CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12509_p0_t1 (10272)

Formula C₆H₁₄N₅

MW 156.21

InChIKey GFICWFZTBXUVIG-ZVISFIOQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP -0.7176

PSA 77.5

MR 56.1468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.00022

PM7_Total_Energy_ev -1849.9811

PM7_Electronic_Energy_ev -10689.00845

PM7_Dipole_Debye 7.22326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.422

PM7_LUMO_Energy_ev -4.456

PM7_COSMO_Area_square_ang 196.16

PM7_COSMO_Volue_cubic_ang 194.81

PM7_Electron_Affinity_ev 4.456

PM7_Ionization_Energy_ev 12.422

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -8.439

PM7_Electronigativity_ev 8.439

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 8.940085488325384

OPENEYE_Name (4~{S})-~{N}6,~{N}6,4-trimethyl-1,4-dihydro-1,3,5-triazin-3-ium-2,6-diamine

SMILES C1(=NC([NH+]=C(N1)N)C)N(C)C

Canonical_SMILES NC1=[NH][C@H](N=C(N1)N(C)C)C

InChI 1/C6H13N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4H,1-3H3,(H3,7,8,9,10)/p+1/fC6H14N5/h8,10H,7H2/q+1

InChI_3D 1S/C6H14N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4,8H,7H2,1-3H3,(H,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:25cCCCCCCNNN+NNHHHHHHHHHHHHHH/rB:;;s3;;;d1s3;s1s2;d2s3;s2;s1s5s6;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;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;-1.3001,.2469,0;0,2.5104,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates DB12509_p0_t1;DB12509_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p0_t1.sdf

Formula	C₆H₁₄N₅
MW	156.21
InChIKey	GFICWFZTBXUVIG-ZVISFIOQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	-0.7176
PSA	77.5
MR	56.1468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.00022
PM7_Total_Energy_ev	-1849.9811
PM7_Electronic_Energy_ev	-10689.00845
PM7_Dipole_Debye	7.22326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.422
PM7_LUMO_Energy_ev	-4.456
PM7_COSMO_Area_square_ang	196.16
PM7_COSMO_Volue_cubic_ang	194.81
PM7_Electron_Affinity_ev	4.456
PM7_Ionization_Energy_ev	12.422
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-8.439
PM7_Electronigativity_ev	8.439
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	8.940085488325384
OPENEYE_Name	(4~{S})-~{N}6,~{N}6,4-trimethyl-1,4-dihydro-1,3,5-triazin-3-ium-2,6-diamine
SMILES	C1(=NC([NH+]=C(N1)N)C)N(C)C
Canonical_SMILES	NC1=[NH][C@H](N=C(N1)N(C)C)C
InChI	1/C6H13N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4H,1-3H3,(H3,7,8,9,10)/p+1/fC6H14N5/h8,10H,7H2/q+1
InChI_3D	1S/C6H14N5/c1-4-8-5(7)10-6(9-4)11(2)3/h4,8H,7H2,1-3H3,(H,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:25cCCCCCCNNN+NNHHHHHHHHHHHHHH/rB:;;s3;;;d1s3;s1s2;d2s3;s2;s1s5s6;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;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;-1.3001,.2469,0;0,2.5104,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	DB12509_p0_t1;DB12509_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12509_p0_t1.sdf