CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49075_s0_t0 (14169)

Formula C₆H₈O₅

MW 160.13

InChIKey NMUKFRCHLYPKSR-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.36

logP -0.2491

PSA 91.67

MR 34.6996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.58113

PM7_Total_Energy_ev -2322.06297

PM7_Electronic_Energy_ev -10511.10667

PM7_Dipole_Debye 2.2

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.76

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 181.54

PM7_COSMO_Volue_cubic_ang 181.35

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 10.76

PM7_Energy_Gap_ev 10.717

PM7_Global_Hardness_ev 5.3585

PM7_Global_Softness_ev 0.1866193897545955

PM7_Chemical_Potential_ev -5.4015

PM7_Electronigativity_ev 5.4015

PM7_Back_Donation_Energy_ev -1.339625

PM7_Electrophilicity_ev 2.722422529625828

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

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

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

InChI 1/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/t4-/m1/s1

AuxInfo 1/1/N:5,4,1,6,2,3,7,8,10,9,11/E:(8,9)(10,11)/F:5,4,1,6,2,3,7,10,8,11,9/rA:19cCCCCCCOOOOOHHHHHHHH/rB:;;s2;s4;s1s3s5;d1;d2;d3;s2;s3;s1;s4;s4;s5;s5;s6;s10;s11;/rC:;2.0981,-2.366,0;-1.366,-.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;1,0,0;2.9641,-1.866,0;-2.2321,-.866,0;2.0981,-3.366,0;-1.366,.634,0;-.25,.433,0;1.4821,-1.433,0;.9821,-2.299,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;2.5311,-3.616,0;-1.799,.884,0;

Duplicates ChEBI49075_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49075_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49075_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49075_s0_t0.sdf

Formula	C₆H₈O₅
MW	160.13
InChIKey	NMUKFRCHLYPKSR-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.36
logP	-0.2491
PSA	91.67
MR	34.6996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.58113
PM7_Total_Energy_ev	-2322.06297
PM7_Electronic_Energy_ev	-10511.10667
PM7_Dipole_Debye	2.2
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.76
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	181.54
PM7_COSMO_Volue_cubic_ang	181.35
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	10.76
PM7_Energy_Gap_ev	10.717
PM7_Global_Hardness_ev	5.3585
PM7_Global_Softness_ev	0.1866193897545955
PM7_Chemical_Potential_ev	-5.4015
PM7_Electronigativity_ev	5.4015
PM7_Back_Donation_Energy_ev	-1.339625
PM7_Electrophilicity_ev	2.722422529625828
OPENEYE_Name	(2~{R})-2-formylpentanedioic acid
SMILES	C(=O)C(C(=O)O)CCC(=O)O
Canonical_SMILES	O=C[C@H](C(=O)O)CCC(=O)O
InChI	1/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/t4-/m1/s1
AuxInfo	1/1/N:5,4,1,6,2,3,7,8,10,9,11/E:(8,9)(10,11)/F:5,4,1,6,2,3,7,10,8,11,9/rA:19cCCCCCCOOOOOHHHHHHHH/rB:;;s2;s4;s1s3s5;d1;d2;d3;s2;s3;s1;s4;s4;s5;s5;s6;s10;s11;/rC:;2.0981,-2.366,0;-1.366,-.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;1,0,0;2.9641,-1.866,0;-2.2321,-.866,0;2.0981,-3.366,0;-1.366,.634,0;-.25,.433,0;1.4821,-1.433,0;.9821,-2.299,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;2.5311,-3.616,0;-1.799,.884,0;
Duplicates	ChEBI49075_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49075_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49075_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49075_s0_t0.sdf