CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9279_p0 (4207)

Formula C₆H₁₅N₂O₇P

MW 258.17

InChIKey JOZGBZPOJJCPEP-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.97

logP -2.3842

PSA 189.3

MR 49.8143

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.27574

PM7_Total_Energy_ev -3557.73051

PM7_Electronic_Energy_ev -21348.51775

PM7_Dipole_Debye 3.6195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.983

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 234.6

PM7_COSMO_Volue_cubic_ang 262.97

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 9.983

PM7_Energy_Gap_ev 9.302

PM7_Global_Hardness_ev 4.651

PM7_Global_Softness_ev 0.2150075252633842

PM7_Chemical_Potential_ev -5.332

PM7_Electronigativity_ev 5.332

PM7_Back_Donation_Energy_ev -1.16275

PM7_Electrophilicity_ev 3.0563560524618363

OPENEYE_Name [(2~{S},3~{R},5~{S},6~{R})-3,5-diamino-2,4,6-trihydroxy-cyclohexyl] dihydrogen phosphate

SMILES C1(C(C(C(C(C1O)OP(=O)(O)O)O)N)O)N

Canonical_SMILES O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([C@@H]([C@H]1N)O)N

InChI 1/C6H15N2O7P/c7-1-3(9)2(8)5(11)6(4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C6H15N2O7P/c7-1-3(9)2(8)5(11)6(4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,11,12,9,13,14,15,16/E:(1,2)(4,5)(7,8)(10,11)(12,13,14)/F:1,2,3,4,5,6,7,8,10,11,12,13,14,9,15,16/E:(1,2)(4,5)(7,8)(10,11)(12,13)/rA:31cCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;;s3;s4;s5;;;s6;d9s13s14s15;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.5366,3.4692,0;-1.007,4.7578,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.9122,.4164,0;2.7627,1.2694,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.9652,3.2297,0;-3.0068,3.6393,0;-.5368,4.5877,0;

Duplicates ChEBI9279_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9279_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9279_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9279_p0.sdf

Formula	C₆H₁₅N₂O₇P
MW	258.17
InChIKey	JOZGBZPOJJCPEP-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.97
logP	-2.3842
PSA	189.3
MR	49.8143
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.27574
PM7_Total_Energy_ev	-3557.73051
PM7_Electronic_Energy_ev	-21348.51775
PM7_Dipole_Debye	3.6195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.983
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	234.6
PM7_COSMO_Volue_cubic_ang	262.97
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	9.983
PM7_Energy_Gap_ev	9.302
PM7_Global_Hardness_ev	4.651
PM7_Global_Softness_ev	0.2150075252633842
PM7_Chemical_Potential_ev	-5.332
PM7_Electronigativity_ev	5.332
PM7_Back_Donation_Energy_ev	-1.16275
PM7_Electrophilicity_ev	3.0563560524618363
OPENEYE_Name	[(2~{S},3~{R},5~{S},6~{R})-3,5-diamino-2,4,6-trihydroxy-cyclohexyl] dihydrogen phosphate
SMILES	C1(C(C(C(C(C1O)OP(=O)(O)O)O)N)O)N
Canonical_SMILES	O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([C@@H]([C@H]1N)O)N
InChI	1/C6H15N2O7P/c7-1-3(9)2(8)5(11)6(4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C6H15N2O7P/c7-1-3(9)2(8)5(11)6(4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,11,12,9,13,14,15,16/E:(1,2)(4,5)(7,8)(10,11)(12,13,14)/F:1,2,3,4,5,6,7,8,10,11,12,13,14,9,15,16/E:(1,2)(4,5)(7,8)(10,11)(12,13)/rA:31cCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;;s3;s4;s5;;;s6;d9s13s14s15;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.5366,3.4692,0;-1.007,4.7578,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.9122,.4164,0;2.7627,1.2694,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.9652,3.2297,0;-3.0068,3.6393,0;-.5368,4.5877,0;
Duplicates	ChEBI9279_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9279_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9279_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9279_p0.sdf