CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182942_p0 (97844)

Formula C₆H₁₄NO₇P

MW 243.15

InChIKey LPKRXZYMMPGJFP-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.39

logP -1.7561

PSA 152.28

MR 47.0301

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.97987

PM7_Total_Energy_ev -3357.91182

PM7_Electronic_Energy_ev -18999.22979

PM7_Dipole_Debye 3.85283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.09

PM7_LUMO_Energy_ev -0.178

PM7_COSMO_Area_square_ang 233.16

PM7_COSMO_Volue_cubic_ang 251.11

PM7_Electron_Affinity_ev 0.178

PM7_Ionization_Energy_ev 10.09

PM7_Energy_Gap_ev 9.912

PM7_Global_Hardness_ev 4.956

PM7_Global_Softness_ev 0.20177562550443906

PM7_Chemical_Potential_ev -5.134

PM7_Electronigativity_ev 5.134

PM7_Back_Donation_Energy_ev -1.239

PM7_Electrophilicity_ev 2.6591965294592415

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

SMILES C1C(C(C(C(O1)COP(=O)(O)O)O)O)N

Canonical_SMILES O[C@@H]1[C@H](OC[C@@H]([C@H]1O)N)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)/f/h10-11H

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)/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:1,6,2,5,3,4,7,10,11,12,13,8,9,14,15/E:(10,11)/rA:29cCCCCCCNOOOOOOOPHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;;s1s5;s3;s4;;;s6;d8s12s13s14;s1;s1;s2;s3;s4;s5;s6;s6;s7;s7;s10;s11;s12;s13;/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;-1.9551,-1.2359,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;3.4866,4.9956,0;.8413,5.0473,0;

Duplicates ChEBI182942_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182942_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182942_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182942_p0.sdf

Formula	C₆H₁₄NO₇P
MW	243.15
InChIKey	LPKRXZYMMPGJFP-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.39
logP	-1.7561
PSA	152.28
MR	47.0301
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.97987
PM7_Total_Energy_ev	-3357.91182
PM7_Electronic_Energy_ev	-18999.22979
PM7_Dipole_Debye	3.85283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.09
PM7_LUMO_Energy_ev	-0.178
PM7_COSMO_Area_square_ang	233.16
PM7_COSMO_Volue_cubic_ang	251.11
PM7_Electron_Affinity_ev	0.178
PM7_Ionization_Energy_ev	10.09
PM7_Energy_Gap_ev	9.912
PM7_Global_Hardness_ev	4.956
PM7_Global_Softness_ev	0.20177562550443906
PM7_Chemical_Potential_ev	-5.134
PM7_Electronigativity_ev	5.134
PM7_Back_Donation_Energy_ev	-1.239
PM7_Electrophilicity_ev	2.6591965294592415
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-5-amino-3,4-dihydroxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate
SMILES	C1C(C(C(C(O1)COP(=O)(O)O)O)O)N
Canonical_SMILES	O[C@@H]1[C@H](OC[C@@H]([C@H]1O)N)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)/f/h10-11H
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)/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:1,6,2,5,3,4,7,10,11,12,13,8,9,14,15/E:(10,11)/rA:29cCCCCCCNOOOOOOOPHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;;s1s5;s3;s4;;;s6;d8s12s13s14;s1;s1;s2;s3;s4;s5;s6;s6;s7;s7;s10;s11;s12;s13;/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;-1.9551,-1.2359,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;3.4866,4.9956,0;.8413,5.0473,0;
Duplicates	ChEBI182942_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182942_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182942_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182942_p0.sdf