CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17358_s0_p0 (6328)

Formula C₅H₁₅N₄O₃P

MW 210.17

InChIKey UYYDRBKHPQBWOH-DRMUYFMZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -1.8

logP 0.5138

PSA 141.27

MR 49.0376

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.99576

PM7_Total_Energy_ev -2625.10408

PM7_Electronic_Energy_ev -13205.31877

PM7_Dipole_Debye 4.25398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev 0.257

PM7_COSMO_Area_square_ang 243.6

PM7_COSMO_Volue_cubic_ang 242.06

PM7_Electron_Affinity_ev -0.257

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 9.316

PM7_Global_Hardness_ev 4.658

PM7_Global_Softness_ev 0.21468441391155002

PM7_Chemical_Potential_ev -4.401

PM7_Electronigativity_ev 4.401

PM7_Back_Donation_Energy_ev -1.1645

PM7_Electrophilicity_ev 2.079089845427222

OPENEYE_Name (4-guanidinobutylamino)phosphonic acid

SMILES C(=N)(N)NCCCCNP(=O)(O)O

Canonical_SMILES NC(=N)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)/f/h6,8-11H,7H2

InChI_3D 1S/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)

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9,10,11,12,13/E:(6,7)(10,11,12)/F:2,3,4,5,1,6,7,8,9,11,12,10,13/E:(10,11)/rA:28nCCCCCNNNNOOOPHHHHHHHHHHHHHHH/rB:;s2;s2;s3;w1;s1;s1s4;s5;;;;s9d10s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s11;s12;/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;2.366,7.0622,0;.5,6.9282,0;

Duplicates ChEBI17358_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17358_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17358_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17358_s0_p0.sdf

Formula	C₅H₁₅N₄O₃P
MW	210.17
InChIKey	UYYDRBKHPQBWOH-DRMUYFMZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-1.8
logP	0.5138
PSA	141.27
MR	49.0376
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.99576
PM7_Total_Energy_ev	-2625.10408
PM7_Electronic_Energy_ev	-13205.31877
PM7_Dipole_Debye	4.25398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	0.257
PM7_COSMO_Area_square_ang	243.6
PM7_COSMO_Volue_cubic_ang	242.06
PM7_Electron_Affinity_ev	-0.257
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	9.316
PM7_Global_Hardness_ev	4.658
PM7_Global_Softness_ev	0.21468441391155002
PM7_Chemical_Potential_ev	-4.401
PM7_Electronigativity_ev	4.401
PM7_Back_Donation_Energy_ev	-1.1645
PM7_Electrophilicity_ev	2.079089845427222
OPENEYE_Name	(4-guanidinobutylamino)phosphonic acid
SMILES	C(=N)(N)NCCCCNP(=O)(O)O
Canonical_SMILES	NC(=N)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)/f/h6,8-11H,7H2
InChI_3D	1S/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)
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9,10,11,12,13/E:(6,7)(10,11,12)/F:2,3,4,5,1,6,7,8,9,11,12,10,13/E:(10,11)/rA:28nCCCCCNNNNOOOPHHHHHHHHHHHHHHH/rB:;s2;s2;s3;w1;s1;s1s4;s5;;;;s9d10s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s11;s12;/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;2.366,7.0622,0;.5,6.9282,0;
Duplicates	ChEBI17358_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17358_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17358_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17358_s0_p0.sdf