CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28968_s0_p0_t1 (8516)

Formula C₄H₁₁N₃O₇P₂

MW 275.09

InChIKey SKVVAASQKFJYKN-BBGDSVOANA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.42

logP 0.0522

PSA 194.81

MR 54.4812

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -395.81462

PM7_Total_Energy_ev -3621.78914

PM7_Electronic_Energy_ev -19365.16512

PM7_Dipole_Debye 11.13741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.653

PM7_LUMO_Energy_ev 6.427

PM7_COSMO_Area_square_ang 248.22

PM7_COSMO_Volue_cubic_ang 262

PM7_Electron_Affinity_ev -6.427

PM7_Ionization_Energy_ev 1.653

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev 2.387

PM7_Electronigativity_ev -2.387

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 0.7051694306930693

OPENEYE_Name 2-[amino-(phosphonatoamino)methylene]ammonioethyl methyl phosphate

SMILES C(=[NH+]CCOP(=O)([O-])OC)(N)NP(=O)([O-])[O-]

Canonical_SMILES CO[P@](=O)(OCC/[NH]=C(/NP(=O)(O)O)N)O

InChI 1/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2/fC4H11N3O7P2/h6-7H,5H2/q-2

InChI_3D 1S/C4H14N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h6H,2-3,5H2,1H3,(H,11,12)(H3,7,8,9,10)/b6-4+

AuxInfo 1/1/N:2,3,4,1,5,7,6,8,9,11,10,12,13,14,15,16/E:(8,9,10)(11,12)/F:m/E:m/rA:27cCCCCNNN+O-O-O-OOOOPPHHHHHHHHHHH/rB:;;s3;s1;s1;w1s3;;;;;;s2;s4;s6s8s9d11;s10d12s13s14;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;4,5.1962,0;1.5,.866,0;2,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,1.866,0;-1.5,-.134,0;2.134,3.9641,0;-2.5,.866,0;3.866,2.9641,0;3.5,4.3301,0;2.5,2.5981,0;-1.5,.866,0;3,3.4641,0;4.433,4.9462,0;3.567,5.4462,0;4.25,5.6292,0;1.933,.616,0;1.067,1.116,0;1.567,1.9821,0;2.433,1.4821,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;1.25,-.433,0;

Duplicates ChEBI28968_s0_p0_t1;ChEBI28968_s0_p7_t0;ChEBI28968_s0_p7_t1;ChEBI58599_s0_t0;ChEBI58599_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28968_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28968_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28968_s0_p0_t1.sdf

Formula	C₄H₁₁N₃O₇P₂
MW	275.09
InChIKey	SKVVAASQKFJYKN-BBGDSVOANA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.42
logP	0.0522
PSA	194.81
MR	54.4812
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-395.81462
PM7_Total_Energy_ev	-3621.78914
PM7_Electronic_Energy_ev	-19365.16512
PM7_Dipole_Debye	11.13741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.653
PM7_LUMO_Energy_ev	6.427
PM7_COSMO_Area_square_ang	248.22
PM7_COSMO_Volue_cubic_ang	262
PM7_Electron_Affinity_ev	-6.427
PM7_Ionization_Energy_ev	1.653
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	2.387
PM7_Electronigativity_ev	-2.387
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	0.7051694306930693
OPENEYE_Name	2-[amino-(phosphonatoamino)methylene]ammonioethyl methyl phosphate
SMILES	C(=[NH+]CCOP(=O)([O-])OC)(N)NP(=O)([O-])[O-]
Canonical_SMILES	CO[P@](=O)(OCC/[NH]=C(/NP(=O)(O)O)N)O
InChI	1/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2/fC4H11N3O7P2/h6-7H,5H2/q-2
InChI_3D	1S/C4H14N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h6H,2-3,5H2,1H3,(H,11,12)(H3,7,8,9,10)/b6-4+
AuxInfo	1/1/N:2,3,4,1,5,7,6,8,9,11,10,12,13,14,15,16/E:(8,9,10)(11,12)/F:m/E:m/rA:27cCCCCNNN+O-O-O-OOOOPPHHHHHHHHHHH/rB:;;s3;s1;s1;w1s3;;;;;;s2;s4;s6s8s9d11;s10d12s13s14;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;4,5.1962,0;1.5,.866,0;2,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,1.866,0;-1.5,-.134,0;2.134,3.9641,0;-2.5,.866,0;3.866,2.9641,0;3.5,4.3301,0;2.5,2.5981,0;-1.5,.866,0;3,3.4641,0;4.433,4.9462,0;3.567,5.4462,0;4.25,5.6292,0;1.933,.616,0;1.067,1.116,0;1.567,1.9821,0;2.433,1.4821,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;1.25,-.433,0;
Duplicates	ChEBI28968_s0_p0_t1;ChEBI28968_s0_p7_t0;ChEBI28968_s0_p7_t1;ChEBI58599_s0_t0;ChEBI58599_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28968_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28968_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28968_s0_p0_t1.sdf