CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7125_s0 (3246)

Formula C₈H₁₆NO₉P

MW 301.19

InChIKey FZLJPEPAYPUMMR-BMHXCYGKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.47

logP -2.5697

PSA 175.59

MR 58.1002

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -468.19903

PM7_Total_Energy_ev -4221.98248

PM7_Electronic_Energy_ev -27399.85695

PM7_Dipole_Debye 1.56789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.962

PM7_LUMO_Energy_ev -0.388

PM7_COSMO_Area_square_ang 273.57

PM7_COSMO_Volue_cubic_ang 311.86

PM7_Electron_Affinity_ev 0.388

PM7_Ionization_Energy_ev 9.962

PM7_Energy_Gap_ev 9.574

PM7_Global_Hardness_ev 4.787

PM7_Global_Softness_ev 0.20889910173386256

PM7_Chemical_Potential_ev -5.175

PM7_Electronigativity_ev 5.175

PM7_Back_Donation_Energy_ev -1.19675

PM7_Electrophilicity_ev 2.7972242531857114

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] dihydrogen phosphate

SMILES C(=O)(C)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O

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

InChI 1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/f/h9,14-15H

InChI_3D 1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1

AuxInfo 1/1/N:7,8,1,5,2,4,3,6,9,15,10,14,13,11,16,17,12,18,19/E:(14,15,16)/F:7,8,1,5,2,4,3,6,9,15,10,14,13,16,17,11,12,18,19/E:(14,15)/rA:35cCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s1s2;d1;;s5s6;s3;s4;s8;;;s6;d11s16s17s18;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.1588,-2.8533,0;1.4725,3.1448,0;-1.4629,-1.1481,0;.1659,-1.7374,0;-4.5592,.8443,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-3.3992,.0354,0;-3.7504,2.0043,0;-2.5903,1.1954,0;-3.5748,1.0198,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;1.6161,-1.2553,0;2.9122,.4164,0;1.4983,4.4674,0;-3.7816,-.2868,0;-3.368,2.3265,0;

Duplicates ChEBI7125_s0;ChEBI16446;ChEBI44313;ChEBI47984;ChEBI55404_s0;ChEBI55405;ChEBI81474_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7125_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7125_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7125_s0.sdf

Formula	C₈H₁₆NO₉P
MW	301.19
InChIKey	FZLJPEPAYPUMMR-BMHXCYGKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.47
logP	-2.5697
PSA	175.59
MR	58.1002
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-468.19903
PM7_Total_Energy_ev	-4221.98248
PM7_Electronic_Energy_ev	-27399.85695
PM7_Dipole_Debye	1.56789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.962
PM7_LUMO_Energy_ev	-0.388
PM7_COSMO_Area_square_ang	273.57
PM7_COSMO_Volue_cubic_ang	311.86
PM7_Electron_Affinity_ev	0.388
PM7_Ionization_Energy_ev	9.962
PM7_Energy_Gap_ev	9.574
PM7_Global_Hardness_ev	4.787
PM7_Global_Softness_ev	0.20889910173386256
PM7_Chemical_Potential_ev	-5.175
PM7_Electronigativity_ev	5.175
PM7_Back_Donation_Energy_ev	-1.19675
PM7_Electrophilicity_ev	2.7972242531857114
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] dihydrogen phosphate
SMILES	C(=O)(C)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI	1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/f/h9,14-15H
InChI_3D	1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:7,8,1,5,2,4,3,6,9,15,10,14,13,11,16,17,12,18,19/E:(14,15,16)/F:7,8,1,5,2,4,3,6,9,15,10,14,13,16,17,11,12,18,19/E:(14,15)/rA:35cCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s1s2;d1;;s5s6;s3;s4;s8;;;s6;d11s16s17s18;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.1588,-2.8533,0;1.4725,3.1448,0;-1.4629,-1.1481,0;.1659,-1.7374,0;-4.5592,.8443,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-3.3992,.0354,0;-3.7504,2.0043,0;-2.5903,1.1954,0;-3.5748,1.0198,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;1.6161,-1.2553,0;2.9122,.4164,0;1.4983,4.4674,0;-3.7816,-.2868,0;-3.368,2.3265,0;
Duplicates	ChEBI7125_s0;ChEBI16446;ChEBI44313;ChEBI47984;ChEBI55404_s0;ChEBI55405;ChEBI81474_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7125_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7125_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7125_s0.sdf