CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177796_p7 (94045)

Formula C₄H₇N₃O₄P

MW 192.09

InChIKey HIPLEPXPNLWKCQ-YFOWMHECNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1

logP -1.0224

PSA 123.53

MR 48.5905

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.98599

PM7_Total_Energy_ev -2503.48342

PM7_Electronic_Energy_ev -11945.33468

PM7_Dipole_Debye 13.28716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.435

PM7_LUMO_Energy_ev 3.22

PM7_COSMO_Area_square_ang 185.13

PM7_COSMO_Volue_cubic_ang 185.22

PM7_Electron_Affinity_ev -3.22

PM7_Ionization_Energy_ev 4.435

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -0.6075

PM7_Electronigativity_ev 0.6075

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 0.048211136512083606

OPENEYE_Name (~{E})-(1-methyl-4-oxo-imidazolidin-2-ylidene)-phosphonato-ammonium

SMILES C1(=O)CN(C(=[NH+]P(=O)([O-])[O-])N1)C

Canonical_SMILES O=C1N/C(=[NH]P(=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)/p-1/fC4H7N3O4P/h5-6H/q-1

InChI_3D 1S/C4H9N3O4P/c1-7-2-3(8)5-4(7)6-12(9,10)11/h6H,2H2,1H3,(H,5,8)(H2,9,10,11)/b6-4+

AuxInfo 1/1/N:4,3,1,2,6,5,7,8,9,10,11,12/E:(9,10,11)/F:m/E:m/rA:19nCCCCN+NNOOO-O-PHHHHHHH/rB:;s1;;w2;s1s2;s2s3s4;d1;;;;s5d9s10s11;s3;s3;s4;s4;s4;s6;s5;/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;2.3692,1.7486,0;

Duplicates ChEBI177796_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177796_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177796_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177796_p7.sdf

Formula	C₄H₇N₃O₄P
MW	192.09
InChIKey	HIPLEPXPNLWKCQ-YFOWMHECNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1
logP	-1.0224
PSA	123.53
MR	48.5905
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.98599
PM7_Total_Energy_ev	-2503.48342
PM7_Electronic_Energy_ev	-11945.33468
PM7_Dipole_Debye	13.28716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.435
PM7_LUMO_Energy_ev	3.22
PM7_COSMO_Area_square_ang	185.13
PM7_COSMO_Volue_cubic_ang	185.22
PM7_Electron_Affinity_ev	-3.22
PM7_Ionization_Energy_ev	4.435
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-0.6075
PM7_Electronigativity_ev	0.6075
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	0.048211136512083606
OPENEYE_Name	(~{E})-(1-methyl-4-oxo-imidazolidin-2-ylidene)-phosphonato-ammonium
SMILES	C1(=O)CN(C(=[NH+]P(=O)([O-])[O-])N1)C
Canonical_SMILES	O=C1N/C(=[NH]P(=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)/p-1/fC4H7N3O4P/h5-6H/q-1
InChI_3D	1S/C4H9N3O4P/c1-7-2-3(8)5-4(7)6-12(9,10)11/h6H,2H2,1H3,(H,5,8)(H2,9,10,11)/b6-4+
AuxInfo	1/1/N:4,3,1,2,6,5,7,8,9,10,11,12/E:(9,10,11)/F:m/E:m/rA:19nCCCCN+NNOOO-O-PHHHHHHH/rB:;s1;;w2;s1s2;s2s3s4;d1;;;;s5d9s10s11;s3;s3;s4;s4;s4;s6;s5;/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;2.3692,1.7486,0;
Duplicates	ChEBI177796_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177796_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177796_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177796_p7.sdf