CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180900_p7 (96686)

Formula C₈H₁₃N₂O₅P

MW 248.17

InChIKey VZXMZMJSGLFKQI-YYWJLUQZNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -7.79

logP -0.4829

PSA 124.49

MR 65.2313

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.90012

PM7_Total_Energy_ev -3182.73913

PM7_Electronic_Energy_ev -17880.25667

PM7_Dipole_Debye 21.16952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.053

PM7_LUMO_Energy_ev 4.826

PM7_COSMO_Area_square_ang 249.69

PM7_COSMO_Volue_cubic_ang 274.02

PM7_Electron_Affinity_ev -4.826

PM7_Ionization_Energy_ev 0.053

PM7_Energy_Gap_ev 4.879

PM7_Global_Hardness_ev 2.4395

PM7_Global_Softness_ev 0.4099200655872105

PM7_Chemical_Potential_ev 2.3865

PM7_Electronigativity_ev -2.3865

PM7_Back_Donation_Energy_ev -0.609875

PM7_Electrophilicity_ev 1.1673257327321171

OPENEYE_Name (2~{R},4~{S})-4-(3-phosphonatoallyl)piperazin-1-ium-2-carboxylate

SMILES C(=CP(=O)([O-])[O-])CN1CC[NH2+]C(C1)C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1[NH2+]CCN(C1)C/C=C/P(=O)(O)O

InChI 1/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/p-2/fC8H13N2O5P/h9H/q-2

InChI_3D 1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/p+1/b5-1+/t7-/m1/s1

AuxInfo 1/1/N:1,4,8,5,2,6,7,3,9,10,11,13,12,14,15,16/E:(11,12)(13,14,15)/F:m/E:m/rA:29cCCCCCCCCN+NOOO-O-O-PHHHHHHHHHHHHH/rB:w1;;;s4;;s3s6;s1;s4s7;s5s6s8;d3;;s3;;;s2d12s14s15;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:.8674,-2.4976,0;.0014,-2.9976,0;2.3397,2.6472,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,1.5126,0;.8674,-.4976,0;3.3251,2.8171,0;1.0014,-3.9976,0;1.6998,3.4158,0;-.9986,-3.9976,0;.0014,-4.9976,0;.0014,-3.9976,0;1.3004,-2.7476,0;-.4316,-2.7476,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;.5453,1.895,0;1.1895,1.895,0;

Duplicates ChEBI180900_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180900_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180900_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180900_p7.sdf

Formula	C₈H₁₃N₂O₅P
MW	248.17
InChIKey	VZXMZMJSGLFKQI-YYWJLUQZNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-7.79
logP	-0.4829
PSA	124.49
MR	65.2313
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.90012
PM7_Total_Energy_ev	-3182.73913
PM7_Electronic_Energy_ev	-17880.25667
PM7_Dipole_Debye	21.16952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.053
PM7_LUMO_Energy_ev	4.826
PM7_COSMO_Area_square_ang	249.69
PM7_COSMO_Volue_cubic_ang	274.02
PM7_Electron_Affinity_ev	-4.826
PM7_Ionization_Energy_ev	0.053
PM7_Energy_Gap_ev	4.879
PM7_Global_Hardness_ev	2.4395
PM7_Global_Softness_ev	0.4099200655872105
PM7_Chemical_Potential_ev	2.3865
PM7_Electronigativity_ev	-2.3865
PM7_Back_Donation_Energy_ev	-0.609875
PM7_Electrophilicity_ev	1.1673257327321171
OPENEYE_Name	(2~{R},4~{S})-4-(3-phosphonatoallyl)piperazin-1-ium-2-carboxylate
SMILES	C(=CP(=O)([O-])[O-])CN1CC[NH2+]C(C1)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1[NH2+]CCN(C1)C/C=C/P(=O)(O)O
InChI	1/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/p-2/fC8H13N2O5P/h9H/q-2
InChI_3D	1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/p+1/b5-1+/t7-/m1/s1
AuxInfo	1/1/N:1,4,8,5,2,6,7,3,9,10,11,13,12,14,15,16/E:(11,12)(13,14,15)/F:m/E:m/rA:29cCCCCCCCCN+NOOO-O-O-PHHHHHHHHHHHHH/rB:w1;;;s4;;s3s6;s1;s4s7;s5s6s8;d3;;s3;;;s2d12s14s15;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:.8674,-2.4976,0;.0014,-2.9976,0;2.3397,2.6472,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,1.5126,0;.8674,-.4976,0;3.3251,2.8171,0;1.0014,-3.9976,0;1.6998,3.4158,0;-.9986,-3.9976,0;.0014,-4.9976,0;.0014,-3.9976,0;1.3004,-2.7476,0;-.4316,-2.7476,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;.5453,1.895,0;1.1895,1.895,0;
Duplicates	ChEBI180900_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180900_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180900_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180900_p7.sdf