-anilino]methyl]benzoic acid
SMILES	c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])NCc3ccc(cc3)C(=O)O
Canonical_SMILES	CCc1nc(N)nc(c1c1ccc(c(c1)[N](=O)O)NCc1ccc(cc1)C(=O)O)N
InChI	1/C20H20N6O4/c1-2-14-17(18(21)25-20(22)24-14)13-7-8-15(16(9-13)26(29)30)23-10-11-3-5-12(6-4-11)19(27)28/h3-9,23H,2,10H2,1H3,(H,27,28)(H4,21,22,24,25)/f/h27H,21-22H2
InChI_3D	1S/C20H21N6O4/c1-2-14-17(18(21)25-20(22)24-14)13-7-8-15(16(9-13)26(29)30)23-10-11-3-5-12(6-4-11)19(27)28/h3-9,23H,2,10H2,1H3,(H,27,28)(H,29,30)(H4,21,22,24,25)
AuxInfo	1/1/N:18,20,4,5,2,3,1,6,7,19,11,10,8,14,12,13,9,15,17,16,23,24,25,21,22,26,28,30,27,29/E:(3,4)(5,6)(27,28)(29,30)/F:18,20,4,5,2,3,1,6,7,19,11,10,8,14,12,13,9,15,17,16,23,24,25,21,22,26,30,28,27,29/E:(3,4)(5,6)(29,30)/CRV:26.5/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;s11;s14s18;s14d16;d15s16;s15;s16;s12s19;s13;s26;d17;d26;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s20;s20;s23;s23;s24;s24;s25;s30;/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;-4.0837,-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;-4.9468,-7.9023,0;-4.1286,.6207,0;-3.2148,-7.8923,0;-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;-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;-3.2119,-8.3923,0;
Duplicates	CHEMBL103981_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103981_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103981_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103981_t0.sdf