CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16192 (12901)

Formula C₁₅H₁₁ClFN₅

MW 315.74

InChIKey NCWQLHHDGDXIJN-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.8649

PSA 77.58

MR 82.8324

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.16779

PM7_Total_Energy_ev -3652.80756

PM7_Electronic_Energy_ev -24693.70239

PM7_Dipole_Debye 4.72076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.817

PM7_LUMO_Energy_ev -1.492

PM7_COSMO_Area_square_ang 307.82

PM7_COSMO_Volue_cubic_ang 346.31

PM7_Electron_Affinity_ev 1.492

PM7_Ionization_Energy_ev 9.817

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -5.6545

PM7_Electronigativity_ev 5.6545

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 3.840645075075075

OPENEYE_Name 6-(2-chloro-6-methyl-4-pyridyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

SMILES c1cc(ccc1c2c(nnc(n2)N)c3cc(nc(c3)Cl)C)F

Canonical_SMILES Nc1nnc(c(n1)c1ccc(cc1)F)c1cc(C)nc(c1)Cl

InChI 1/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22)/f/h18H2

InChI_3D 1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22)

AuxInfo 1/1/N:15,1,2,3,4,5,6,12,7,8,9,13,10,11,14,22,21,20,18,16,17,19/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNNNFClHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s7;s8d10;s5;d6;;s12;s10d14;s11;d12s13;s14d17;s14;s9;s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s20;s20;/rC:3.2516,-1.124,0;2.3818,.3773,0;4.1214,-.6201,0;3.2516,.8812,0;-.8675,.4975,0;.8675,.4975,0;2.3862,-.6228,0;;4.1258,.3851,0;.872,-1.5,0;0,-1,0;-.8675,1.5027,0;.8675,1.5027,0;.0089,-3.0051,0;-1.735,2.0001,0;.8721,-2.5001,0;-.872,-1.5,0;0,2.0104,0;-.8631,-2.5051,0;.0133,-4.0051,0;4.9911,.8863,0;1.735,2.0001,0;3.2516,-1.624,0;1.9481,.626,0;4.554,-.8707,0;3.2494,1.3812,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.4186,-4.257,0;.4475,-4.2532,0;

Duplicates DB16192

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16192.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16192.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16192.sdf

Formula	C₁₅H₁₁ClFN₅
MW	315.74
InChIKey	NCWQLHHDGDXIJN-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.8649
PSA	77.58
MR	82.8324
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.16779
PM7_Total_Energy_ev	-3652.80756
PM7_Electronic_Energy_ev	-24693.70239
PM7_Dipole_Debye	4.72076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.817
PM7_LUMO_Energy_ev	-1.492
PM7_COSMO_Area_square_ang	307.82
PM7_COSMO_Volue_cubic_ang	346.31
PM7_Electron_Affinity_ev	1.492
PM7_Ionization_Energy_ev	9.817
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-5.6545
PM7_Electronigativity_ev	5.6545
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	3.840645075075075
OPENEYE_Name	6-(2-chloro-6-methyl-4-pyridyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
SMILES	c1cc(ccc1c2c(nnc(n2)N)c3cc(nc(c3)Cl)C)F
Canonical_SMILES	Nc1nnc(c(n1)c1ccc(cc1)F)c1cc(C)nc(c1)Cl
InChI	1/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22)/f/h18H2
InChI_3D	1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22)
AuxInfo	1/1/N:15,1,2,3,4,5,6,12,7,8,9,13,10,11,14,22,21,20,18,16,17,19/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNNNFClHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s7;s8d10;s5;d6;;s12;s10d14;s11;d12s13;s14d17;s14;s9;s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s20;s20;/rC:3.2516,-1.124,0;2.3818,.3773,0;4.1214,-.6201,0;3.2516,.8812,0;-.8675,.4975,0;.8675,.4975,0;2.3862,-.6228,0;;4.1258,.3851,0;.872,-1.5,0;0,-1,0;-.8675,1.5027,0;.8675,1.5027,0;.0089,-3.0051,0;-1.735,2.0001,0;.8721,-2.5001,0;-.872,-1.5,0;0,2.0104,0;-.8631,-2.5051,0;.0133,-4.0051,0;4.9911,.8863,0;1.735,2.0001,0;3.2516,-1.624,0;1.9481,.626,0;4.554,-.8707,0;3.2494,1.3812,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.4186,-4.257,0;.4475,-4.2532,0;
Duplicates	DB16192
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16192.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16192.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16192.sdf