CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187314_s0_p0 (2529211)

Formula C₉H₁₈NO₁₁P

MW 347.22

InChIKey YHNIFVXPGJTLFW-DNYHJGITNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -6.99

logP -2.9679

PSA 219.04

MR 65.4697

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -529.78493

PM7_Total_Energy_ev -4961.46142

PM7_Electronic_Energy_ev -32978.72809

PM7_Dipole_Debye 0.88583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.31

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 323.92

PM7_COSMO_Volue_cubic_ang 356.65

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 10.31

PM7_Energy_Gap_ev 9.864

PM7_Global_Hardness_ev 4.932

PM7_Global_Softness_ev 0.20275750202757503

PM7_Chemical_Potential_ev -5.378

PM7_Electronigativity_ev 5.378

PM7_Back_Donation_Energy_ev -1.233

PM7_Electrophilicity_ev 2.9321658556366588

OPENEYE_Name (2~{S})-2-amino-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(phosphonooxymethyl)tetrahydropyran-2-yl]oxy-propanoic acid

SMILES C(=O)(C(COC1C(C(C(C(O1)COP(=O)(O)O)O)O)O)N)O

Canonical_SMILES N[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)/f/h14,16-17H

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)/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:8,7,9,5,3,2,4,1,6,10,16,15,17,14,11,18,19,12,20,21,13,22/E:(16,17)/rA:40cCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHH/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;s14;s15;s16;s17;s18;s19;/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;3.6115,4.6118,0;-2.5096,5.9598,0;0,2.0104,0;3.0128,2.9865,0;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;1.0898,3.5522,0;2.0281,3.2065,0;1.4355,4.4906,0;2.7431,5.3409,0;1.9305,5.6403,0;3.4819,2.8137,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.1407,5.8599,0;-3.1872,4.183,0;

Duplicates CHEMBL5187314_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187314_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187314_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187314_s0_p0.sdf

Formula	C₉H₁₈NO₁₁P
MW	347.22
InChIKey	YHNIFVXPGJTLFW-DNYHJGITNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-6.99
logP	-2.9679
PSA	219.04
MR	65.4697
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-529.78493
PM7_Total_Energy_ev	-4961.46142
PM7_Electronic_Energy_ev	-32978.72809
PM7_Dipole_Debye	0.88583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.31
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	323.92
PM7_COSMO_Volue_cubic_ang	356.65
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	10.31
PM7_Energy_Gap_ev	9.864
PM7_Global_Hardness_ev	4.932
PM7_Global_Softness_ev	0.20275750202757503
PM7_Chemical_Potential_ev	-5.378
PM7_Electronigativity_ev	5.378
PM7_Back_Donation_Energy_ev	-1.233
PM7_Electrophilicity_ev	2.9321658556366588
OPENEYE_Name	(2~{S})-2-amino-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(phosphonooxymethyl)tetrahydropyran-2-yl]oxy-propanoic acid
SMILES	C(=O)(C(COC1C(C(C(C(O1)COP(=O)(O)O)O)O)O)N)O
Canonical_SMILES	N[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)/f/h14,16-17H
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)/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:8,7,9,5,3,2,4,1,6,10,16,15,17,14,11,18,19,12,20,21,13,22/E:(16,17)/rA:40cCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHH/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;s14;s15;s16;s17;s18;s19;/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;3.6115,4.6118,0;-2.5096,5.9598,0;0,2.0104,0;3.0128,2.9865,0;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;1.0898,3.5522,0;2.0281,3.2065,0;1.4355,4.4906,0;2.7431,5.3409,0;1.9305,5.6403,0;3.4819,2.8137,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.1407,5.8599,0;-3.1872,4.183,0;
Duplicates	CHEMBL5187314_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187314_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187314_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187314_s0_p0.sdf