CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189509_t0 (2531595)

Formula C₁₄H₁₀Cl₂N₈O₃

MW 409.19

InChIKey KGBQHBDCZSONOV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.78

logP 2.9696

PSA 148.14

MR 95.9927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.86613

PM7_Total_Energy_ev -4757.50764

PM7_Electronic_Energy_ev -34750.55784

PM7_Dipole_Debye 0.74153

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.444

PM7_LUMO_Energy_ev -2.289

PM7_COSMO_Area_square_ang 368.06

PM7_COSMO_Volue_cubic_ang 417.79

PM7_Electron_Affinity_ev 2.289

PM7_Ionization_Energy_ev 9.444

PM7_Energy_Gap_ev 7.155

PM7_Global_Hardness_ev 3.5775

PM7_Global_Softness_ev 0.27952480782669464

PM7_Chemical_Potential_ev -5.8665

PM7_Electronigativity_ev 5.8665

PM7_Back_Donation_Energy_ev -0.894375

PM7_Electrophilicity_ev 4.810038050314465

OPENEYE_Name 1-[1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-[(4-nitrophenyl)methylamino]triazol-4-yl]ethanone

SMILES c1cc(ccc1CNc2c(nnn2c3nc(nc(n3)Cl)Cl)C(=O)C)[N+](=O)[O-]

Canonical_SMILES Clc1nc(Cl)nc(n1)n1nnc(c1NCc1ccc(cc1)[N](=O)O)C(=O)C

InChI 1/C14H10Cl2N8O3/c1-7(25)10-11(17-6-8-2-4-9(5-3-8)24(26)27)23(22-21-10)14-19-12(15)18-13(16)20-14/h2-5,17H,6H2,1H3

InChI_3D 1S/C14H11Cl2N8O3/c1-7(25)10-11(17-6-8-2-4-9(5-3-8)24(26)27)23(22-21-10)14-19-12(15)18-13(16)20-14/h2-5,17H,6H2,1H3,(H,26,27)

AuxInfo 1/0/N:13,1,2,3,4,14,12,5,6,7,8,10,11,9,26,27,21,18,16,17,15,19,20,22,24,23,25/E:(2,3)(4,5)(12,13)(15,16)(19,20)(26,27)/CRV:24.5/rA:37nCCCCCCCCCCCCCCNNNNNNNN+O-OOClClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;;s7;s12;s5;s7;d9s10;s9d11;d10s11;d15;s8s9s19;s8s14;s6;s22;d12;d22;s10;s11;s1;s2;s3;s4;s13;s13;s13;s14;s14;s21;/rC:-1.0505,4.9252,0;.6459,5.2891,0;-1.2613,5.9081,0;.4351,6.2719,0;-.098,4.6207,0;-.5196,6.5864,0;-1.9547,1.7009,0;-.9769,1.4918,0;;.8675,-1.5027,0;1.735,0,0;-2.3616,2.6144,0;-3.3561,2.7188,0;.1117,3.643,0;-2.4543,.8329,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-1.7848,.0879,0;-.8675,.4974,0;.3214,2.6652,0;-.7293,7.5642,0;-1.6809,7.8715,0;-1.7739,3.4235,0;.0127,8.2347,0;.8675,-2.5027,0;2.6025,.4974,0;-1.421,4.5895,0;1.1215,5.1348,0;-1.7376,6.0603,0;.8071,6.6061,0;-3.4083,2.2216,0;-3.3039,3.2161,0;-3.8534,2.771,0;.6006,3.7478,0;-.3771,3.5381,0;.7973,2.5116,0;

Duplicates CHEMBL5189509_t0;CHEMBL5189509_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189509_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189509_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189509_t0.sdf

Formula	C₁₄H₁₀Cl₂N₈O₃
MW	409.19
InChIKey	KGBQHBDCZSONOV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.78
logP	2.9696
PSA	148.14
MR	95.9927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.86613
PM7_Total_Energy_ev	-4757.50764
PM7_Electronic_Energy_ev	-34750.55784
PM7_Dipole_Debye	0.74153
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.444
PM7_LUMO_Energy_ev	-2.289
PM7_COSMO_Area_square_ang	368.06
PM7_COSMO_Volue_cubic_ang	417.79
PM7_Electron_Affinity_ev	2.289
PM7_Ionization_Energy_ev	9.444
PM7_Energy_Gap_ev	7.155
PM7_Global_Hardness_ev	3.5775
PM7_Global_Softness_ev	0.27952480782669464
PM7_Chemical_Potential_ev	-5.8665
PM7_Electronigativity_ev	5.8665
PM7_Back_Donation_Energy_ev	-0.894375
PM7_Electrophilicity_ev	4.810038050314465
OPENEYE_Name	1-[1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-[(4-nitrophenyl)methylamino]triazol-4-yl]ethanone
SMILES	c1cc(ccc1CNc2c(nnn2c3nc(nc(n3)Cl)Cl)C(=O)C)[N+](=O)[O-]
Canonical_SMILES	Clc1nc(Cl)nc(n1)n1nnc(c1NCc1ccc(cc1)[N](=O)O)C(=O)C
InChI	1/C14H10Cl2N8O3/c1-7(25)10-11(17-6-8-2-4-9(5-3-8)24(26)27)23(22-21-10)14-19-12(15)18-13(16)20-14/h2-5,17H,6H2,1H3
InChI_3D	1S/C14H11Cl2N8O3/c1-7(25)10-11(17-6-8-2-4-9(5-3-8)24(26)27)23(22-21-10)14-19-12(15)18-13(16)20-14/h2-5,17H,6H2,1H3,(H,26,27)
AuxInfo	1/0/N:13,1,2,3,4,14,12,5,6,7,8,10,11,9,26,27,21,18,16,17,15,19,20,22,24,23,25/E:(2,3)(4,5)(12,13)(15,16)(19,20)(26,27)/CRV:24.5/rA:37nCCCCCCCCCCCCCCNNNNNNNN+O-OOClClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;;s7;s12;s5;s7;d9s10;s9d11;d10s11;d15;s8s9s19;s8s14;s6;s22;d12;d22;s10;s11;s1;s2;s3;s4;s13;s13;s13;s14;s14;s21;/rC:-1.0505,4.9252,0;.6459,5.2891,0;-1.2613,5.9081,0;.4351,6.2719,0;-.098,4.6207,0;-.5196,6.5864,0;-1.9547,1.7009,0;-.9769,1.4918,0;;.8675,-1.5027,0;1.735,0,0;-2.3616,2.6144,0;-3.3561,2.7188,0;.1117,3.643,0;-2.4543,.8329,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-1.7848,.0879,0;-.8675,.4974,0;.3214,2.6652,0;-.7293,7.5642,0;-1.6809,7.8715,0;-1.7739,3.4235,0;.0127,8.2347,0;.8675,-2.5027,0;2.6025,.4974,0;-1.421,4.5895,0;1.1215,5.1348,0;-1.7376,6.0603,0;.8071,6.6061,0;-3.4083,2.2216,0;-3.3039,3.2161,0;-3.8534,2.771,0;.6006,3.7478,0;-.3771,3.5381,0;.7973,2.5116,0;
Duplicates	CHEMBL5189509_t0;CHEMBL5189509_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189509_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189509_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189509_t0.sdf