CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07392 (6831)

Formula C₈H₁₄ClN₅

MW 215.69

InChIKey MXWJVTOOROXGIU-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 1.9231

PSA 62.73

MR 57.8694

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.09687

PM7_Total_Energy_ev -2369.47431

PM7_Electronic_Energy_ev -14299.6769

PM7_Dipole_Debye 5.07378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 247.36

PM7_COSMO_Volue_cubic_ang 257.3

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 9.15

PM7_Global_Hardness_ev 4.575

PM7_Global_Softness_ev 0.2185792349726776

PM7_Chemical_Potential_ev -4.864

PM7_Electronigativity_ev 4.864

PM7_Back_Donation_Energy_ev -1.14375

PM7_Electrophilicity_ev 2.5856279781420763

OPENEYE_Name 6-chloro-~{N}4-ethyl-~{N}2-isopropyl-1,3,5-triazine-2,4-diamine

SMILES c1(nc(nc(n1)Cl)NC(C)C)NCC

Canonical_SMILES CCNc1nc(NC(C)C)nc(n1)Cl

InChI 1/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)/f/h10-11H

InChI_3D 1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

AuxInfo 1/1/N:4,5,6,7,8,3,1,2,14,12,13,10,11,9/E:(2,3)/F:m/E:m/rA:28nCCCCCCCCNNNNNClHHHHHHHHHHHHHH/rB:;;;;;s4;s5s6;d1s2;s1d3;d2s3;s1s7;s2s8;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s12;s13;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;1.2335,-3.8687,0;2.2335,-2.1367,0;-.8704,1.4974,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;2.6665,-2.3867,0;1.8005,-1.8867,0;2.4835,-1.7037,0;-.3704,1.4989,0;-.8719,1.9974,0;2.1665,-3.2527,0;-1.2998,.2462,0;.4345,-2.7527,0;

Duplicates DB07392

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07392.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07392.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07392.sdf

Formula	C₈H₁₄ClN₅
MW	215.69
InChIKey	MXWJVTOOROXGIU-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	1.9231
PSA	62.73
MR	57.8694
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.09687
PM7_Total_Energy_ev	-2369.47431
PM7_Electronic_Energy_ev	-14299.6769
PM7_Dipole_Debye	5.07378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	247.36
PM7_COSMO_Volue_cubic_ang	257.3
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	9.15
PM7_Global_Hardness_ev	4.575
PM7_Global_Softness_ev	0.2185792349726776
PM7_Chemical_Potential_ev	-4.864
PM7_Electronigativity_ev	4.864
PM7_Back_Donation_Energy_ev	-1.14375
PM7_Electrophilicity_ev	2.5856279781420763
OPENEYE_Name	6-chloro-~{N}4-ethyl-~{N}2-isopropyl-1,3,5-triazine-2,4-diamine
SMILES	c1(nc(nc(n1)Cl)NC(C)C)NCC
Canonical_SMILES	CCNc1nc(NC(C)C)nc(n1)Cl
InChI	1/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)/f/h10-11H
InChI_3D	1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
AuxInfo	1/1/N:4,5,6,7,8,3,1,2,14,12,13,10,11,9/E:(2,3)/F:m/E:m/rA:28nCCCCCCCCNNNNNClHHHHHHHHHHHHHH/rB:;;;;;s4;s5s6;d1s2;s1d3;d2s3;s1s7;s2s8;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s12;s13;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;1.2335,-3.8687,0;2.2335,-2.1367,0;-.8704,1.4974,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;2.6665,-2.3867,0;1.8005,-1.8867,0;2.4835,-1.7037,0;-.3704,1.4989,0;-.8719,1.9974,0;2.1665,-3.2527,0;-1.2998,.2462,0;.4345,-2.7527,0;
Duplicates	DB07392
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07392.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07392.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07392.sdf