CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07343 (6773)

Formula C₁₆H₁₀Cl₂N₆O

MW 373.2

InChIKey NFNNMVVXXITVGD-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.82238

PSA 109.74

MR 95.0261

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.30166

PM7_Total_Energy_ev -4044.55667

PM7_Electronic_Energy_ev -29801.73733

PM7_Dipole_Debye 3.73235

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 336.8

PM7_COSMO_Volue_cubic_ang 403.2

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -5.1925

PM7_Electronigativity_ev 5.1925

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 3.2844507552686077

OPENEYE_Name 4-[[4-amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile

SMILES C(#N)c1ccc(cc1)Nc2nc(nc(n2)Oc3c(cccc3Cl)Cl)N

Canonical_SMILES N#Cc1ccc(cc1)Nc1nc(N)nc(n1)Oc1c(Cl)cccc1Cl

InChI 1/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24)/f/h21H,20H2

InChI_3D 1S/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24)

AuxInfo 1/1/N:2,7,8,3,4,5,6,1,9,10,12,13,11,14,15,16,24,25,17,21,22,18,19,20,23/E:(2,3)(4,5)(6,7)(11,12)(17,18)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHH/rB:;;;d3;s4;d2;s2;s1s3d4;s5d6;;s7d11;d8s11;;;;t1;d14s15;s14d16;d15s16;s14;s10s15;s11s16;s12;s13;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;/rC:-2.6056,-4.5079,0;5.2051,-1.0051,0;-1.7425,-3.0079,0;-.875,-4.5104,0;-.872,-2.5053,0;-.0045,-4.0078,0;5.2022,-.005,0;4.3345,-1.5077,0;-1.7396,-4.0079,0;.0015,-3.0027,0;3.467,-.0051,0;4.3376,.4975,0;3.4611,-1.0102,0;;.8675,-1.5027,0;1.735,0,0;-3.4716,-5.0079,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;4.339,1.4975,0;2.5951,-1.5102,0;5.6384,-1.2544,0;-2.1759,-2.7585,0;-.8757,-5.0104,0;-.8734,-2.0053,0;.4278,-4.2591,0;5.6352,.245,0;4.336,-2.0077,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;

Duplicates DB07343

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07343.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07343.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07343.sdf

Formula	C₁₆H₁₀Cl₂N₆O
MW	373.2
InChIKey	NFNNMVVXXITVGD-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.82238
PSA	109.74
MR	95.0261
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.30166
PM7_Total_Energy_ev	-4044.55667
PM7_Electronic_Energy_ev	-29801.73733
PM7_Dipole_Debye	3.73235
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	336.8
PM7_COSMO_Volue_cubic_ang	403.2
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-5.1925
PM7_Electronigativity_ev	5.1925
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	3.2844507552686077
OPENEYE_Name	4-[[4-amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2nc(nc(n2)Oc3c(cccc3Cl)Cl)N
Canonical_SMILES	N#Cc1ccc(cc1)Nc1nc(N)nc(n1)Oc1c(Cl)cccc1Cl
InChI	1/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24)/f/h21H,20H2
InChI_3D	1S/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24)
AuxInfo	1/1/N:2,7,8,3,4,5,6,1,9,10,12,13,11,14,15,16,24,25,17,21,22,18,19,20,23/E:(2,3)(4,5)(6,7)(11,12)(17,18)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHH/rB:;;;d3;s4;d2;s2;s1s3d4;s5d6;;s7d11;d8s11;;;;t1;d14s15;s14d16;d15s16;s14;s10s15;s11s16;s12;s13;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;/rC:-2.6056,-4.5079,0;5.2051,-1.0051,0;-1.7425,-3.0079,0;-.875,-4.5104,0;-.872,-2.5053,0;-.0045,-4.0078,0;5.2022,-.005,0;4.3345,-1.5077,0;-1.7396,-4.0079,0;.0015,-3.0027,0;3.467,-.0051,0;4.3376,.4975,0;3.4611,-1.0102,0;;.8675,-1.5027,0;1.735,0,0;-3.4716,-5.0079,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;4.339,1.4975,0;2.5951,-1.5102,0;5.6384,-1.2544,0;-2.1759,-2.7585,0;-.8757,-5.0104,0;-.8734,-2.0053,0;.4278,-4.2591,0;5.6352,.245,0;4.336,-2.0077,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;
Duplicates	DB07343
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07343.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07343.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07343.sdf