CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18039_s0_p0_t1 (6782)

Formula C₆H₁₄N₄O₉P₂

MW 348.15

InChIKey QOYUHKALUMVCHB-RLVWRPCONA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 13

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -8.05

logP -1.8825

PSA 259.75

MR 69.8321

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -487.23449

PM7_Total_Energy_ev -4685.10631

PM7_Electronic_Energy_ev -30999.81872

PM7_Dipole_Debye 11.05026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.65

PM7_LUMO_Energy_ev 5.83

PM7_COSMO_Area_square_ang 278.56

PM7_COSMO_Volue_cubic_ang 328.92

PM7_Electron_Affinity_ev -5.83

PM7_Ionization_Energy_ev 2.65

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev 1.59

PM7_Electronigativity_ev -1.59

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 0.298125

OPENEYE_Name (2~{S})-3-[2-[amino-(phosphonatoamino)methylene]ammonioethoxy-oxido-phosphoryl]oxy-2-azaniumyl-propanoate

SMILES C(=O)(C(COP(=O)([O-])OCC[NH+]=C(N)NP(=O)([O-])[O-])[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H](CO[P@@](=O)(OCC/[NH]=C(/NP(=O)(O)O)N)O)[NH3+]

InChI 1/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/fC6H14N4O9P2/h7,9-10H,8H2/q-2

InChI_3D 1S/C6H17N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4,9H,1-3,7-8H2,(H,11,12)(H,16,17)(H3,10,13,14,15)/p+1/b9-6+/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,10,7,9,8,11,15,12,13,16,14,17,18,19,20,21/E:(11,12)(13,14,15)(16,17)/F:m/E:m/rA:35cCCCCCCNNN+N+O-O-O-O-OOOOOPPHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s2;s2;w2s3;s6;s1;;;;d1;;;s4;s5;s8s12s13d16;s14d17s18s19;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;5.5622,-5.366,0;4.6962,-3.866,0;3.8301,-3.366,0;.366,-1.366,0;-.5,-.866,0;6.4282,-5.866,0;4.6962,-5.866,0;5.5622,-4.366,0;-1.366,-.366,0;-.5,.866,0;3.6962,-6.866,0;5.6962,-6.866,0;2.5981,-1.5,0;1,0,0;4.6962,-7.866,0;1.5981,-3.2321,0;2.9641,-2.866,0;1.2321,-1.866,0;4.6962,-6.866,0;2.0981,-2.366,0;4.9462,-3.433,0;4.4462,-4.299,0;3.5801,-3.799,0;4.0801,-2.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;6.8612,-5.616,0;6.4282,-6.366,0;4.2631,-5.616,0;5.9952,-4.116,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI18039_s0_p0_t1;ChEBI18039_s0_p7_t0;ChEBI18039_s0_p7_t1;ChEBI35265_s0_p0_t1;ChEBI35265_s0_p7_t0;ChEBI35265_s0_p7_t1;ChEBI58356_s0_t0;ChEBI58356_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18039_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18039_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18039_s0_p0_t1.sdf

Formula	C₆H₁₄N₄O₉P₂
MW	348.15
InChIKey	QOYUHKALUMVCHB-RLVWRPCONA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	13
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-8.05
logP	-1.8825
PSA	259.75
MR	69.8321
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-487.23449
PM7_Total_Energy_ev	-4685.10631
PM7_Electronic_Energy_ev	-30999.81872
PM7_Dipole_Debye	11.05026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.65
PM7_LUMO_Energy_ev	5.83
PM7_COSMO_Area_square_ang	278.56
PM7_COSMO_Volue_cubic_ang	328.92
PM7_Electron_Affinity_ev	-5.83
PM7_Ionization_Energy_ev	2.65
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	1.59
PM7_Electronigativity_ev	-1.59
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	0.298125
OPENEYE_Name	(2~{S})-3-[2-[amino-(phosphonatoamino)methylene]ammonioethoxy-oxido-phosphoryl]oxy-2-azaniumyl-propanoate
SMILES	C(=O)(C(COP(=O)([O-])OCC[NH+]=C(N)NP(=O)([O-])[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CO[P@@](=O)(OCC/[NH]=C(/NP(=O)(O)O)N)O)[NH3+]
InChI	1/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/fC6H14N4O9P2/h7,9-10H,8H2/q-2
InChI_3D	1S/C6H17N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4,9H,1-3,7-8H2,(H,11,12)(H,16,17)(H3,10,13,14,15)/p+1/b9-6+/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,10,7,9,8,11,15,12,13,16,14,17,18,19,20,21/E:(11,12)(13,14,15)(16,17)/F:m/E:m/rA:35cCCCCCCNNN+N+O-O-O-O-OOOOOPPHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s2;s2;w2s3;s6;s1;;;;d1;;;s4;s5;s8s12s13d16;s14d17s18s19;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;5.5622,-5.366,0;4.6962,-3.866,0;3.8301,-3.366,0;.366,-1.366,0;-.5,-.866,0;6.4282,-5.866,0;4.6962,-5.866,0;5.5622,-4.366,0;-1.366,-.366,0;-.5,.866,0;3.6962,-6.866,0;5.6962,-6.866,0;2.5981,-1.5,0;1,0,0;4.6962,-7.866,0;1.5981,-3.2321,0;2.9641,-2.866,0;1.2321,-1.866,0;4.6962,-6.866,0;2.0981,-2.366,0;4.9462,-3.433,0;4.4462,-4.299,0;3.5801,-3.799,0;4.0801,-2.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;6.8612,-5.616,0;6.4282,-6.366,0;4.2631,-5.616,0;5.9952,-4.116,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI18039_s0_p0_t1;ChEBI18039_s0_p7_t0;ChEBI18039_s0_p7_t1;ChEBI35265_s0_p0_t1;ChEBI35265_s0_p7_t0;ChEBI35265_s0_p7_t1;ChEBI58356_s0_t0;ChEBI58356_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18039_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18039_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18039_s0_p0_t1.sdf