CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187314_s0_p7 (2529212)

Formula C₉H₁₆NO₁₁P

MW 345.2

InChIKey YHNIFVXPGJTLFW-KLNDURNUNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -7.6

logP -4.385

PSA 220.66

MR 66.7274

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -547.84257

PM7_Total_Energy_ev -4935.29851

PM7_Electronic_Energy_ev -34357.8411

PM7_Dipole_Debye 15.37547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.071

PM7_LUMO_Energy_ev 6.291

PM7_COSMO_Area_square_ang 286.15

PM7_COSMO_Volue_cubic_ang 339.83

PM7_Electron_Affinity_ev -6.291

PM7_Ionization_Energy_ev 2.071

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev 2.11

PM7_Electronigativity_ev -2.11

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 0.532420473570916

OPENEYE_Name (2~{S})-2-azaniumyl-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(phosphonatooxymethyl)tetrahydropyran-2-yl]oxy-propanoate

SMILES C(=O)(C(COC1C(C(C(C(O1)COP(=O)([O-])[O-])O)O)O)[NH3+])[O-]

Canonical_SMILES [NH3+][C@H](C(=O)O)CO[C@@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C9H18NO11P/c10-3(8(14)15)1-19-9-7(13)6(12)5(11)4(21-9)2-20-22(16,17)18/h3-7,9,11-13H,1-2,10H2,(H,14,15)(H2,16,17,18)/p-2/fC9H16NO11P/h10H/q-2

InChI_3D 1S/C9H18NO11P/c10-3(8(14)15)1-19-9-7(13)6(12)5(11)4(21-9)2-20-22(16,17)18/h3-7,9,11-13H,1-2,10H2,(H,14,15)(H2,16,17,18)/p+1/t3-,4+,5+,6-,7-,9+/m0/s1

AuxInfo 1/1/N:8,7,9,5,3,2,4,1,6,10,16,15,17,11,14,12,18,19,20,21,13,22/E:(14,15)(16,17,18)/F:m/E:m/rA:38cCCCCCCCCCN+OOOO-OOOO-O-OOPHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1s8;s9;d1;;s5s6;s1;s2;s3;s4;;;s6s8;s7;d12s18s19s21;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s15;s16;s17;s10;/rC:2.843,3.972,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.9046,4.3177,0;2.2504,5.2561,0;3.0128,2.9865,0;-2.5096,5.9598,0;0,2.0104,0;3.6115,4.6118,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-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;-.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;1.4355,4.4906,0;1.7812,5.4289,0;2.7195,5.0832,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;2.4232,5.7252,0;

Duplicates CHEMBL5187314_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187314_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187314_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187314_s0_p7.sdf

Formula	C₉H₁₆NO₁₁P
MW	345.2
InChIKey	YHNIFVXPGJTLFW-KLNDURNUNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-7.6
logP	-4.385
PSA	220.66
MR	66.7274
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-547.84257
PM7_Total_Energy_ev	-4935.29851
PM7_Electronic_Energy_ev	-34357.8411
PM7_Dipole_Debye	15.37547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.071
PM7_LUMO_Energy_ev	6.291
PM7_COSMO_Area_square_ang	286.15
PM7_COSMO_Volue_cubic_ang	339.83
PM7_Electron_Affinity_ev	-6.291
PM7_Ionization_Energy_ev	2.071
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	2.11
PM7_Electronigativity_ev	-2.11
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	0.532420473570916
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(phosphonatooxymethyl)tetrahydropyran-2-yl]oxy-propanoate
SMILES	C(=O)(C(COC1C(C(C(C(O1)COP(=O)([O-])[O-])O)O)O)[NH3+])[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CO[C@@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C9H18NO11P/c10-3(8(14)15)1-19-9-7(13)6(12)5(11)4(21-9)2-20-22(16,17)18/h3-7,9,11-13H,1-2,10H2,(H,14,15)(H2,16,17,18)/p-2/fC9H16NO11P/h10H/q-2
InChI_3D	1S/C9H18NO11P/c10-3(8(14)15)1-19-9-7(13)6(12)5(11)4(21-9)2-20-22(16,17)18/h3-7,9,11-13H,1-2,10H2,(H,14,15)(H2,16,17,18)/p+1/t3-,4+,5+,6-,7-,9+/m0/s1
AuxInfo	1/1/N:8,7,9,5,3,2,4,1,6,10,16,15,17,11,14,12,18,19,20,21,13,22/E:(14,15)(16,17,18)/F:m/E:m/rA:38cCCCCCCCCCN+OOOO-OOOO-O-OOPHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1s8;s9;d1;;s5s6;s1;s2;s3;s4;;;s6s8;s7;d12s18s19s21;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s15;s16;s17;s10;/rC:2.843,3.972,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.9046,4.3177,0;2.2504,5.2561,0;3.0128,2.9865,0;-2.5096,5.9598,0;0,2.0104,0;3.6115,4.6118,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-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;-.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;1.4355,4.4906,0;1.7812,5.4289,0;2.7195,5.0832,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;2.4232,5.7252,0;
Duplicates	CHEMBL5187314_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187314_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187314_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187314_s0_p7.sdf