CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27788_s0 (7827)

Formula C₈H₁₆NO₁₀P

MW 317.19

InChIKey VKPOEZPMXKUZBS-LZORYWITNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.93

logP -3.5973

PSA 195.82

MR 59.262

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -495.27652

PM7_Total_Energy_ev -4516.7602

PM7_Electronic_Energy_ev -28895.11851

PM7_Dipole_Debye 2.46859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.267

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 295.58

PM7_COSMO_Volue_cubic_ang 321.98

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 10.267

PM7_Energy_Gap_ev 9.899

PM7_Global_Hardness_ev 4.9495

PM7_Global_Softness_ev 0.2020406101626427

PM7_Chemical_Potential_ev -5.3175

PM7_Electronigativity_ev 5.3175

PM7_Back_Donation_Energy_ev -1.237375

PM7_Electrophilicity_ev 2.856430573795333

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,6-trihydroxy-5-[(2-hydroxyacetyl)amino]tetrahydropyran-2-yl]methyl dihydrogen phosphate

SMILES C(=O)(CO)NC1C(C(C(OC1O)COP(=O)(O)O)O)O

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

InChI 1/C8H16NO10P/c10-1-4(11)9-5-7(13)6(12)3(19-8(5)14)2-18-20(15,16)17/h3,5-8,10,12-14H,1-2H2,(H,9,11)(H2,15,16,17)/f/h9,15-16H

InChI_3D 1S/C8H16NO10P/c10-1-4(11)9-5-7(13)6(12)3(19-8(5)14)2-18-20(15,16)17/h3,5-8,10,12-14H,1-2H2,(H,9,11)(H2,15,16,17)/t3-,5+,6-,7-,8+/m1/s1

AuxInfo 1/1/N:7,8,5,1,2,4,3,6,9,16,10,14,13,15,11,17,18,19,12,20/E:(15,16,17)/F:7,8,5,1,2,4,3,6,9,16,10,14,13,15,17,18,11,19,12,20/E:(15,16)/rA:36cCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s1s2;d1;;s5s6;s3;s4;s6;s7;;;s8;d11s17s18s19;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;s18;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.7875,-2.264,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;2.5096,5.9598,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;-3.1277,-3.2044,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;-3.62,-3.2922,0;3.4866,4.9956,0;.8413,5.0473,0;

Duplicates ChEBI27788_s0;ChEBI88130_s0;ChEBI165239

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27788_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27788_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27788_s0.sdf

Formula	C₈H₁₆NO₁₀P
MW	317.19
InChIKey	VKPOEZPMXKUZBS-LZORYWITNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.93
logP	-3.5973
PSA	195.82
MR	59.262
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-495.27652
PM7_Total_Energy_ev	-4516.7602
PM7_Electronic_Energy_ev	-28895.11851
PM7_Dipole_Debye	2.46859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.267
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	295.58
PM7_COSMO_Volue_cubic_ang	321.98
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	10.267
PM7_Energy_Gap_ev	9.899
PM7_Global_Hardness_ev	4.9495
PM7_Global_Softness_ev	0.2020406101626427
PM7_Chemical_Potential_ev	-5.3175
PM7_Electronigativity_ev	5.3175
PM7_Back_Donation_Energy_ev	-1.237375
PM7_Electrophilicity_ev	2.856430573795333
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,6-trihydroxy-5-[(2-hydroxyacetyl)amino]tetrahydropyran-2-yl]methyl dihydrogen phosphate
SMILES	C(=O)(CO)NC1C(C(C(OC1O)COP(=O)(O)O)O)O
Canonical_SMILES	OCC(=O)N[C@@H]1[C@@H](O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)(O)O
InChI	1/C8H16NO10P/c10-1-4(11)9-5-7(13)6(12)3(19-8(5)14)2-18-20(15,16)17/h3,5-8,10,12-14H,1-2H2,(H,9,11)(H2,15,16,17)/f/h9,15-16H
InChI_3D	1S/C8H16NO10P/c10-1-4(11)9-5-7(13)6(12)3(19-8(5)14)2-18-20(15,16)17/h3,5-8,10,12-14H,1-2H2,(H,9,11)(H2,15,16,17)/t3-,5+,6-,7-,8+/m1/s1
AuxInfo	1/1/N:7,8,5,1,2,4,3,6,9,16,10,14,13,15,11,17,18,19,12,20/E:(15,16,17)/F:7,8,5,1,2,4,3,6,9,16,10,14,13,15,17,18,11,19,12,20/E:(15,16)/rA:36cCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s1s2;d1;;s5s6;s3;s4;s6;s7;;;s8;d11s17s18s19;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;s18;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.7875,-2.264,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;2.5096,5.9598,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;-3.1277,-3.2044,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;-3.62,-3.2922,0;3.4866,4.9956,0;.8413,5.0473,0;
Duplicates	ChEBI27788_s0;ChEBI88130_s0;ChEBI165239
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27788_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27788_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27788_s0.sdf