CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102850_t0 (2959)

Formula C₂₁H₂₂N₆O₄

MW 422.44

InChIKey YLNLGHQMRMWPSK-SWMXLKDMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 4.6902

PSA 168.02

MR 118.945

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.73892

PM7_Total_Energy_ev -5171.81033

PM7_Electronic_Energy_ev -45063.72644

PM7_Dipole_Debye 4.32605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 395.05

PM7_COSMO_Volue_cubic_ang 507.21

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -4.8625

PM7_Electronigativity_ev 4.8625

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 3.0100453532781666

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

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

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

InChI 1/C21H22N6O4/c1-3-15-18(19(22)25-21(23)24-15)14-8-9-16(17(10-14)27(30)31)26(2)11-12-4-6-13(7-5-12)20(28)29/h4-10H,3,11H2,1-2H3,(H,28,29)(H4,22,23,24,25)/f/h28H,22-23H2

InChI_3D 1S/C21H23N6O4/c1-3-15-18(19(22)25-21(23)24-15)14-8-9-16(17(10-14)27(30)31)26(2)11-12-4-6-13(7-5-12)20(28)29/h4-10H,3,11H2,1-2H3,(H,28,29)(H,30,31)(H4,22,23,24,25)

AuxInfo 1/1/N:18,19,21,4,5,2,3,1,6,7,20,11,10,8,14,12,13,9,15,17,16,24,25,22,23,26,27,29,31,28,30/E:(4,5)(6,7)(28,29)(30,31)/F:18,19,21,4,5,2,3,1,6,7,20,11,10,8,14,12,13,9,15,17,16,24,25,22,23,26,27,31,29,28,30/E:(4,5)(6,7)(30,31)/CRV:27.5/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;;s11;s14s18;s14d16;d15s16;s15;s16;s12s19s20;s13;s27;d17;d27;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;s25;s25;s31;/rC:-1.7328,-.0036,0;-6.0689,.5119,0;-6.9409,-.988,0;-5.1999,.0067,0;-6.0719,-1.4932,0;-2.6003,-.5011,0;-.8654,-1.5064,0;-.8653,-.5012,0;;-6.935,.012,0;-5.197,-.9984,0;-2.6004,-1.5063,0;-1.7329,-2.014,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-7.7995,.5146,0;-2.3855,2.3732,0;-3.471,-3.0037,0;-4.3324,-1.501,0;-1.5181,1.8757,0;.8674,1.5126,0;1.7348,0,0;.8674,-2.2476,0;3.2529,1.8757,0;-3.4679,-2.0037,0;-1.7331,-3.764,0;-2.5991,-4.264,0;-7.7965,1.5146,0;-.8671,-4.2641,0;-8.667,.0172,0;-1.7328,.4964,0;-6.0681,1.0119,0;-7.375,-1.2361,0;-4.7668,.2567,0;-6.0749,-1.9932,0;-3.033,-.2504,0;-.4317,-1.7551,0;-2.6343,1.9395,0;-2.1368,2.8069,0;-2.8193,2.622,0;-2.971,-3.0052,0;-3.9709,-3.0021,0;-3.4725,-3.5037,0;-4.0811,-1.0688,0;-4.5838,-1.9333,0;-1.2693,2.3095,0;-1.7668,1.442,0;1.3004,-2.4976,0;.4344,-2.4976,0;3.2543,2.3757,0;3.6852,1.6245,0;-9.0993,.2685,0;

Duplicates CHEMBL102850_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102850_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102850_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102850_t0.sdf

Formula	C₂₁H₂₂N₆O₄
MW	422.44
InChIKey	YLNLGHQMRMWPSK-SWMXLKDMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	4.6902
PSA	168.02
MR	118.945
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.73892
PM7_Total_Energy_ev	-5171.81033
PM7_Electronic_Energy_ev	-45063.72644
PM7_Dipole_Debye	4.32605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	395.05
PM7_COSMO_Volue_cubic_ang	507.21
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-4.8625
PM7_Electronigativity_ev	4.8625
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	3.0100453532781666
OPENEYE_Name	4-[[4-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-~{N}-methyl-2-nitro-anilino]methyl]benzoic acid
SMILES	c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])N(C)Cc3ccc(cc3)C(=O)O
Canonical_SMILES	CCc1nc(N)nc(c1c1ccc(c(c1)[N](=O)O)N(Cc1ccc(cc1)C(=O)O)C)N
InChI	1/C21H22N6O4/c1-3-15-18(19(22)25-21(23)24-15)14-8-9-16(17(10-14)27(30)31)26(2)11-12-4-6-13(7-5-12)20(28)29/h4-10H,3,11H2,1-2H3,(H,28,29)(H4,22,23,24,25)/f/h28H,22-23H2
InChI_3D	1S/C21H23N6O4/c1-3-15-18(19(22)25-21(23)24-15)14-8-9-16(17(10-14)27(30)31)26(2)11-12-4-6-13(7-5-12)20(28)29/h4-10H,3,11H2,1-2H3,(H,28,29)(H,30,31)(H4,22,23,24,25)
AuxInfo	1/1/N:18,19,21,4,5,2,3,1,6,7,20,11,10,8,14,12,13,9,15,17,16,24,25,22,23,26,27,29,31,28,30/E:(4,5)(6,7)(28,29)(30,31)/F:18,19,21,4,5,2,3,1,6,7,20,11,10,8,14,12,13,9,15,17,16,24,25,22,23,26,27,31,29,28,30/E:(4,5)(6,7)(30,31)/CRV:27.5/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;;s11;s14s18;s14d16;d15s16;s15;s16;s12s19s20;s13;s27;d17;d27;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;s25;s25;s31;/rC:-1.7328,-.0036,0;-6.0689,.5119,0;-6.9409,-.988,0;-5.1999,.0067,0;-6.0719,-1.4932,0;-2.6003,-.5011,0;-.8654,-1.5064,0;-.8653,-.5012,0;;-6.935,.012,0;-5.197,-.9984,0;-2.6004,-1.5063,0;-1.7329,-2.014,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-7.7995,.5146,0;-2.3855,2.3732,0;-3.471,-3.0037,0;-4.3324,-1.501,0;-1.5181,1.8757,0;.8674,1.5126,0;1.7348,0,0;.8674,-2.2476,0;3.2529,1.8757,0;-3.4679,-2.0037,0;-1.7331,-3.764,0;-2.5991,-4.264,0;-7.7965,1.5146,0;-.8671,-4.2641,0;-8.667,.0172,0;-1.7328,.4964,0;-6.0681,1.0119,0;-7.375,-1.2361,0;-4.7668,.2567,0;-6.0749,-1.9932,0;-3.033,-.2504,0;-.4317,-1.7551,0;-2.6343,1.9395,0;-2.1368,2.8069,0;-2.8193,2.622,0;-2.971,-3.0052,0;-3.9709,-3.0021,0;-3.4725,-3.5037,0;-4.0811,-1.0688,0;-4.5838,-1.9333,0;-1.2693,2.3095,0;-1.7668,1.442,0;1.3004,-2.4976,0;.4344,-2.4976,0;3.2543,2.3757,0;3.6852,1.6245,0;-9.0993,.2685,0;
Duplicates	CHEMBL102850_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102850_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102850_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102850_t0.sdf