CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193151 (2535618)

Formula C₁₅H₁₃Cl₂N₇O

MW 378.22

InChIKey JORKRPJGFCEUSO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 2.9552

PSA 98.48

MR 93.7172

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.76725

PM7_Total_Energy_ev -4147.31438

PM7_Electronic_Energy_ev -30869.04124

PM7_Dipole_Debye 5.53684

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -2.043

PM7_COSMO_Area_square_ang 357.19

PM7_COSMO_Volue_cubic_ang 408.86

PM7_Electron_Affinity_ev 2.043

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 7.039

PM7_Global_Hardness_ev 3.5195

PM7_Global_Softness_ev 0.2841312686461145

PM7_Chemical_Potential_ev -5.5625

PM7_Electronigativity_ev 5.5625

PM7_Back_Donation_Energy_ev -0.879875

PM7_Electrophilicity_ev 4.395710505753658

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

SMILES c1cc(ccc1C)CNc2c(nnn2c3nc(nc(n3)Cl)Cl)C(=O)C

Canonical_SMILES Cc1ccc(cc1)CNc1c(nnn1c1nc(Cl)nc(n1)Cl)C(=O)C

InChI 1/C15H13Cl2N7O/c1-8-3-5-10(6-4-8)7-18-12-11(9(2)25)22-23-24(12)15-20-13(16)19-14(17)21-15/h3-6,18H,7H2,1-2H3

InChI_3D 1S/C15H13Cl2N7O/c1-8-3-5-10(6-4-8)7-18-12-11(9(2)25)22-23-24(12)15-20-13(16)19-14(17)21-15/h3-6,18H,7H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,15,5,12,6,7,8,10,11,9,24,25,22,19,17,18,16,20,21,23/E:(3,4)(5,6)(13,14)(16,17)(20,21)/rA:38nCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;;s7;s5;s12;s6;s7;d9s10;s9d11;d10s11;d16;s8s9s20;s8s15;d12;s10;s11;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s22;/rC:.433,6.2819,0;-1.2634,5.9181,0;.6438,5.2991,0;-1.0526,4.9352,0;-.5196,6.5864,0;-.098,4.6207,0;-1.9547,1.7009,0;-.9769,1.4918,0;;.8675,-1.5027,0;1.735,0,0;-2.3616,2.6144,0;-.7293,7.5642,0;-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;-1.7739,3.4235,0;.8675,-2.5027,0;2.6025,.4974,0;.8035,6.6177,0;-1.739,6.0724,0;1.12,5.1468,0;-1.4246,4.6011,0;-1.2181,7.4593,0;-.2404,7.669,0;-.8341,8.0531,0;-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 CHEMBL5193151

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193151.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193151.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193151.sdf

Formula	C₁₅H₁₃Cl₂N₇O
MW	378.22
InChIKey	JORKRPJGFCEUSO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	2.9552
PSA	98.48
MR	93.7172
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.76725
PM7_Total_Energy_ev	-4147.31438
PM7_Electronic_Energy_ev	-30869.04124
PM7_Dipole_Debye	5.53684
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-2.043
PM7_COSMO_Area_square_ang	357.19
PM7_COSMO_Volue_cubic_ang	408.86
PM7_Electron_Affinity_ev	2.043
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	7.039
PM7_Global_Hardness_ev	3.5195
PM7_Global_Softness_ev	0.2841312686461145
PM7_Chemical_Potential_ev	-5.5625
PM7_Electronigativity_ev	5.5625
PM7_Back_Donation_Energy_ev	-0.879875
PM7_Electrophilicity_ev	4.395710505753658
OPENEYE_Name	1-[1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-(p-tolylmethylamino)triazol-4-yl]ethanone
SMILES	c1cc(ccc1C)CNc2c(nnn2c3nc(nc(n3)Cl)Cl)C(=O)C
Canonical_SMILES	Cc1ccc(cc1)CNc1c(nnn1c1nc(Cl)nc(n1)Cl)C(=O)C
InChI	1/C15H13Cl2N7O/c1-8-3-5-10(6-4-8)7-18-12-11(9(2)25)22-23-24(12)15-20-13(16)19-14(17)21-15/h3-6,18H,7H2,1-2H3
InChI_3D	1S/C15H13Cl2N7O/c1-8-3-5-10(6-4-8)7-18-12-11(9(2)25)22-23-24(12)15-20-13(16)19-14(17)21-15/h3-6,18H,7H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,15,5,12,6,7,8,10,11,9,24,25,22,19,17,18,16,20,21,23/E:(3,4)(5,6)(13,14)(16,17)(20,21)/rA:38nCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;;s7;s5;s12;s6;s7;d9s10;s9d11;d10s11;d16;s8s9s20;s8s15;d12;s10;s11;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s22;/rC:.433,6.2819,0;-1.2634,5.9181,0;.6438,5.2991,0;-1.0526,4.9352,0;-.5196,6.5864,0;-.098,4.6207,0;-1.9547,1.7009,0;-.9769,1.4918,0;;.8675,-1.5027,0;1.735,0,0;-2.3616,2.6144,0;-.7293,7.5642,0;-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;-1.7739,3.4235,0;.8675,-2.5027,0;2.6025,.4974,0;.8035,6.6177,0;-1.739,6.0724,0;1.12,5.1468,0;-1.4246,4.6011,0;-1.2181,7.4593,0;-.2404,7.669,0;-.8341,8.0531,0;-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	CHEMBL5193151
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193151.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193151.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193151.sdf