CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18321_s0 (6957)

Formula C₉H₁₉O₁₁P

MW 334.22

InChIKey BMVUIWJCUQSHLZ-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -5.1

logP -4.3401

PSA 207.18

MR 63.3909

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -539.65038

PM7_Total_Energy_ev -4788.60851

PM7_Electronic_Energy_ev -32762.00841

PM7_Dipole_Debye 1.80249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.928

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 295.66

PM7_COSMO_Volue_cubic_ang 346.15

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 9.928

PM7_Energy_Gap_ev 9.516

PM7_Global_Hardness_ev 4.758

PM7_Global_Softness_ev 0.2101723413198823

PM7_Chemical_Potential_ev -5.17

PM7_Electronigativity_ev 5.17

PM7_Back_Donation_Energy_ev -1.1895

PM7_Electrophilicity_ev 2.808837746952501

OPENEYE_Name [(2~{R})-2,3-dihydroxypropyl] [(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

SMILES C1(C(C(C(C(C1O)O)OP(=O)(O)OCC(CO)O)O)O)O

Canonical_SMILES OC[C@H](CO[P@@](=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/f/h17H

InChI_3D 1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/t3-,4-,5-,6+,7-,8-,9-/m1/s1

AuxInfo 1/1/N:7,8,9,1,2,3,4,5,6,16,17,11,12,13,14,15,10,18,20,19,21/E:(5,6)(7,8)(13,14)(15,16)(17,18)/F:7,8,9,1,2,3,4,5,6,16,17,11,12,13,14,15,18,10,20,19,21/E:(5,6)(7,8)(13,14)(15,16)/rA:40cCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s7s8;;s1;s2;s3;s4;s5;s7;s9;;s6;s8;d10s18s19s20;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;2.0521,7.335,0;1.1668,5.2816,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;1.9643,7.8272,0;1.6591,5.3694,0;-2.9083,4.7905,0;

Duplicates ChEBI18321_s0;ChEBI166490_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18321_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18321_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18321_s0.sdf

Formula	C₉H₁₉O₁₁P
MW	334.22
InChIKey	BMVUIWJCUQSHLZ-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-5.1
logP	-4.3401
PSA	207.18
MR	63.3909
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-539.65038
PM7_Total_Energy_ev	-4788.60851
PM7_Electronic_Energy_ev	-32762.00841
PM7_Dipole_Debye	1.80249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.928
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	295.66
PM7_COSMO_Volue_cubic_ang	346.15
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	9.928
PM7_Energy_Gap_ev	9.516
PM7_Global_Hardness_ev	4.758
PM7_Global_Softness_ev	0.2101723413198823
PM7_Chemical_Potential_ev	-5.17
PM7_Electronigativity_ev	5.17
PM7_Back_Donation_Energy_ev	-1.1895
PM7_Electrophilicity_ev	2.808837746952501
OPENEYE_Name	[(2~{R})-2,3-dihydroxypropyl] [(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES	C1(C(C(C(C(C1O)O)OP(=O)(O)OCC(CO)O)O)O)O
Canonical_SMILES	OC[C@H](CO[P@@](=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/f/h17H
InChI_3D	1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/t3-,4-,5-,6+,7-,8-,9-/m1/s1
AuxInfo	1/1/N:7,8,9,1,2,3,4,5,6,16,17,11,12,13,14,15,10,18,20,19,21/E:(5,6)(7,8)(13,14)(15,16)(17,18)/F:7,8,9,1,2,3,4,5,6,16,17,11,12,13,14,15,18,10,20,19,21/E:(5,6)(7,8)(13,14)(15,16)/rA:40cCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s7s8;;s1;s2;s3;s4;s5;s7;s9;;s6;s8;d10s18s19s20;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;2.0521,7.335,0;1.1668,5.2816,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;1.9643,7.8272,0;1.6591,5.3694,0;-2.9083,4.7905,0;
Duplicates	ChEBI18321_s0;ChEBI166490_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18321_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18321_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18321_s0.sdf