CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17358_s0_p7 (6329)

Formula C₅H₁₄N₄O₃P

MW 209.16

InChIKey UYYDRBKHPQBWOH-FVEFUCEUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.13

logP 0.728

PSA 143.44

MR 50.0003

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.91353

PM7_Total_Energy_ev -2610.89894

PM7_Electronic_Energy_ev -15283.59579

PM7_Dipole_Debye 9.51456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.043

PM7_LUMO_Energy_ev 3.95

PM7_COSMO_Area_square_ang 194.52

PM7_COSMO_Volue_cubic_ang 219.61

PM7_Electron_Affinity_ev -3.95

PM7_Ionization_Energy_ev 4.043

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -0.0465

PM7_Electronigativity_ev 0.0465

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 0.0002705179532090579

OPENEYE_Name [amino-[4-(phosphonatoamino)butylamino]methylene]ammonium

SMILES C(=[NH2+])(N)NCCCCNP(=O)([O-])[O-]

Canonical_SMILES NC(=[NH2])NCCCCNP(=O)(O)O

InChI 1/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12)/p-1/fC5H14N4O3P/h8-9H,6-7H2/q-1

InChI_3D 1S/C5H16N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h8H,1-4,6-7H2,(H3,9,10,11,12)

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9,10,11,12,13/E:(6,7)(10,11,12)/F:m/E:m/rA:27nCCCCCN+NNNOO-O-PHHHHHHHHHHHHHH/rB:;s2;s2;s3;d1;s1;s1s4;s5;;;;s9d10s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s6;/rC:;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;1,0,0;-.5,-.866,0;-.5,.866,0;2,5.1962,0;.634,5.5622,0;2.366,6.5622,0;1,6.9282,0;1.5,6.0622,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;2.5,5.1962,0;1.25,-.433,0;

Duplicates ChEBI17358_s0_p7;ChEBI58119

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17358_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17358_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17358_s0_p7.sdf

Formula	C₅H₁₄N₄O₃P
MW	209.16
InChIKey	UYYDRBKHPQBWOH-FVEFUCEUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.13
logP	0.728
PSA	143.44
MR	50.0003
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.91353
PM7_Total_Energy_ev	-2610.89894
PM7_Electronic_Energy_ev	-15283.59579
PM7_Dipole_Debye	9.51456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.043
PM7_LUMO_Energy_ev	3.95
PM7_COSMO_Area_square_ang	194.52
PM7_COSMO_Volue_cubic_ang	219.61
PM7_Electron_Affinity_ev	-3.95
PM7_Ionization_Energy_ev	4.043
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-0.0465
PM7_Electronigativity_ev	0.0465
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	0.0002705179532090579
OPENEYE_Name	[amino-[4-(phosphonatoamino)butylamino]methylene]ammonium
SMILES	C(=[NH2+])(N)NCCCCNP(=O)([O-])[O-]
Canonical_SMILES	NC(=[NH2])NCCCCNP(=O)(O)O
InChI	1/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12)/p-1/fC5H14N4O3P/h8-9H,6-7H2/q-1
InChI_3D	1S/C5H16N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h8H,1-4,6-7H2,(H3,9,10,11,12)
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9,10,11,12,13/E:(6,7)(10,11,12)/F:m/E:m/rA:27nCCCCCN+NNNOO-O-PHHHHHHHHHHHHHH/rB:;s2;s2;s3;d1;s1;s1s4;s5;;;;s9d10s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s6;/rC:;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;1,0,0;-.5,-.866,0;-.5,.866,0;2,5.1962,0;.634,5.5622,0;2.366,6.5622,0;1,6.9282,0;1.5,6.0622,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;2.5,5.1962,0;1.25,-.433,0;
Duplicates	ChEBI17358_s0_p7;ChEBI58119
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17358_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17358_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17358_s0_p7.sdf