CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182942_p7 (97845)

Formula C₆H₁₃NO₇P

MW 242.15

InChIKey LPKRXZYMMPGJFP-YQSJUURQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.72

logP -3.1732

PSA 153.9

MR 48.2878

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.38016

PM7_Total_Energy_ev -3343.23785

PM7_Electronic_Energy_ev -19949.43705

PM7_Dipole_Debye 11.42013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.769

PM7_LUMO_Energy_ev 4.316

PM7_COSMO_Area_square_ang 206.58

PM7_COSMO_Volue_cubic_ang 234

PM7_Electron_Affinity_ev -4.316

PM7_Ionization_Energy_ev 4.769

PM7_Energy_Gap_ev 9.085

PM7_Global_Hardness_ev 4.5425

PM7_Global_Softness_ev 0.2201430930104568

PM7_Chemical_Potential_ev -0.2265

PM7_Electronigativity_ev 0.2265

PM7_Back_Donation_Energy_ev -1.135625

PM7_Electrophilicity_ev 0.005646917996697854

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S})-5-azaniumyl-3,4-dihydroxy-tetrahydropyran-2-yl]methyl phosphate

SMILES C1C(C(C(C(O1)COP(=O)([O-])[O-])O)O)[NH3+]

Canonical_SMILES O[C@@H]1[C@H](OC[C@@H]([C@H]1O)[NH3+])COP(=O)(O)O

InChI 1/C6H14NO7P/c7-3-1-13-4(6(9)5(3)8)2-14-15(10,11)12/h3-6,8-9H,1-2,7H2,(H2,10,11,12)/p-1/fC6H13NO7P/h7H/q-1

InChI_3D 1S/C6H14NO7P/c7-3-1-13-4(6(9)5(3)8)2-14-15(10,11)12/h3-6,8-9H,1-2,7H2,(H2,10,11,12)/p+1/t3-,4+,5+,6+/m0/s1

AuxInfo 1/1/N:1,6,2,5,3,4,7,10,11,8,12,13,9,14,15/E:(10,11,12)/F:m/E:m/rA:28cCCCCCCN+OOOOO-O-OPHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;;s1s5;s3;s4;;;s6;d8s12s13s14;s1;s1;s2;s3;s4;s5;s6;s6;s7;s7;s10;s11;s7;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-1.4629,-1.1481,0;2.5096,5.9598,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-.9927,-1.3182,0;-1.933,-.978,0;.9521,-1.8113,0;2.9122,.4164,0;-1.633,-1.6183,0;

Duplicates ChEBI182942_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182942_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182942_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182942_p7.sdf

Formula	C₆H₁₃NO₇P
MW	242.15
InChIKey	LPKRXZYMMPGJFP-YQSJUURQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.72
logP	-3.1732
PSA	153.9
MR	48.2878
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.38016
PM7_Total_Energy_ev	-3343.23785
PM7_Electronic_Energy_ev	-19949.43705
PM7_Dipole_Debye	11.42013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.769
PM7_LUMO_Energy_ev	4.316
PM7_COSMO_Area_square_ang	206.58
PM7_COSMO_Volue_cubic_ang	234
PM7_Electron_Affinity_ev	-4.316
PM7_Ionization_Energy_ev	4.769
PM7_Energy_Gap_ev	9.085
PM7_Global_Hardness_ev	4.5425
PM7_Global_Softness_ev	0.2201430930104568
PM7_Chemical_Potential_ev	-0.2265
PM7_Electronigativity_ev	0.2265
PM7_Back_Donation_Energy_ev	-1.135625
PM7_Electrophilicity_ev	0.005646917996697854
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-5-azaniumyl-3,4-dihydroxy-tetrahydropyran-2-yl]methyl phosphate
SMILES	C1C(C(C(C(O1)COP(=O)([O-])[O-])O)O)[NH3+]
Canonical_SMILES	O[C@@H]1[C@H](OC[C@@H]([C@H]1O)[NH3+])COP(=O)(O)O
InChI	1/C6H14NO7P/c7-3-1-13-4(6(9)5(3)8)2-14-15(10,11)12/h3-6,8-9H,1-2,7H2,(H2,10,11,12)/p-1/fC6H13NO7P/h7H/q-1
InChI_3D	1S/C6H14NO7P/c7-3-1-13-4(6(9)5(3)8)2-14-15(10,11)12/h3-6,8-9H,1-2,7H2,(H2,10,11,12)/p+1/t3-,4+,5+,6+/m0/s1
AuxInfo	1/1/N:1,6,2,5,3,4,7,10,11,8,12,13,9,14,15/E:(10,11,12)/F:m/E:m/rA:28cCCCCCCN+OOOOO-O-OPHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;;s1s5;s3;s4;;;s6;d8s12s13s14;s1;s1;s2;s3;s4;s5;s6;s6;s7;s7;s10;s11;s7;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-1.4629,-1.1481,0;2.5096,5.9598,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-.9927,-1.3182,0;-1.933,-.978,0;.9521,-1.8113,0;2.9122,.4164,0;-1.633,-1.6183,0;
Duplicates	ChEBI182942_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182942_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182942_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182942_p7.sdf