CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02299_p0 (2565)

Formula C₆H₁₆N₅O

MW 174.23

InChIKey ULEBESPCVWBNIF-DWFDGQCNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.72

logP 0.868

PSA 133.18

MR 46.6333

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.22541

PM7_Total_Energy_ev -2174.04228

PM7_Electronic_Energy_ev -12700.35893

PM7_Dipole_Debye 6.39715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.918

PM7_LUMO_Energy_ev -3.453

PM7_COSMO_Area_square_ang 211.04

PM7_COSMO_Volue_cubic_ang 219.53

PM7_Electron_Affinity_ev 3.453

PM7_Ionization_Energy_ev 12.918

PM7_Energy_Gap_ev 9.465

PM7_Global_Hardness_ev 4.7325

PM7_Global_Softness_ev 0.21130480718436345

PM7_Chemical_Potential_ev -8.1855

PM7_Electronigativity_ev 8.1855

PM7_Back_Donation_Energy_ev -1.183125

PM7_Electrophilicity_ev 7.078965689381933

OPENEYE_Name [amino-[[(4~{S})-4,5-diamino-5-oxo-pentyl]amino]methylene]ammonium

SMILES C(=O)(C(CCCNC(=[NH2+])N)N)N

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)N)N

InChI 1/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/fC6H16N5O/h11H,8-10H2/q+1

InChI_3D 1S/C6H16N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4,11H,1-3,7,9-10H2,(H2,8,12)/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,9,7,8,11,10,12/E:(9,10)/F:m/E:m/rA:28cCCCCCCNNNNN+OHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1;s2;s6;s2s5;d2;d1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;/rC:;-3.5,-4.3301,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-.5,.866,0;-4,-5.1962,0;.366,-1.366,0;-2.5,-4.3301,0;-4,-3.4641,0;1,0,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;-4.5,-5.1962,0;-3.75,-5.6292,0;.799,-1.116,0;.366,-1.866,0;-2.25,-4.7631,0;-3.75,-3.0311,0;-4.5,-3.4641,0;

Duplicates DB02299_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02299_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02299_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02299_p0.sdf

Formula	C₆H₁₆N₅O
MW	174.23
InChIKey	ULEBESPCVWBNIF-DWFDGQCNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.72
logP	0.868
PSA	133.18
MR	46.6333
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.22541
PM7_Total_Energy_ev	-2174.04228
PM7_Electronic_Energy_ev	-12700.35893
PM7_Dipole_Debye	6.39715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.918
PM7_LUMO_Energy_ev	-3.453
PM7_COSMO_Area_square_ang	211.04
PM7_COSMO_Volue_cubic_ang	219.53
PM7_Electron_Affinity_ev	3.453
PM7_Ionization_Energy_ev	12.918
PM7_Energy_Gap_ev	9.465
PM7_Global_Hardness_ev	4.7325
PM7_Global_Softness_ev	0.21130480718436345
PM7_Chemical_Potential_ev	-8.1855
PM7_Electronigativity_ev	8.1855
PM7_Back_Donation_Energy_ev	-1.183125
PM7_Electrophilicity_ev	7.078965689381933
OPENEYE_Name	[amino-[[(4~{S})-4,5-diamino-5-oxo-pentyl]amino]methylene]ammonium
SMILES	C(=O)(C(CCCNC(=[NH2+])N)N)N
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)N)N
InChI	1/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/fC6H16N5O/h11H,8-10H2/q+1
InChI_3D	1S/C6H16N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4,11H,1-3,7,9-10H2,(H2,8,12)/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,9,7,8,11,10,12/E:(9,10)/F:m/E:m/rA:28cCCCCCCNNNNN+OHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1;s2;s6;s2s5;d2;d1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;/rC:;-3.5,-4.3301,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-.5,.866,0;-4,-5.1962,0;.366,-1.366,0;-2.5,-4.3301,0;-4,-3.4641,0;1,0,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;-4.5,-5.1962,0;-3.75,-5.6292,0;.799,-1.116,0;.366,-1.866,0;-2.25,-4.7631,0;-3.75,-3.0311,0;-4.5,-3.4641,0;
Duplicates	DB02299_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02299_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02299_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02299_p0.sdf