CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102967_t0 (3075)

Formula C₂₂H₂₅N₇O₃

MW 435.48

InChIKey OQQSQRAGOQLDOR-JGGWPSDJNA-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 1.13

logP 4.7425

PSA 159.82

MR 124.982

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.15475

PM7_Total_Energy_ev -5226.33346

PM7_Electronic_Energy_ev -44144.74769

PM7_Dipole_Debye 1.12163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 448.66

PM7_COSMO_Volue_cubic_ang 516.24

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -4.8845

PM7_Electronigativity_ev 4.8845

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 3.0489891693290736

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

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

Canonical_SMILES CCc1nc(N)nc(c1c1ccc(c(c1)[N](=O)O)NCc1ccc(cc1)C(=O)N(C)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)25-12-13-5-7-14(8-6-13)21(30)28(2)3/h5-11,25H,4,12H2,1-3H3,(H4,23,24,26,27)/f/h23-24H2

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)25-12-13-5-7-14(8-6-13)21(30)28(2)3/h5-11,25H,4,12H2,1-3H3,(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:(2,3)(5,6)(7,8)(31,32)/F:m/E:m/CRV:29.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;;;s11;s14s18;s14d16;d15s16;s15;s16;s12s21;s17s19s20;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;-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;-3.2046,-9.6422,0;-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;-2.5998,-7.7057,0;-2.0948,-8.5688,0;-1.9157,-7.8848,0;-2.7046,-9.6393,0;-3.2017,-10.1422,0;-3.7046,-9.6451,0;-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 CHEMBL102967_t0;CHEMBL102967_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102967_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102967_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102967_t0.sdf

Formula	C₂₂H₂₅N₇O₃
MW	435.48
InChIKey	OQQSQRAGOQLDOR-JGGWPSDJNA-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	1.13
logP	4.7425
PSA	159.82
MR	124.982
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.15475
PM7_Total_Energy_ev	-5226.33346
PM7_Electronic_Energy_ev	-44144.74769
PM7_Dipole_Debye	1.12163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	448.66
PM7_COSMO_Volue_cubic_ang	516.24
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-4.8845
PM7_Electronigativity_ev	4.8845
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	3.0489891693290736
OPENEYE_Name	4-[[4-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-nitro-anilino]methyl]-~{N},~{N}-dimethyl-benzamide
SMILES	c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])NCc3ccc(cc3)C(=O)N(C)C
Canonical_SMILES	CCc1nc(N)nc(c1c1ccc(c(c1)[N](=O)O)NCc1ccc(cc1)C(=O)N(C)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)25-12-13-5-7-14(8-6-13)21(30)28(2)3/h5-11,25H,4,12H2,1-3H3,(H4,23,24,26,27)/f/h23-24H2
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)25-12-13-5-7-14(8-6-13)21(30)28(2)3/h5-11,25H,4,12H2,1-3H3,(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:(2,3)(5,6)(7,8)(31,32)/F:m/E:m/CRV:29.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;;;s11;s14s18;s14d16;d15s16;s15;s16;s12s21;s17s19s20;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;-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;-3.2046,-9.6422,0;-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;-2.5998,-7.7057,0;-2.0948,-8.5688,0;-1.9157,-7.8848,0;-2.7046,-9.6393,0;-3.2017,-10.1422,0;-3.7046,-9.6451,0;-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	CHEMBL102967_t0;CHEMBL102967_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102967_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102967_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102967_t0.sdf