CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190391_p0 (104448)

Formula C₅H₁₅N₄O₃P

MW 210.17

InChIKey XRIJEUUBWMQQRI-VPYORQCGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.6

logP 0.5138

PSA 143.77

MR 49.0376

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.1699

PM7_Total_Energy_ev -2624.93322

PM7_Electronic_Energy_ev -13909.37773

PM7_Dipole_Debye 4.18748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 239.83

PM7_COSMO_Volue_cubic_ang 242.33

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 8.847

PM7_Global_Hardness_ev 4.4235

PM7_Global_Softness_ev 0.22606533288120267

PM7_Chemical_Potential_ev -4.5165

PM7_Electronigativity_ev 4.5165

PM7_Back_Donation_Energy_ev -1.105875

PM7_Electrophilicity_ev 2.305727619532045

OPENEYE_Name [[(~{E})-~{N}'-(4-aminobutyl)carbamimidoyl]amino]phosphonic acid

SMILES C(=NCCCCN)(N)NP(=O)(O)O

Canonical_SMILES NCCCC/N=C(/NP(=O)(O)O)N

InChI 1/C5H15N4O3P/c6-3-1-2-4-8-5(7)9-13(10,11)12/h1-4,6H2,(H5,7,8,9,10,11,12)/f/h9-11H,7H2

InChI_3D 1S/C5H15N4O3P/c6-3-1-2-4-8-5(7)9-13(10,11)12/h1-4,6H2,(H5,7,8,9,10,11,12)

AuxInfo 1/1/N:3,2,5,4,1,8,7,6,9,10,11,12,13/E:(10,11,12)/F:3,2,5,4,1,8,7,6,9,11,12,10,13/E:(10,11)/rA:28nCCCCCNNNNOOOPHHHHHHHHHHHHHHH/rB:;s2;s2;s3;w1s4;s1;s5;s1;;;;s9d10s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s11;s12;/rC:;2,-1.7321,0;2.5,-2.5981,0;1.5,-.866,0;3,-3.4641,0;1,0,0;-.5,-.866,0;3.5,-4.3301,0;-.5,.866,0;-.866,2.2321,0;.866,1.2321,0;.5,2.5981,0;0,1.7321,0;2.433,-1.4821,0;1.567,-1.9821,0;2.933,-2.3481,0;2.067,-2.8481,0;1.933,-.616,0;1.067,-1.116,0;3.433,-3.2141,0;2.567,-3.7141,0;-.25,-1.299,0;-1,-.866,0;4,-4.3301,0;3.25,-4.7631,0;-1,.866,0;1.299,1.4821,0;.25,3.0311,0;

Duplicates ChEBI190391_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190391_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190391_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190391_p0.sdf

Formula	C₅H₁₅N₄O₃P
MW	210.17
InChIKey	XRIJEUUBWMQQRI-VPYORQCGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.6
logP	0.5138
PSA	143.77
MR	49.0376
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.1699
PM7_Total_Energy_ev	-2624.93322
PM7_Electronic_Energy_ev	-13909.37773
PM7_Dipole_Debye	4.18748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	239.83
PM7_COSMO_Volue_cubic_ang	242.33
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	8.847
PM7_Global_Hardness_ev	4.4235
PM7_Global_Softness_ev	0.22606533288120267
PM7_Chemical_Potential_ev	-4.5165
PM7_Electronigativity_ev	4.5165
PM7_Back_Donation_Energy_ev	-1.105875
PM7_Electrophilicity_ev	2.305727619532045
OPENEYE_Name	[[(~{E})-~{N}'-(4-aminobutyl)carbamimidoyl]amino]phosphonic acid
SMILES	C(=NCCCCN)(N)NP(=O)(O)O
Canonical_SMILES	NCCCC/N=C(/NP(=O)(O)O)N
InChI	1/C5H15N4O3P/c6-3-1-2-4-8-5(7)9-13(10,11)12/h1-4,6H2,(H5,7,8,9,10,11,12)/f/h9-11H,7H2
InChI_3D	1S/C5H15N4O3P/c6-3-1-2-4-8-5(7)9-13(10,11)12/h1-4,6H2,(H5,7,8,9,10,11,12)
AuxInfo	1/1/N:3,2,5,4,1,8,7,6,9,10,11,12,13/E:(10,11,12)/F:3,2,5,4,1,8,7,6,9,11,12,10,13/E:(10,11)/rA:28nCCCCCNNNNOOOPHHHHHHHHHHHHHHH/rB:;s2;s2;s3;w1s4;s1;s5;s1;;;;s9d10s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s11;s12;/rC:;2,-1.7321,0;2.5,-2.5981,0;1.5,-.866,0;3,-3.4641,0;1,0,0;-.5,-.866,0;3.5,-4.3301,0;-.5,.866,0;-.866,2.2321,0;.866,1.2321,0;.5,2.5981,0;0,1.7321,0;2.433,-1.4821,0;1.567,-1.9821,0;2.933,-2.3481,0;2.067,-2.8481,0;1.933,-.616,0;1.067,-1.116,0;3.433,-3.2141,0;2.567,-3.7141,0;-.25,-1.299,0;-1,-.866,0;4,-4.3301,0;3.25,-4.7631,0;-1,.866,0;1.299,1.4821,0;.25,3.0311,0;
Duplicates	ChEBI190391_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190391_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190391_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190391_p0.sdf