CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9278_p0 (4205)

Formula C₆H₁₅N₂O₇P

MW 258.17

InChIKey UGKIWJFUWGWWEX-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 6

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 -365.46861

PM7_Total_Energy_ev -3557.51143

PM7_Electronic_Energy_ev -21313.28498

PM7_Dipole_Debye 5.20585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.807

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 238.12

PM7_COSMO_Volue_cubic_ang 266.53

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 9.807

PM7_Energy_Gap_ev 9.289

PM7_Global_Hardness_ev 4.6445

PM7_Global_Softness_ev 0.21530842932500807

PM7_Chemical_Potential_ev -5.1625

PM7_Electronigativity_ev 5.1625

PM7_Back_Donation_Energy_ev -1.161125

PM7_Electrophilicity_ev 2.869136209495102

OPENEYE_Name [(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-2,4-diamino-3,5,6-trihydroxy-cyclohexyl] dihydrogen phosphate

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

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

InChI 1/C6H15N2O7P/c7-1-3(9)2(8)6(5(11)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)6(5(11)4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6-/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,10,11,12,9,13,14,15,16/E:(12,13,14)/F:1,2,3,4,6,5,7,8,10,11,12,13,14,9,15,16/E:(12,13)/rA:31cCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;;s3;s4;s6;;;s5;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;2.1639,5.0215,0;1.1236,-1.3417,0;-2.5903,1.1954,0;-1.1275,3.3488,0;.8799,4.4288,0;2.7566,3.7374,0;1.4725,3.1448,0;1.8182,4.0831,0;-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;-.9574,3.8189,0;.795,4.9216,0;2.8414,3.2447,0;

Duplicates ChEBI9278_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9278_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9278_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9278_p0.sdf

Formula	C₆H₁₅N₂O₇P
MW	258.17
InChIKey	UGKIWJFUWGWWEX-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	6
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	-365.46861
PM7_Total_Energy_ev	-3557.51143
PM7_Electronic_Energy_ev	-21313.28498
PM7_Dipole_Debye	5.20585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.807
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	238.12
PM7_COSMO_Volue_cubic_ang	266.53
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	9.807
PM7_Energy_Gap_ev	9.289
PM7_Global_Hardness_ev	4.6445
PM7_Global_Softness_ev	0.21530842932500807
PM7_Chemical_Potential_ev	-5.1625
PM7_Electronigativity_ev	5.1625
PM7_Back_Donation_Energy_ev	-1.161125
PM7_Electrophilicity_ev	2.869136209495102
OPENEYE_Name	[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-2,4-diamino-3,5,6-trihydroxy-cyclohexyl] dihydrogen phosphate
SMILES	C1(C(C(C(C(C1O)O)OP(=O)(O)O)N)O)N
Canonical_SMILES	N[C@@H]1[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([C@@H]([C@H]1O)N)O
InChI	1/C6H15N2O7P/c7-1-3(9)2(8)6(5(11)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)6(5(11)4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,10,11,12,9,13,14,15,16/E:(12,13,14)/F:1,2,3,4,6,5,7,8,10,11,12,13,14,9,15,16/E:(12,13)/rA:31cCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;;s3;s4;s6;;;s5;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;2.1639,5.0215,0;1.1236,-1.3417,0;-2.5903,1.1954,0;-1.1275,3.3488,0;.8799,4.4288,0;2.7566,3.7374,0;1.4725,3.1448,0;1.8182,4.0831,0;-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;-.9574,3.8189,0;.795,4.9216,0;2.8414,3.2447,0;
Duplicates	ChEBI9278_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9278_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9278_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9278_p0.sdf