CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17023_s0 (6081)

Formula C₆H₁₀O₅

MW 162.14

InChIKey OTTXIFWBPRRYOG-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.45

logP -0.3132

PSA 94.83

MR 35.6614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.20121

PM7_Total_Energy_ev -2349.5617

PM7_Electronic_Energy_ev -10874.19515

PM7_Dipole_Debye 3.38377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.077

PM7_LUMO_Energy_ev 0.246

PM7_COSMO_Area_square_ang 189.44

PM7_COSMO_Volue_cubic_ang 187.45

PM7_Electron_Affinity_ev -0.246

PM7_Ionization_Energy_ev 11.077

PM7_Energy_Gap_ev 11.323

PM7_Global_Hardness_ev 5.6615

PM7_Global_Softness_ev 0.1766316347257794

PM7_Chemical_Potential_ev -5.4155

PM7_Electronigativity_ev 5.4155

PM7_Back_Donation_Energy_ev -1.415375

PM7_Electrophilicity_ev 2.590094520003533

OPENEYE_Name (2~{R})-2-hydroxyhexanedioic acid

SMILES C(=O)(CCCC(C(=O)O)O)O

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

InChI 1/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1

AuxInfo 1/1/N:4,5,3,6,1,2,11,7,9,8,10/E:(8,9)(10,11)/F:4,5,3,6,1,2,11,9,7,10,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;s1;s3;s4;s2s5;d1;d2;s1;s2;s6;s3;s3;s4;s4;s5;s5;s6;s9;s10;s11;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-3.5,-4.3301,0;-.5,.866,0;-2,-5.1962,0;-2.866,-2.9641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-.25,1.299,0;-2.25,-5.6292,0;-3.299,-3.2141,0;

Duplicates ChEBI17023_s0;ChEBI55541;ChEBI178680

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17023_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17023_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17023_s0.sdf

Formula	C₆H₁₀O₅
MW	162.14
InChIKey	OTTXIFWBPRRYOG-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.45
logP	-0.3132
PSA	94.83
MR	35.6614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.20121
PM7_Total_Energy_ev	-2349.5617
PM7_Electronic_Energy_ev	-10874.19515
PM7_Dipole_Debye	3.38377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.077
PM7_LUMO_Energy_ev	0.246
PM7_COSMO_Area_square_ang	189.44
PM7_COSMO_Volue_cubic_ang	187.45
PM7_Electron_Affinity_ev	-0.246
PM7_Ionization_Energy_ev	11.077
PM7_Energy_Gap_ev	11.323
PM7_Global_Hardness_ev	5.6615
PM7_Global_Softness_ev	0.1766316347257794
PM7_Chemical_Potential_ev	-5.4155
PM7_Electronigativity_ev	5.4155
PM7_Back_Donation_Energy_ev	-1.415375
PM7_Electrophilicity_ev	2.590094520003533
OPENEYE_Name	(2~{R})-2-hydroxyhexanedioic acid
SMILES	C(=O)(CCCC(C(=O)O)O)O
Canonical_SMILES	OC(=O)CCC[C@H](C(=O)O)O
InChI	1/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1
AuxInfo	1/1/N:4,5,3,6,1,2,11,7,9,8,10/E:(8,9)(10,11)/F:4,5,3,6,1,2,11,9,7,10,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;s1;s3;s4;s2s5;d1;d2;s1;s2;s6;s3;s3;s4;s4;s5;s5;s6;s9;s10;s11;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-3.5,-4.3301,0;-.5,.866,0;-2,-5.1962,0;-2.866,-2.9641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-.25,1.299,0;-2.25,-5.6292,0;-3.299,-3.2141,0;
Duplicates	ChEBI17023_s0;ChEBI55541;ChEBI178680
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17023_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17023_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17023_s0.sdf