CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08838_s0_p7 (8472)

Formula C₅H₁₆N₄

MW 132.21

InChIKey QYPPJABKJHAVHS-HRXILIQUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 25

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP -0.1033

PSA 91.71

MR 40.1766

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 348.19969

PM7_Total_Energy_ev -1559.89796

PM7_Electronic_Energy_ev -8087.80536

PM7_Dipole_Debye 8.51

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -17.129

PM7_LUMO_Energy_ev -6.536

PM7_COSMO_Area_square_ang 194.08

PM7_COSMO_Volue_cubic_ang 184.89

PM7_Electron_Affinity_ev 6.536

PM7_Ionization_Energy_ev 17.129

PM7_Energy_Gap_ev 10.593

PM7_Global_Hardness_ev 5.2965

PM7_Global_Softness_ev 0.18880392712168412

PM7_Chemical_Potential_ev -11.8325

PM7_Electronigativity_ev 11.8325

PM7_Back_Donation_Energy_ev -1.324125

PM7_Electrophilicity_ev 13.217035424336826

OPENEYE_Name [amino-(4-azaniumylbutylamino)methylene]ammonium

SMILES C(=[NH2+])(N)NCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCNC(=[NH2])N

InChI 1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2/fC5H16N4/h6,9H,7-8H2/q+2

InChI_3D 1S/C5H15N4/c6-3-1-2-4-9-5(7)8/h9H,1-4,6-8H2/p+1

AuxInfo 1/1/N:2,3,4,5,1,8,6,7,9/E:(7,8)/F:m/E:m/rA:25nCCCCCN+NN+NHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;d1;s1;s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s6;s8;/rC:;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;1,0,0;-.5,-.866,0;2,5.1962,0;-.5,.866,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;-.433,1.9821,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;2.433,4.9462,0;1.567,5.4462,0;-1,.866,0;1.25,-.433,0;2.25,5.6292,0;

Duplicates DB08838_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08838_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08838_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08838_s0_p7.sdf

Formula	C₅H₁₆N₄
MW	132.21
InChIKey	QYPPJABKJHAVHS-HRXILIQUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	25
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	-0.1033
PSA	91.71
MR	40.1766
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	348.19969
PM7_Total_Energy_ev	-1559.89796
PM7_Electronic_Energy_ev	-8087.80536
PM7_Dipole_Debye	8.51
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-17.129
PM7_LUMO_Energy_ev	-6.536
PM7_COSMO_Area_square_ang	194.08
PM7_COSMO_Volue_cubic_ang	184.89
PM7_Electron_Affinity_ev	6.536
PM7_Ionization_Energy_ev	17.129
PM7_Energy_Gap_ev	10.593
PM7_Global_Hardness_ev	5.2965
PM7_Global_Softness_ev	0.18880392712168412
PM7_Chemical_Potential_ev	-11.8325
PM7_Electronigativity_ev	11.8325
PM7_Back_Donation_Energy_ev	-1.324125
PM7_Electrophilicity_ev	13.217035424336826
OPENEYE_Name	[amino-(4-azaniumylbutylamino)methylene]ammonium
SMILES	C(=[NH2+])(N)NCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCNC(=[NH2])N
InChI	1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2/fC5H16N4/h6,9H,7-8H2/q+2
InChI_3D	1S/C5H15N4/c6-3-1-2-4-9-5(7)8/h9H,1-4,6-8H2/p+1
AuxInfo	1/1/N:2,3,4,5,1,8,6,7,9/E:(7,8)/F:m/E:m/rA:25nCCCCCN+NN+NHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;d1;s1;s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s6;s8;/rC:;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;1,0,0;-.5,-.866,0;2,5.1962,0;-.5,.866,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;-.433,1.9821,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;2.433,4.9462,0;1.567,5.4462,0;-1,.866,0;1.25,-.433,0;2.25,5.6292,0;
Duplicates	DB08838_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08838_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08838_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08838_s0_p7.sdf