CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17954 (6733)

Formula C₉H₁₉O₁₁P

MW 334.22

InChIKey VFHNNRXYOUPLDR-LUXCBXFANA-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 6

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.72

logP -3.7269

PSA 196.18

MR 63.3141

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -544.82

PM7_Total_Energy_ev -4788.5722

PM7_Electronic_Energy_ev -33108.56713

PM7_Dipole_Debye 4.51249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.026

PM7_LUMO_Energy_ev -0.189

PM7_COSMO_Area_square_ang 289.55

PM7_COSMO_Volue_cubic_ang 347.72

PM7_Electron_Affinity_ev 0.189

PM7_Ionization_Energy_ev 10.026

PM7_Energy_Gap_ev 9.837

PM7_Global_Hardness_ev 4.9185

PM7_Global_Softness_ev 0.20331401850157568

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -1.229625

PM7_Electrophilicity_ev 2.6518812900274473

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

SMILES C1(C(C(OC(C1O)OCC(COP(=O)(O)O)O)CO)O)O

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

InChI 1/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/f/h15-16H

InChI_3D 1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6+,7+,8-,9+/m1/s1

AuxInfo 1/1/N:6,7,8,9,4,2,1,3,5,15,16,13,12,14,10,17,18,19,20,11,21/E:(15,16,17)/F:6,7,8,9,4,2,1,3,5,15,16,13,12,14,17,18,10,19,20,11,21/E:(15,16)/rA:40cCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s7s8;;s4s5;s1;s2;s3;s6;s9;;;s5s7;s8;d10s17s18s20;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;3.2875,8.0711,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;.9663,4.6634,0;3.8801,6.787,0;2.0034,7.4785,0;1.2132,2.441,0;2.5961,6.1944,0;2.9418,7.1327,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;2.7195,5.0832,0;2.3738,4.1449,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;.582,4.3435,0;4.2644,7.1069,0;1.6192,7.1586,0;

Duplicates ChEBI17954

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17954.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17954.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17954.sdf

Formula	C₉H₁₉O₁₁P
MW	334.22
InChIKey	VFHNNRXYOUPLDR-LUXCBXFANA-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	6
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.72
logP	-3.7269
PSA	196.18
MR	63.3141
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-544.82
PM7_Total_Energy_ev	-4788.5722
PM7_Electronic_Energy_ev	-33108.56713
PM7_Dipole_Debye	4.51249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.026
PM7_LUMO_Energy_ev	-0.189
PM7_COSMO_Area_square_ang	289.55
PM7_COSMO_Volue_cubic_ang	347.72
PM7_Electron_Affinity_ev	0.189
PM7_Ionization_Energy_ev	10.026
PM7_Energy_Gap_ev	9.837
PM7_Global_Hardness_ev	4.9185
PM7_Global_Softness_ev	0.20331401850157568
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-1.229625
PM7_Electrophilicity_ev	2.6518812900274473
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] dihydrogen phosphate
SMILES	C1(C(C(OC(C1O)OCC(COP(=O)(O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OC[C@H](COP(=O)(O)O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/f/h15-16H
InChI_3D	1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6+,7+,8-,9+/m1/s1
AuxInfo	1/1/N:6,7,8,9,4,2,1,3,5,15,16,13,12,14,10,17,18,19,20,11,21/E:(15,16,17)/F:6,7,8,9,4,2,1,3,5,15,16,13,12,14,17,18,10,19,20,11,21/E:(15,16)/rA:40cCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s7s8;;s4s5;s1;s2;s3;s6;s9;;;s5s7;s8;d10s17s18s20;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;3.2875,8.0711,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;.9663,4.6634,0;3.8801,6.787,0;2.0034,7.4785,0;1.2132,2.441,0;2.5961,6.1944,0;2.9418,7.1327,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;2.7195,5.0832,0;2.3738,4.1449,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;.582,4.3435,0;4.2644,7.1069,0;1.6192,7.1586,0;
Duplicates	ChEBI17954
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17954.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17954.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17954.sdf