CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17436 (6376)

Formula C₆H₁₃O₇P

MW 228.14

InChIKey OKZYCXHTTZZYSK-PWGQLVACNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP -0.2885

PSA 134.1

MR 45.9997

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -393.25711

PM7_Total_Energy_ev -3159.2024

PM7_Electronic_Energy_ev -16295.634

PM7_Dipole_Debye 3.51032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.156

PM7_LUMO_Energy_ev -0.251

PM7_COSMO_Area_square_ang 235.02

PM7_COSMO_Volue_cubic_ang 245.69

PM7_Electron_Affinity_ev 0.251

PM7_Ionization_Energy_ev 10.156

PM7_Energy_Gap_ev 9.905

PM7_Global_Hardness_ev 4.9525

PM7_Global_Softness_ev 0.20191822311963656

PM7_Chemical_Potential_ev -5.2035

PM7_Electronigativity_ev 5.2035

PM7_Back_Donation_Energy_ev -1.238125

PM7_Electrophilicity_ev 2.7336105249873803

OPENEYE_Name (3~{R})-3-hydroxy-3-methyl-5-phosphonooxy-pentanoic acid

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

Canonical_SMILES OC(=O)C[C@@](CCOP(=O)(O)O)(O)C

InChI 1/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/f/h7,10-11H

InChI_3D 1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1

AuxInfo 1/1/N:2,4,5,3,1,6,7,9,10,8,11,12,13,14/E:(7,8)(10,11,12)/F:2,4,5,3,1,6,9,7,10,11,12,8,13,14/E:(10,11)/rA:27cCCCCCCOOOOOOOPHHHHHHHHHHHHH/rB:;s1;;s4;s2s3s4;d1;;s1;s6;;;s5;d8s11s12s13;s2;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;/rC:;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;1,0,0;-3.5,-6.0622,0;-.5,.866,0;-1.866,-1.2321,0;-2.134,-5.6962,0;-3.866,-4.6962,0;-2.5,-4.3301,0;-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;-2.134,-6.1962,0;-3.866,-4.1962,0;

Duplicates ChEBI17436;ChEBI125405_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17436.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17436.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17436.sdf

Formula	C₆H₁₃O₇P
MW	228.14
InChIKey	OKZYCXHTTZZYSK-PWGQLVACNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	-0.2885
PSA	134.1
MR	45.9997
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-393.25711
PM7_Total_Energy_ev	-3159.2024
PM7_Electronic_Energy_ev	-16295.634
PM7_Dipole_Debye	3.51032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.156
PM7_LUMO_Energy_ev	-0.251
PM7_COSMO_Area_square_ang	235.02
PM7_COSMO_Volue_cubic_ang	245.69
PM7_Electron_Affinity_ev	0.251
PM7_Ionization_Energy_ev	10.156
PM7_Energy_Gap_ev	9.905
PM7_Global_Hardness_ev	4.9525
PM7_Global_Softness_ev	0.20191822311963656
PM7_Chemical_Potential_ev	-5.2035
PM7_Electronigativity_ev	5.2035
PM7_Back_Donation_Energy_ev	-1.238125
PM7_Electrophilicity_ev	2.7336105249873803
OPENEYE_Name	(3~{R})-3-hydroxy-3-methyl-5-phosphonooxy-pentanoic acid
SMILES	C(=O)(CC(C)(CCOP(=O)(O)O)O)O
Canonical_SMILES	OC(=O)C[C@@](CCOP(=O)(O)O)(O)C
InChI	1/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/f/h7,10-11H
InChI_3D	1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1
AuxInfo	1/1/N:2,4,5,3,1,6,7,9,10,8,11,12,13,14/E:(7,8)(10,11,12)/F:2,4,5,3,1,6,9,7,10,11,12,8,13,14/E:(10,11)/rA:27cCCCCCCOOOOOOOPHHHHHHHHHHHHH/rB:;s1;;s4;s2s3s4;d1;;s1;s6;;;s5;d8s11s12s13;s2;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;/rC:;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;1,0,0;-3.5,-6.0622,0;-.5,.866,0;-1.866,-1.2321,0;-2.134,-5.6962,0;-3.866,-4.6962,0;-2.5,-4.3301,0;-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;-2.134,-6.1962,0;-3.866,-4.1962,0;
Duplicates	ChEBI17436;ChEBI125405_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17436.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17436.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17436.sdf