CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28273 (8122)

Formula C₈H₁₆NO₉P

MW 301.19

InChIKey QDSLHWJDSQGPEE-LZORYWITNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.92

logP -2.7271

PSA 183.43

MR 59.3292

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -461.23216

PM7_Total_Energy_ev -4221.66062

PM7_Electronic_Energy_ev -27152.81786

PM7_Dipole_Debye 4.9878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.084

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 275.38

PM7_COSMO_Volue_cubic_ang 314.92

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 10.084

PM7_Energy_Gap_ev 9.922

PM7_Global_Hardness_ev 4.961

PM7_Global_Softness_ev 0.20157226365652087

PM7_Chemical_Potential_ev -5.123

PM7_Electronigativity_ev 5.123

PM7_Back_Donation_Energy_ev -1.24025

PM7_Electrophilicity_ev 2.645145031243701

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

SMILES C(=O)C(C(C(C(COP(=O)(O)O)O)O)O)NC(=O)C

Canonical_SMILES O=C[C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)C

InChI 1/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/f/h9,15-16H

InChI_3D 1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6-,7-,8-/m1/s1

AuxInfo 1/1/N:3,1,4,2,5,6,7,8,9,10,11,13,14,15,12,16,17,18,19/E:(15,16,17)/F:3,1,4,2,5,6,7,8,9,10,11,13,14,15,16,17,12,18,19/E:(15,16)/rA:35cCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;s2;;s1;s4;s5;s6s7;s2s5;d1;d2;;s6;s7;s8;;;s4;d12s16s17s18;s1;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s17;/rC:;-1.366,.634,0;-2.2321,1.134,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.366,-.366,0;1,0,0;-.5,1.134,0;-4,-6.9282,0;-1.134,-3.9641,0;-.134,-2.2321,0;-2.366,-2.0981,0;-2.634,-6.5622,0;-4.366,-5.5622,0;-3,-5.1962,0;-3.5,-6.0622,0;-.25,.433,0;-1.9821,1.567,0;-2.6651,1.384,0;-2.4821,.701,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.799,-.616,0;-1.134,-4.4641,0;.299,-1.9821,0;-2.799,-2.3481,0;-2.634,-7.0622,0;-4.366,-5.0622,0;

Duplicates ChEBI28273

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28273.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28273.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28273.sdf

Formula	C₈H₁₆NO₉P
MW	301.19
InChIKey	QDSLHWJDSQGPEE-LZORYWITNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.92
logP	-2.7271
PSA	183.43
MR	59.3292
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-461.23216
PM7_Total_Energy_ev	-4221.66062
PM7_Electronic_Energy_ev	-27152.81786
PM7_Dipole_Debye	4.9878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.084
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	275.38
PM7_COSMO_Volue_cubic_ang	314.92
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	10.084
PM7_Energy_Gap_ev	9.922
PM7_Global_Hardness_ev	4.961
PM7_Global_Softness_ev	0.20157226365652087
PM7_Chemical_Potential_ev	-5.123
PM7_Electronigativity_ev	5.123
PM7_Back_Donation_Energy_ev	-1.24025
PM7_Electrophilicity_ev	2.645145031243701
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-5-acetamido-2,3,4-trihydroxy-6-oxo-hexyl] dihydrogen phosphate
SMILES	C(=O)C(C(C(C(COP(=O)(O)O)O)O)O)NC(=O)C
Canonical_SMILES	O=C[C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)C
InChI	1/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/f/h9,15-16H
InChI_3D	1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:3,1,4,2,5,6,7,8,9,10,11,13,14,15,12,16,17,18,19/E:(15,16,17)/F:3,1,4,2,5,6,7,8,9,10,11,13,14,15,16,17,12,18,19/E:(15,16)/rA:35cCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;s2;;s1;s4;s5;s6s7;s2s5;d1;d2;;s6;s7;s8;;;s4;d12s16s17s18;s1;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s17;/rC:;-1.366,.634,0;-2.2321,1.134,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.366,-.366,0;1,0,0;-.5,1.134,0;-4,-6.9282,0;-1.134,-3.9641,0;-.134,-2.2321,0;-2.366,-2.0981,0;-2.634,-6.5622,0;-4.366,-5.5622,0;-3,-5.1962,0;-3.5,-6.0622,0;-.25,.433,0;-1.9821,1.567,0;-2.6651,1.384,0;-2.4821,.701,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.799,-.616,0;-1.134,-4.4641,0;.299,-1.9821,0;-2.799,-2.3481,0;-2.634,-7.0622,0;-4.366,-5.0622,0;
Duplicates	ChEBI28273
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28273.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28273.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28273.sdf