CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49076 (14171)

Formula C₆H₁₀O₅

MW 162.14

InChIKey XPQIPNORJZZYPV-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 2

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 -1.51

logP -0.4557

PSA 94.83

MR 35.6614

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.48099

PM7_Total_Energy_ev -2349.57718

PM7_Electronic_Energy_ev -10965.84522

PM7_Dipole_Debye 1.26633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.037

PM7_LUMO_Energy_ev 0.537

PM7_COSMO_Area_square_ang 188.27

PM7_COSMO_Volue_cubic_ang 188.46

PM7_Electron_Affinity_ev -0.537

PM7_Ionization_Energy_ev 11.037

PM7_Energy_Gap_ev 11.574

PM7_Global_Hardness_ev 5.787

PM7_Global_Softness_ev 0.17280110592707792

PM7_Chemical_Potential_ev -5.25

PM7_Electronigativity_ev 5.25

PM7_Back_Donation_Energy_ev -1.44675

PM7_Electrophilicity_ev 2.381415241057543

OPENEYE_Name (2~{S})-2-(hydroxymethyl)pentanedioic acid

SMILES C(=O)(CCC(C(=O)O)CO)O

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

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

InChI_3D 1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1

AuxInfo 1/1/N:4,3,5,6,1,2,11,7,9,8,10/E:(8,9)(10,11)/F:4,3,5,6,1,2,11,9,7,10,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;s1;s3;;s2s4s5;d1;d2;s1;s2;s5;s3;s3;s4;s4;s5;s5;s6;s9;s10;s11;/rC:;-2.366,-2.0981,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-2.366,-1.0981,0;-.5,.866,0;-3.2321,-2.5981,0;-2.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.067,-2.8481,0;-.25,1.299,0;-3.6651,-2.3481,0;-2.25,-4.7631,0;

Duplicates ChEBI49076;ChEBI49077_s0;ChEBI49078

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49076.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49076.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49076.sdf

Formula	C₆H₁₀O₅
MW	162.14
InChIKey	XPQIPNORJZZYPV-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	2
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	-1.51
logP	-0.4557
PSA	94.83
MR	35.6614
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.48099
PM7_Total_Energy_ev	-2349.57718
PM7_Electronic_Energy_ev	-10965.84522
PM7_Dipole_Debye	1.26633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.037
PM7_LUMO_Energy_ev	0.537
PM7_COSMO_Area_square_ang	188.27
PM7_COSMO_Volue_cubic_ang	188.46
PM7_Electron_Affinity_ev	-0.537
PM7_Ionization_Energy_ev	11.037
PM7_Energy_Gap_ev	11.574
PM7_Global_Hardness_ev	5.787
PM7_Global_Softness_ev	0.17280110592707792
PM7_Chemical_Potential_ev	-5.25
PM7_Electronigativity_ev	5.25
PM7_Back_Donation_Energy_ev	-1.44675
PM7_Electrophilicity_ev	2.381415241057543
OPENEYE_Name	(2~{S})-2-(hydroxymethyl)pentanedioic acid
SMILES	C(=O)(CCC(C(=O)O)CO)O
Canonical_SMILES	OC[C@@H](C(=O)O)CCC(=O)O
InChI	1/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1
AuxInfo	1/1/N:4,3,5,6,1,2,11,7,9,8,10/E:(8,9)(10,11)/F:4,3,5,6,1,2,11,9,7,10,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;s1;s3;;s2s4s5;d1;d2;s1;s2;s5;s3;s3;s4;s4;s5;s5;s6;s9;s10;s11;/rC:;-2.366,-2.0981,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-2.366,-1.0981,0;-.5,.866,0;-3.2321,-2.5981,0;-2.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.067,-2.8481,0;-.25,1.299,0;-3.6651,-2.3481,0;-2.25,-4.7631,0;
Duplicates	ChEBI49076;ChEBI49077_s0;ChEBI49078
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49076.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49076.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49076.sdf