CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15899_s0 (5255)

Formula C₆H₁₄O₁₀P₂

MW 308.12

InChIKey SIGQQUBJQXSAMW-DLKTWKHZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP -0.1715

PSA 190.44

MR 56.91

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -573.66436

PM7_Total_Energy_ev -4236.56606

PM7_Electronic_Energy_ev -23985.57085

PM7_Dipole_Debye 1.96449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.763

PM7_LUMO_Energy_ev -1.654

PM7_COSMO_Area_square_ang 278.71

PM7_COSMO_Volue_cubic_ang 305.12

PM7_Electron_Affinity_ev 1.654

PM7_Ionization_Energy_ev 9.763

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -5.7085

PM7_Electronigativity_ev 5.7085

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 4.0186178628684175

OPENEYE_Name (3~{R})-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methyl-pentanoic acid

SMILES C(=O)(CC(C)(CCOP(=O)(O)OP(=O)(O)O)O)O

Canonical_SMILES OC(=O)C[C@@](CCO[P@](=O)(OP(=O)(O)O)O)(O)C

InChI 1/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/f/h7,10-11,13H

InChI_3D 1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1

AuxInfo 1/1/N:2,4,5,3,1,6,7,10,11,8,12,13,9,14,15,16,17,18/E:(7,8)(10,11,12)(13,14)/F:2,4,5,3,1,6,10,7,11,12,13,8,14,9,15,16,17,18/E:(10,11)/rA:32cCCCCCCOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:;s1;;s4;s2s3s4;d1;;;s1;s6;;;;s5;;d8s12s13s16;d9s14s15s16;s2;s2;s2;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;/rC:;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;1,0,0;-.4019,-6.6962,0;-3.866,-4.6962,0;-.5,.866,0;-1.866,-1.2321,0;-.7679,-5.3301,0;-1.7679,-7.0622,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-2.134,-5.6962,0;-1.2679,-6.1962,0;-3,-5.1962,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;-1.866,-.7321,0;-.2679,-5.3301,0;-2.2679,-7.0622,0;-4,-6.0622,0;

Duplicates ChEBI15899_s0;ChEBI183930_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15899_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15899_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15899_s0.sdf

Formula	C₆H₁₄O₁₀P₂
MW	308.12
InChIKey	SIGQQUBJQXSAMW-DLKTWKHZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	-0.1715
PSA	190.44
MR	56.91
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-573.66436
PM7_Total_Energy_ev	-4236.56606
PM7_Electronic_Energy_ev	-23985.57085
PM7_Dipole_Debye	1.96449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.763
PM7_LUMO_Energy_ev	-1.654
PM7_COSMO_Area_square_ang	278.71
PM7_COSMO_Volue_cubic_ang	305.12
PM7_Electron_Affinity_ev	1.654
PM7_Ionization_Energy_ev	9.763
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-5.7085
PM7_Electronigativity_ev	5.7085
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	4.0186178628684175
OPENEYE_Name	(3~{R})-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methyl-pentanoic acid
SMILES	C(=O)(CC(C)(CCOP(=O)(O)OP(=O)(O)O)O)O
Canonical_SMILES	OC(=O)C[C@@](CCO[P@](=O)(OP(=O)(O)O)O)(O)C
InChI	1/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/f/h7,10-11,13H
InChI_3D	1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1
AuxInfo	1/1/N:2,4,5,3,1,6,7,10,11,8,12,13,9,14,15,16,17,18/E:(7,8)(10,11,12)(13,14)/F:2,4,5,3,1,6,10,7,11,12,13,8,14,9,15,16,17,18/E:(10,11)/rA:32cCCCCCCOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:;s1;;s4;s2s3s4;d1;;;s1;s6;;;;s5;;d8s12s13s16;d9s14s15s16;s2;s2;s2;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;/rC:;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;1,0,0;-.4019,-6.6962,0;-3.866,-4.6962,0;-.5,.866,0;-1.866,-1.2321,0;-.7679,-5.3301,0;-1.7679,-7.0622,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-2.134,-5.6962,0;-1.2679,-6.1962,0;-3,-5.1962,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;-1.866,-.7321,0;-.2679,-5.3301,0;-2.2679,-7.0622,0;-4,-6.0622,0;
Duplicates	ChEBI15899_s0;ChEBI183930_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15899_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15899_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15899_s0.sdf