CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104020_t0 (4141)

Formula C₂₁H₂₃N₇O₃

MW 421.46

InChIKey ABXCTLZECXQDFH-FSYABMEJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 4.7912

PSA 168.61

MR 120.08

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.39334

PM7_Total_Energy_ev -5076.64978

PM7_Electronic_Energy_ev -41643.07258

PM7_Dipole_Debye 2.9907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 437.11

PM7_COSMO_Volue_cubic_ang 492.14

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 3.0424614722753347

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

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

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

InChI 1/C21H23N7O3/c1-3-15-18(19(22)27-21(23)26-15)14-8-9-16(17(10-14)28(30)31)25-11-12-4-6-13(7-5-12)20(29)24-2/h4-10,25H,3,11H2,1-2H3,(H,24,29)(H4,22,23,26,27)/f/h24H,22-23H2

InChI_3D 1S/C21H24N7O3/c1-3-15-18(19(22)27-21(23)26-15)14-8-9-16(17(10-14)28(30)31)25-11-12-4-6-13(7-5-12)20(29)24-2/h4-10,25H,3,11H2,1-2H3,(H,24,29)(H,30,31)(H4,22,23,26,27)

AuxInfo 1/1/N:18,19,21,4,5,2,3,1,6,7,20,11,10,8,14,12,13,9,15,17,16,24,25,27,26,22,23,28,30,29,31/E:(4,5)(6,7)(30,31)/F:m/E:m/CRV:28.5/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;;s11;s14s18;s14d16;d15s16;s15;s16;s12s20;s17s19;s13;s28;d17;d28;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;s25;s25;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;-4.0793,-8.1473,0;-1.7349,2.0001,0;-2.3473,-8.1373,0;-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;-3.2104,-8.6423,0;-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;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-2.0948,-8.5688,0;-2.5998,-7.7057,0;-1.9157,-7.8848,0;-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;-3.2075,-9.1422,0;

Duplicates CHEMBL104020_t0;CHEMBL104020_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104020_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104020_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104020_t0.sdf

Formula	C₂₁H₂₃N₇O₃
MW	421.46
InChIKey	ABXCTLZECXQDFH-FSYABMEJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	4.7912
PSA	168.61
MR	120.08
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.39334
PM7_Total_Energy_ev	-5076.64978
PM7_Electronic_Energy_ev	-41643.07258
PM7_Dipole_Debye	2.9907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	437.11
PM7_COSMO_Volue_cubic_ang	492.14
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	3.0424614722753347
OPENEYE_Name	4-[[4-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-nitro-anilino]methyl]-~{N}-methyl-benzamide
SMILES	c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])NCc3ccc(cc3)C(=O)NC
Canonical_SMILES	CCc1nc(N)nc(c1c1ccc(c(c1)[N](=O)O)NCc1ccc(cc1)C(=O)NC)N
InChI	1/C21H23N7O3/c1-3-15-18(19(22)27-21(23)26-15)14-8-9-16(17(10-14)28(30)31)25-11-12-4-6-13(7-5-12)20(29)24-2/h4-10,25H,3,11H2,1-2H3,(H,24,29)(H4,22,23,26,27)/f/h24H,22-23H2
InChI_3D	1S/C21H24N7O3/c1-3-15-18(19(22)27-21(23)26-15)14-8-9-16(17(10-14)28(30)31)25-11-12-4-6-13(7-5-12)20(29)24-2/h4-10,25H,3,11H2,1-2H3,(H,24,29)(H,30,31)(H4,22,23,26,27)
AuxInfo	1/1/N:18,19,21,4,5,2,3,1,6,7,20,11,10,8,14,12,13,9,15,17,16,24,25,27,26,22,23,28,30,29,31/E:(4,5)(6,7)(30,31)/F:m/E:m/CRV:28.5/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;;s11;s14s18;s14d16;d15s16;s15;s16;s12s20;s17s19;s13;s28;d17;d28;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;s25;s25;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;-4.0793,-8.1473,0;-1.7349,2.0001,0;-2.3473,-8.1373,0;-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;-3.2104,-8.6423,0;-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;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-2.0948,-8.5688,0;-2.5998,-7.7057,0;-1.9157,-7.8848,0;-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;-3.2075,-9.1422,0;
Duplicates	CHEMBL104020_t0;CHEMBL104020_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104020_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104020_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104020_t0.sdf