CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08838_s0_p0 (8471)

Formula C₅H₁₄N₄

MW 130.19

InChIKey QYPPJABKJHAVHS-YJPMFKMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP 1.0996

PSA 87.92

MR 37.9562

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.76543

PM7_Total_Energy_ev -1547.44519

PM7_Electronic_Energy_ev -7700.66448

PM7_Dipole_Debye 4.83507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev 1.834

PM7_COSMO_Area_square_ang 188.09

PM7_COSMO_Volue_cubic_ang 179.12

PM7_Electron_Affinity_ev -1.834

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 10.755

PM7_Global_Hardness_ev 5.3775

PM7_Global_Softness_ev 0.18596001859600186

PM7_Chemical_Potential_ev -3.5435

PM7_Electronigativity_ev 3.5435

PM7_Back_Donation_Energy_ev -1.344375

PM7_Electrophilicity_ev 1.1674934681543467

OPENEYE_Name 1-(4-aminobutyl)guanidine

SMILES C(=N)(N)NCCCCN

Canonical_SMILES NCCCCNC(=N)N

InChI 1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/f/h7,9H,8H2

InChI_3D 1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)

AuxInfo 1/1/N:2,3,4,5,1,8,6,7,9/E:(7,8)/F:m/rA:23nCCCCCNNNNHHHHHHHHHHHHHH/rB:;s2;s2;s3;w1;s1;s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;/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;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;1.75,5.6292,0;2.5,5.1962,0;-1,.866,0;

Duplicates DB08838_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08838_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08838_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08838_s0_p0.sdf

Formula	C₅H₁₄N₄
MW	130.19
InChIKey	QYPPJABKJHAVHS-YJPMFKMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	1.0996
PSA	87.92
MR	37.9562
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.76543
PM7_Total_Energy_ev	-1547.44519
PM7_Electronic_Energy_ev	-7700.66448
PM7_Dipole_Debye	4.83507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	1.834
PM7_COSMO_Area_square_ang	188.09
PM7_COSMO_Volue_cubic_ang	179.12
PM7_Electron_Affinity_ev	-1.834
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	10.755
PM7_Global_Hardness_ev	5.3775
PM7_Global_Softness_ev	0.18596001859600186
PM7_Chemical_Potential_ev	-3.5435
PM7_Electronigativity_ev	3.5435
PM7_Back_Donation_Energy_ev	-1.344375
PM7_Electrophilicity_ev	1.1674934681543467
OPENEYE_Name	1-(4-aminobutyl)guanidine
SMILES	C(=N)(N)NCCCCN
Canonical_SMILES	NCCCCNC(=N)N
InChI	1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/f/h7,9H,8H2
InChI_3D	1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
AuxInfo	1/1/N:2,3,4,5,1,8,6,7,9/E:(7,8)/F:m/rA:23nCCCCCNNNNHHHHHHHHHHHHHH/rB:;s2;s2;s3;w1;s1;s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;/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;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;1.75,5.6292,0;2.5,5.1962,0;-1,.866,0;
Duplicates	DB08838_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08838_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08838_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08838_s0_p0.sdf