CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12509_p7_t0 (10273)

Formula C₆H₁₅N₅

MW 157.22

InChIKey GFICWFZTBXUVIG-UQMMOERYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP -0.5034

PSA 88.99

MR 57.1095

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 418.87953

PM7_Total_Energy_ev -1853.11481

PM7_Electronic_Energy_ev -11027.8467

PM7_Dipole_Debye 3.27012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.93

PM7_LUMO_Energy_ev -9.045

PM7_COSMO_Area_square_ang 197.12

PM7_COSMO_Volue_cubic_ang 197.52

PM7_Electron_Affinity_ev 9.045

PM7_Ionization_Energy_ev 17.93

PM7_Energy_Gap_ev 8.885

PM7_Global_Hardness_ev 4.4425

PM7_Global_Softness_ev 0.22509848058525606

PM7_Chemical_Potential_ev -13.4875

PM7_Electronigativity_ev 13.4875

PM7_Back_Donation_Energy_ev -1.110625

PM7_Electrophilicity_ev 20.47413126055149

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

SMILES C1(=[NH+]C(NC(=[NH+]1)N)C)N(C)C

Canonical_SMILES C[C@@H]1NC(=[NH]C(=[NH]1)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)/p+2/fC6H15N5/h8-10H,7H2/q+2

InChI_3D 1S/C6H15N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4,8-10H,7H2,1-3H3/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:26cCCCCCCN+N+NNNHHHHHHHHHHHHHHH/rB:;;s3;;;d1s3;s1d2;s2s3;s2;s1s5s6;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s10;s7;s8;/rC:;.8675,-1.5027,0;1.735,0,0;2.34,1.6421,0;-1.732,-.0051,0;-.8704,1.4974,0;.8675,.5077,0;0,-1.0052,0;1.735,-1.0052,0;.8675,-2.5027,0;-.8675,.4974,0;2.2272,-.0878,0;1.8708,1.815,0;2.8092,1.4692,0;2.5129,2.1113,0;-1.4808,-.4374,0;-1.9833,.4272,0;-2.1643,-.2564,0;-1.3704,1.496,0;-.3704,1.4989,0;-.8719,1.9974,0;2.1676,-1.2558,0;1.3005,-2.7527,0;.4345,-2.7527,0;.8675,1.0077,0;-.4326,-1.2558,0;

Duplicates DB12509_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p7_t0.sdf

Formula	C₆H₁₅N₅
MW	157.22
InChIKey	GFICWFZTBXUVIG-UQMMOERYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	-0.5034
PSA	88.99
MR	57.1095
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	418.87953
PM7_Total_Energy_ev	-1853.11481
PM7_Electronic_Energy_ev	-11027.8467
PM7_Dipole_Debye	3.27012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.93
PM7_LUMO_Energy_ev	-9.045
PM7_COSMO_Area_square_ang	197.12
PM7_COSMO_Volue_cubic_ang	197.52
PM7_Electron_Affinity_ev	9.045
PM7_Ionization_Energy_ev	17.93
PM7_Energy_Gap_ev	8.885
PM7_Global_Hardness_ev	4.4425
PM7_Global_Softness_ev	0.22509848058525606
PM7_Chemical_Potential_ev	-13.4875
PM7_Electronigativity_ev	13.4875
PM7_Back_Donation_Energy_ev	-1.110625
PM7_Electrophilicity_ev	20.47413126055149
OPENEYE_Name	(2~{R})-~{N}4,~{N}4,2-trimethyl-1,2-dihydro-1,3,5-triazine-3,5-diium-4,6-diamine
SMILES	C1(=[NH+]C(NC(=[NH+]1)N)C)N(C)C
Canonical_SMILES	C[C@@H]1NC(=[NH]C(=[NH]1)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)/p+2/fC6H15N5/h8-10H,7H2/q+2
InChI_3D	1S/C6H15N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4,8-10H,7H2,1-3H3/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:26cCCCCCCN+N+NNNHHHHHHHHHHHHHHH/rB:;;s3;;;d1s3;s1d2;s2s3;s2;s1s5s6;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s10;s7;s8;/rC:;.8675,-1.5027,0;1.735,0,0;2.34,1.6421,0;-1.732,-.0051,0;-.8704,1.4974,0;.8675,.5077,0;0,-1.0052,0;1.735,-1.0052,0;.8675,-2.5027,0;-.8675,.4974,0;2.2272,-.0878,0;1.8708,1.815,0;2.8092,1.4692,0;2.5129,2.1113,0;-1.4808,-.4374,0;-1.9833,.4272,0;-2.1643,-.2564,0;-1.3704,1.496,0;-.3704,1.4989,0;-.8719,1.9974,0;2.1676,-1.2558,0;1.3005,-2.7527,0;.4345,-2.7527,0;.8675,1.0077,0;-.4326,-1.2558,0;
Duplicates	DB12509_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p7_t0.sdf