CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00555 (595)

Formula C₉H₇Cl₂N₅

MW 256.09

InChIKey PYZRQGJRPPTADH-KGJHZMDYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 3.1722

PSA 90.71

MR 64.0918

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.57122

PM7_Total_Energy_ev -2663.7045

PM7_Electronic_Energy_ev -15628.49754

PM7_Dipole_Debye 3.618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 243

PM7_COSMO_Volue_cubic_ang 261.27

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 8.533

PM7_Global_Hardness_ev 4.2665

PM7_Global_Softness_ev 0.23438415563107934

PM7_Chemical_Potential_ev -5.2705

PM7_Electronigativity_ev 5.2705

PM7_Back_Donation_Energy_ev -1.066625

PM7_Electrophilicity_ev 3.255381489511309

OPENEYE_Name 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(nn2)N)N

Canonical_SMILES Nc1nnc(c(n1)N)c1cccc(c1Cl)Cl

InChI 1/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)/f/h12-13H2

InChI_3D 1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,15,16,13,14,11,10,12/F:m/rA:23nCCCCCCCCCNNNNNClClHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;d7;;s7;s8d9;s9d10;s8;s9;s5;s6;s1;s2;s3;s13;s13;s14;s14;/rC:-3.2532,1.8654,0;-2.3857,1.368,0;-3.262,2.8654,0;-1.5181,1.8757,0;-2.3945,3.3731,0;-1.5181,2.8809,0;0,1.0052,0;;1.735,0,0;.8675,1.5129,0;.8675,-.4975,0;1.735,1.0052,0;-.8653,-.5013,0;2.6003,-.5013,0;-2.4033,4.3731,0;-.6551,3.386,0;-3.6847,1.6129,0;-2.3834,.868,0;-3.6969,3.1122,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.5996,-1.0013,0;3.0337,-.2519,0;

Duplicates DB00555

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00555.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00555.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00555.sdf

Formula	C₉H₇Cl₂N₅
MW	256.09
InChIKey	PYZRQGJRPPTADH-KGJHZMDYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	3.1722
PSA	90.71
MR	64.0918
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.57122
PM7_Total_Energy_ev	-2663.7045
PM7_Electronic_Energy_ev	-15628.49754
PM7_Dipole_Debye	3.618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	243
PM7_COSMO_Volue_cubic_ang	261.27
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	8.533
PM7_Global_Hardness_ev	4.2665
PM7_Global_Softness_ev	0.23438415563107934
PM7_Chemical_Potential_ev	-5.2705
PM7_Electronigativity_ev	5.2705
PM7_Back_Donation_Energy_ev	-1.066625
PM7_Electrophilicity_ev	3.255381489511309
OPENEYE_Name	6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(nn2)N)N
Canonical_SMILES	Nc1nnc(c(n1)N)c1cccc(c1Cl)Cl
InChI	1/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)/f/h12-13H2
InChI_3D	1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,15,16,13,14,11,10,12/F:m/rA:23nCCCCCCCCCNNNNNClClHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;d7;;s7;s8d9;s9d10;s8;s9;s5;s6;s1;s2;s3;s13;s13;s14;s14;/rC:-3.2532,1.8654,0;-2.3857,1.368,0;-3.262,2.8654,0;-1.5181,1.8757,0;-2.3945,3.3731,0;-1.5181,2.8809,0;0,1.0052,0;;1.735,0,0;.8675,1.5129,0;.8675,-.4975,0;1.735,1.0052,0;-.8653,-.5013,0;2.6003,-.5013,0;-2.4033,4.3731,0;-.6551,3.386,0;-3.6847,1.6129,0;-2.3834,.868,0;-3.6969,3.1122,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.5996,-1.0013,0;3.0337,-.2519,0;
Duplicates	DB00555
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00555.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00555.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00555.sdf