CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37259_t0 (12032)

Formula C₇H₁₀O₅

MW 174.15

InChIKey IYNRULSFFKEOLT-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

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 -1.23

logP 0.2851

PSA 91.67

MR 39.5066

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.30166

PM7_Total_Energy_ev -2472.50233

PM7_Electronic_Energy_ev -11556.76553

PM7_Dipole_Debye 4.05951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.701

PM7_LUMO_Energy_ev 0.088

PM7_COSMO_Area_square_ang 205.02

PM7_COSMO_Volue_cubic_ang 202.39

PM7_Electron_Affinity_ev -0.088

PM7_Ionization_Energy_ev 10.701

PM7_Energy_Gap_ev 10.789

PM7_Global_Hardness_ev 5.3945

PM7_Global_Softness_ev 0.18537399202891836

PM7_Chemical_Potential_ev -5.3065

PM7_Electronigativity_ev 5.3065

PM7_Back_Donation_Energy_ev -1.348625

PM7_Electrophilicity_ev 2.609967768097136

OPENEYE_Name 3-oxoheptanedioic acid

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

Canonical_SMILES OC(=O)CCCC(=O)CC(=O)O

InChI 1/C7H10O5/c8-5(4-7(11)12)2-1-3-6(9)10/h1-4H2,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H10O5/c8-5(4-7(11)12)2-1-3-6(9)10/h1-4H2,(H,9,10)(H,11,12)

AuxInfo 1/1/N:7,5,6,4,1,3,2,8,10,12,9,11/E:(9,10)(11,12)/F:7,5,6,4,1,3,2,8,12,10,11,9/rA:22nCCCCCCCOOOOOHHHHHHHHHH/rB:;;s1s2;s1;s3;s5s6;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;/rC:;-1,-1.7321,0;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-2,-1.7321,0;-1.5,4.3301,0;-.5,-2.5981,0;-3,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,1.4821,0;-.567,1.9821,0;-.75,-3.0311,0;-3.25,3.8971,0;

Duplicates ChEBI37259_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37259_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37259_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37259_t0.sdf

Formula	C₇H₁₀O₅
MW	174.15
InChIKey	IYNRULSFFKEOLT-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
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	-1.23
logP	0.2851
PSA	91.67
MR	39.5066
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.30166
PM7_Total_Energy_ev	-2472.50233
PM7_Electronic_Energy_ev	-11556.76553
PM7_Dipole_Debye	4.05951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.701
PM7_LUMO_Energy_ev	0.088
PM7_COSMO_Area_square_ang	205.02
PM7_COSMO_Volue_cubic_ang	202.39
PM7_Electron_Affinity_ev	-0.088
PM7_Ionization_Energy_ev	10.701
PM7_Energy_Gap_ev	10.789
PM7_Global_Hardness_ev	5.3945
PM7_Global_Softness_ev	0.18537399202891836
PM7_Chemical_Potential_ev	-5.3065
PM7_Electronigativity_ev	5.3065
PM7_Back_Donation_Energy_ev	-1.348625
PM7_Electrophilicity_ev	2.609967768097136
OPENEYE_Name	3-oxoheptanedioic acid
SMILES	C(=O)(CC(=O)O)CCCC(=O)O
Canonical_SMILES	OC(=O)CCCC(=O)CC(=O)O
InChI	1/C7H10O5/c8-5(4-7(11)12)2-1-3-6(9)10/h1-4H2,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H10O5/c8-5(4-7(11)12)2-1-3-6(9)10/h1-4H2,(H,9,10)(H,11,12)
AuxInfo	1/1/N:7,5,6,4,1,3,2,8,10,12,9,11/E:(9,10)(11,12)/F:7,5,6,4,1,3,2,8,12,10,11,9/rA:22nCCCCCCCOOOOOHHHHHHHHHH/rB:;;s1s2;s1;s3;s5s6;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;/rC:;-1,-1.7321,0;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-2,-1.7321,0;-1.5,4.3301,0;-.5,-2.5981,0;-3,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,1.4821,0;-.567,1.9821,0;-.75,-3.0311,0;-3.25,3.8971,0;
Duplicates	ChEBI37259_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37259_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37259_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37259_t0.sdf