CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177796_p0 (94044)

Formula C₄H₈N₃O₄P

MW 193.1

InChIKey HIPLEPXPNLWKCQ-AJRPXHCRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP -1.2366

PSA 112.04

MR 47.6278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.21066

PM7_Total_Energy_ev -2517.13607

PM7_Electronic_Energy_ev -11913.82831

PM7_Dipole_Debye 3.86052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 194.35

PM7_COSMO_Volue_cubic_ang 190.7

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 9.12

PM7_Global_Hardness_ev 4.56

PM7_Global_Softness_ev 0.21929824561403508

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -1.14

PM7_Electrophilicity_ev 2.5347438596491227

OPENEYE_Name [(~{E})-(1-methyl-4-oxo-imidazolidin-2-ylidene)amino]phosphonic acid

SMILES C1(=O)CN(C(=NP(=O)(O)O)N1)C

Canonical_SMILES O=C1N/C(=NP(=O)(O)O)/N(C1)C

InChI 1/C4H8N3O4P/c1-7-2-3(8)5-4(7)6-12(9,10)11/h2H2,1H3,(H3,5,6,8,9,10,11)/f/h5,9-10H

InChI_3D 1S/C4H8N3O4P/c1-7-2-3(8)5-4(7)6-12(9,10)11/h2H2,1H3,(H3,5,6,8,9,10,11)

AuxInfo 1/1/N:4,3,1,2,6,5,7,8,9,10,11,12/E:(9,10,11)/F:4,3,1,2,6,5,7,8,10,11,9,12/E:(9,10)/rA:20nCCCCNNNOOOOPHHHHHHHH/rB:;s1;;w2;s1s2;s2s3s4;d1;;;;s5d9s10s11;s3;s3;s4;s4;s4;s6;s10;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.3367,-.1527,0;3.6769,1.3318,0;3.7491,-.0806,0;3.0068,.5895,0;-.7634,.7488,0;-.5571,1.3846,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;1.2948,-.4048,0;4.1659,1.2272,0;3.6445,-.5695,0;

Duplicates ChEBI177796_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177796_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177796_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177796_p0.sdf

Formula	C₄H₈N₃O₄P
MW	193.1
InChIKey	HIPLEPXPNLWKCQ-AJRPXHCRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	-1.2366
PSA	112.04
MR	47.6278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.21066
PM7_Total_Energy_ev	-2517.13607
PM7_Electronic_Energy_ev	-11913.82831
PM7_Dipole_Debye	3.86052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	194.35
PM7_COSMO_Volue_cubic_ang	190.7
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	9.12
PM7_Global_Hardness_ev	4.56
PM7_Global_Softness_ev	0.21929824561403508
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-1.14
PM7_Electrophilicity_ev	2.5347438596491227
OPENEYE_Name	[(~{E})-(1-methyl-4-oxo-imidazolidin-2-ylidene)amino]phosphonic acid
SMILES	C1(=O)CN(C(=NP(=O)(O)O)N1)C
Canonical_SMILES	O=C1N/C(=NP(=O)(O)O)/N(C1)C
InChI	1/C4H8N3O4P/c1-7-2-3(8)5-4(7)6-12(9,10)11/h2H2,1H3,(H3,5,6,8,9,10,11)/f/h5,9-10H
InChI_3D	1S/C4H8N3O4P/c1-7-2-3(8)5-4(7)6-12(9,10)11/h2H2,1H3,(H3,5,6,8,9,10,11)
AuxInfo	1/1/N:4,3,1,2,6,5,7,8,9,10,11,12/E:(9,10,11)/F:4,3,1,2,6,5,7,8,10,11,9,12/E:(9,10)/rA:20nCCCCNNNOOOOPHHHHHHHH/rB:;s1;;w2;s1s2;s2s3s4;d1;;;;s5d9s10s11;s3;s3;s4;s4;s4;s6;s10;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.3367,-.1527,0;3.6769,1.3318,0;3.7491,-.0806,0;3.0068,.5895,0;-.7634,.7488,0;-.5571,1.3846,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;1.2948,-.4048,0;4.1659,1.2272,0;3.6445,-.5695,0;
Duplicates	ChEBI177796_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177796_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177796_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177796_p0.sdf