CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12509_p0_t0 (10271)

Formula C₆H₁₃N₅

MW 155.2

InChIKey GFICWFZTBXUVIG-XLKFYZMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP -0.9318

PSA 66.01

MR 55.1841

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.89091

PM7_Total_Energy_ev -1842.64803

PM7_Electronic_Energy_ev -10408.33047

PM7_Dipole_Debye 3.60168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.981

PM7_LUMO_Energy_ev 0.897

PM7_COSMO_Area_square_ang 194.37

PM7_COSMO_Volue_cubic_ang 192.16

PM7_Electron_Affinity_ev -0.897

PM7_Ionization_Energy_ev 7.981

PM7_Energy_Gap_ev 8.878

PM7_Global_Hardness_ev 4.439

PM7_Global_Softness_ev 0.22527596305474207

PM7_Chemical_Potential_ev -3.542

PM7_Electronigativity_ev 3.542

PM7_Back_Donation_Energy_ev -1.10975

PM7_Electrophilicity_ev 1.4131295336787564

OPENEYE_Name (2~{R})-~{N}4,~{N}4,2-trimethyl-1,2-dihydro-1,3,5-triazine-4,6-diamine

SMILES C1(=NC(NC(=N1)N)C)N(C)C

Canonical_SMILES C[C@@H]1NC(=NC(=N1)N(C)C)N

InChI 1/C6H13N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4H,1-3H3,(H3,7,8,9,10)/f/h8H,7H2

InChI_3D 1S/C6H13N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4H,1-3H3,(H3,7,8,9,10)/t4-/m1/s1

AuxInfo 1/1/N:4,5,6,3,2,1,10,9,7,8,11/E:(2,3)/F:m/E:m/rA:24cCCCCCCNNNNNHHHHHHHHHHHHH/rB:;;s3;;;d1s3;s1d2;s2s3;s2;s1s5s6;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s10;/rC:;-.8675,1.5027,0;.8675,1.5027,0;1.2132,2.441,0;-.866,-1.5,0;.866,-1.5,0;.8675,.4975,0;-.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;0,-1,0;1.3597,1.4149,0;1.6824,2.2682,0;1.3861,2.9102,0;.744,2.6139,0;-1.116,-1.067,0;-.616,-1.933,0;-1.299,-1.75,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;0,2.5104,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates DB12509_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p0_t0.sdf

Formula	C₆H₁₃N₅
MW	155.2
InChIKey	GFICWFZTBXUVIG-XLKFYZMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	-0.9318
PSA	66.01
MR	55.1841
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.89091
PM7_Total_Energy_ev	-1842.64803
PM7_Electronic_Energy_ev	-10408.33047
PM7_Dipole_Debye	3.60168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.981
PM7_LUMO_Energy_ev	0.897
PM7_COSMO_Area_square_ang	194.37
PM7_COSMO_Volue_cubic_ang	192.16
PM7_Electron_Affinity_ev	-0.897
PM7_Ionization_Energy_ev	7.981
PM7_Energy_Gap_ev	8.878
PM7_Global_Hardness_ev	4.439
PM7_Global_Softness_ev	0.22527596305474207
PM7_Chemical_Potential_ev	-3.542
PM7_Electronigativity_ev	3.542
PM7_Back_Donation_Energy_ev	-1.10975
PM7_Electrophilicity_ev	1.4131295336787564
OPENEYE_Name	(2~{R})-~{N}4,~{N}4,2-trimethyl-1,2-dihydro-1,3,5-triazine-4,6-diamine
SMILES	C1(=NC(NC(=N1)N)C)N(C)C
Canonical_SMILES	C[C@@H]1NC(=NC(=N1)N(C)C)N
InChI	1/C6H13N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4H,1-3H3,(H3,7,8,9,10)/f/h8H,7H2
InChI_3D	1S/C6H13N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4H,1-3H3,(H3,7,8,9,10)/t4-/m1/s1
AuxInfo	1/1/N:4,5,6,3,2,1,10,9,7,8,11/E:(2,3)/F:m/E:m/rA:24cCCCCCCNNNNNHHHHHHHHHHHHH/rB:;;s3;;;d1s3;s1d2;s2s3;s2;s1s5s6;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s10;/rC:;-.8675,1.5027,0;.8675,1.5027,0;1.2132,2.441,0;-.866,-1.5,0;.866,-1.5,0;.8675,.4975,0;-.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;0,-1,0;1.3597,1.4149,0;1.6824,2.2682,0;1.3861,2.9102,0;.744,2.6139,0;-1.116,-1.067,0;-.616,-1.933,0;-1.299,-1.75,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;0,2.5104,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	DB12509_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p0_t0.sdf