CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103725 (3833)

Formula C₁₂H₁₉O₁₀P

MW 354.25

InChIKey SGRJLTOOQLQDRH-QRSKHQQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.06

logP 0.388

PSA 196.31

MR 76.7105

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -503.03378

PM7_Total_Energy_ev -4862.85571

PM7_Electronic_Energy_ev -33134.09104

PM7_Dipole_Debye 3.64163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.657

PM7_LUMO_Energy_ev 0.284

PM7_COSMO_Area_square_ang 331.97

PM7_COSMO_Volue_cubic_ang 394.58

PM7_Electron_Affinity_ev -0.284

PM7_Ionization_Energy_ev 9.657

PM7_Energy_Gap_ev 9.941

PM7_Global_Hardness_ev 4.9705

PM7_Global_Softness_ev 0.20118700331958556

PM7_Chemical_Potential_ev -4.6865

PM7_Electronigativity_ev 4.6865

PM7_Back_Donation_Energy_ev -1.242625

PM7_Electrophilicity_ev 2.209363469469872

OPENEYE_Name (2~{S})-2-[[[(2~{S})-2,4-dicarboxybutyl]-hydroxy-phosphoryl]methyl]pentanedioic acid

SMILES C(=O)(CCC(C(=O)O)CP(=O)(CC(C(=O)O)CCC(=O)O)O)O

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

InChI 1/C12H19O10P/c13-9(14)3-1-7(11(17)18)5-23(21,22)6-8(12(19)20)2-4-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)/f/h13,15,17,19,21H

InChI_3D 1S/C12H19O10P/c13-9(14)3-1-7(11(17)18)5-23(21,22)6-8(12(19)20)2-4-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t7-,8-/m1/s1

AuxInfo 1/1/N:7,8,5,6,9,10,11,12,1,2,3,4,13,18,14,19,15,20,16,21,17,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22)/gE:(1,2)(3,4)/F:7,8,5,6,9,10,11,12,1,2,3,4,18,13,19,14,20,15,21,16,22,17,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,19)(18,20)/rA:42cCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;;;s3s7s9;s4s8s10;d1;d2;d3;d4;;s1;s2;s3;s4;;s9s10d17s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s18;s19;s20;s21;s22;/rC:;-5,-8.6603,0;-2.366,-2.0981,0;-2.634,-6.5622,0;-.5,-.866,0;-4.5,-7.7942,0;-1,-1.7321,0;-4,-6.9282,0;-2,-3.4641,0;-3,-5.1962,0;-1.5,-2.5981,0;-3.5,-6.0622,0;1,0,0;-6,-8.6603,0;-2.366,-1.0981,0;-2.634,-7.5622,0;-1.634,-4.8301,0;-.5,.866,0;-4.5,-9.5263,0;-3.2321,-2.5981,0;-1.768,-6.0622,0;-3.366,-3.8301,0;-2.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-3.933,-5.8122,0;-.25,1.299,0;-4.75,-9.9593,0;-3.6651,-2.3481,0;-1.3349,-6.3122,0;-3.799,-4.0801,0;

Duplicates CHEMBL103725;CHEMBL134749_s0;CHEMBL351166

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103725.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103725.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103725.sdf

Formula	C₁₂H₁₉O₁₀P
MW	354.25
InChIKey	SGRJLTOOQLQDRH-QRSKHQQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.06
logP	0.388
PSA	196.31
MR	76.7105
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-503.03378
PM7_Total_Energy_ev	-4862.85571
PM7_Electronic_Energy_ev	-33134.09104
PM7_Dipole_Debye	3.64163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.657
PM7_LUMO_Energy_ev	0.284
PM7_COSMO_Area_square_ang	331.97
PM7_COSMO_Volue_cubic_ang	394.58
PM7_Electron_Affinity_ev	-0.284
PM7_Ionization_Energy_ev	9.657
PM7_Energy_Gap_ev	9.941
PM7_Global_Hardness_ev	4.9705
PM7_Global_Softness_ev	0.20118700331958556
PM7_Chemical_Potential_ev	-4.6865
PM7_Electronigativity_ev	4.6865
PM7_Back_Donation_Energy_ev	-1.242625
PM7_Electrophilicity_ev	2.209363469469872
OPENEYE_Name	(2~{S})-2-[[[(2~{S})-2,4-dicarboxybutyl]-hydroxy-phosphoryl]methyl]pentanedioic acid
SMILES	C(=O)(CCC(C(=O)O)CP(=O)(CC(C(=O)O)CCC(=O)O)O)O
Canonical_SMILES	OC(=O)[C@@H](C[P@@](=O)(C[C@H](C(=O)O)CCC(=O)O)O)CCC(=O)O
InChI	1/C12H19O10P/c13-9(14)3-1-7(11(17)18)5-23(21,22)6-8(12(19)20)2-4-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)/f/h13,15,17,19,21H
InChI_3D	1S/C12H19O10P/c13-9(14)3-1-7(11(17)18)5-23(21,22)6-8(12(19)20)2-4-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t7-,8-/m1/s1
AuxInfo	1/1/N:7,8,5,6,9,10,11,12,1,2,3,4,13,18,14,19,15,20,16,21,17,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22)/gE:(1,2)(3,4)/F:7,8,5,6,9,10,11,12,1,2,3,4,18,13,19,14,20,15,21,16,22,17,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(17,19)(18,20)/rA:42cCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;;;s3s7s9;s4s8s10;d1;d2;d3;d4;;s1;s2;s3;s4;;s9s10d17s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s18;s19;s20;s21;s22;/rC:;-5,-8.6603,0;-2.366,-2.0981,0;-2.634,-6.5622,0;-.5,-.866,0;-4.5,-7.7942,0;-1,-1.7321,0;-4,-6.9282,0;-2,-3.4641,0;-3,-5.1962,0;-1.5,-2.5981,0;-3.5,-6.0622,0;1,0,0;-6,-8.6603,0;-2.366,-1.0981,0;-2.634,-7.5622,0;-1.634,-4.8301,0;-.5,.866,0;-4.5,-9.5263,0;-3.2321,-2.5981,0;-1.768,-6.0622,0;-3.366,-3.8301,0;-2.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-3.933,-5.8122,0;-.25,1.299,0;-4.75,-9.9593,0;-3.6651,-2.3481,0;-1.3349,-6.3122,0;-3.799,-4.0801,0;
Duplicates	CHEMBL103725;CHEMBL134749_s0;CHEMBL351166
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103725.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103725.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103725.sdf