CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9003 (4042)

Formula C₁₃H₁₉O₁₀P

MW 366.26

InChIKey FSJKOMDYZYBBLV-VEWCPZSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 12

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 -1.84

logP -1.5254

PSA 175.95

MR 77.6253

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -465.48372

PM7_Total_Energy_ev -4984.05466

PM7_Electronic_Energy_ev -36747.43385

PM7_Dipole_Debye 4.26734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.567

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 319.75

PM7_COSMO_Volue_cubic_ang 387.34

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 9.567

PM7_Energy_Gap_ev 9.468

PM7_Global_Hardness_ev 4.734

PM7_Global_Softness_ev 0.21123785382340515

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -1.1835

PM7_Electrophilicity_ev 2.4670351711026615

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

SMILES c1ccc(c(c1)CO)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O

Canonical_SMILES OCc1ccccc1O[C@@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/f/h18-19H

InChI_3D 1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/t9-,10-,11+,12-,13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,12,13,5,6,10,8,7,9,11,19,17,16,18,14,20,21,23,22,15,24/E:(18,19,20)/F:1,2,3,4,12,13,5,6,10,8,7,9,11,19,17,16,18,20,21,14,23,22,15,24/E:(18,19)/rA:43cCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s5;s10;;s10s11;s7;s8;s9;s12;;;s6s11;s13;d14s20s21s23;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;/rC:4.1799,2.9521,0;3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9143,4.3224,0;-1.4725,3.1448,0;-2.5096,5.9598,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2768,5.0928,0;-1.2256,5.3672,0;-3.1023,4.6758,0;1.2132,2.441,0;-1.8182,4.0831,0;-2.1639,5.0215,0;4.6727,3.037,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.529,4.0036,0;2.2995,4.6411,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;.7838,5.0094,0;-1.1407,5.8599,0;-3.1872,4.183,0;

Duplicates ChEBI9003

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9003.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9003.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9003.sdf

Formula	C₁₃H₁₉O₁₀P
MW	366.26
InChIKey	FSJKOMDYZYBBLV-VEWCPZSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	12
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	-1.84
logP	-1.5254
PSA	175.95
MR	77.6253
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-465.48372
PM7_Total_Energy_ev	-4984.05466
PM7_Electronic_Energy_ev	-36747.43385
PM7_Dipole_Debye	4.26734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.567
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	319.75
PM7_COSMO_Volue_cubic_ang	387.34
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	9.567
PM7_Energy_Gap_ev	9.468
PM7_Global_Hardness_ev	4.734
PM7_Global_Softness_ev	0.21123785382340515
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-1.1835
PM7_Electrophilicity_ev	2.4670351711026615
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]tetrahydropyran-2-yl]methyl dihydrogen phosphate
SMILES	c1ccc(c(c1)CO)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O
Canonical_SMILES	OCc1ccccc1O[C@@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/f/h18-19H
InChI_3D	1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/t9-,10-,11+,12-,13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,12,13,5,6,10,8,7,9,11,19,17,16,18,14,20,21,23,22,15,24/E:(18,19,20)/F:1,2,3,4,12,13,5,6,10,8,7,9,11,19,17,16,18,20,21,14,23,22,15,24/E:(18,19)/rA:43cCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s5;s10;;s10s11;s7;s8;s9;s12;;;s6s11;s13;d14s20s21s23;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;/rC:4.1799,2.9521,0;3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9143,4.3224,0;-1.4725,3.1448,0;-2.5096,5.9598,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2768,5.0928,0;-1.2256,5.3672,0;-3.1023,4.6758,0;1.2132,2.441,0;-1.8182,4.0831,0;-2.1639,5.0215,0;4.6727,3.037,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.529,4.0036,0;2.2995,4.6411,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;.7838,5.0094,0;-1.1407,5.8599,0;-3.1872,4.183,0;
Duplicates	ChEBI9003
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9003.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9003.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9003.sdf