CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37440_t0 (12069)

Formula C₆H₈O₅

MW 160.13

InChIKey RTGHRDFWYQHVFW-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 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 -1.73

logP -0.105

PSA 91.67

MR 34.6996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.74237

PM7_Total_Energy_ev -2322.55777

PM7_Electronic_Energy_ev -10309.25318

PM7_Dipole_Debye 2.04142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.856

PM7_LUMO_Energy_ev -0.028

PM7_COSMO_Area_square_ang 185.01

PM7_COSMO_Volue_cubic_ang 181.02

PM7_Electron_Affinity_ev 0.028

PM7_Ionization_Energy_ev 10.856

PM7_Energy_Gap_ev 10.828

PM7_Global_Hardness_ev 5.414

PM7_Global_Softness_ev 0.1847063169560399

PM7_Chemical_Potential_ev -5.442

PM7_Electronigativity_ev 5.442

PM7_Back_Donation_Energy_ev -1.3535

PM7_Electrophilicity_ev 2.735072404876247

OPENEYE_Name 3-oxohexanedioic acid

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

Canonical_SMILES OC(=O)CCC(=O)CC(=O)O

InChI 1/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)

AuxInfo 1/1/N:5,6,4,1,3,2,7,9,11,8,10/E:(8,9)(10,11)/F:5,6,4,1,3,2,7,11,9,10,8/rA:19nCCCCCCOOOOOHHHHHHHH/rB:;;s1s2;s1;s3s5;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s10;s11;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2,-1.7321,0;-1,3.4641,0;-.5,-2.5981,0;-2.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-.75,-3.0311,0;-2.75,3.0311,0;

Duplicates ChEBI37440_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37440_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37440_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37440_t0.sdf

Formula	C₆H₈O₅
MW	160.13
InChIKey	RTGHRDFWYQHVFW-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	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	-1.73
logP	-0.105
PSA	91.67
MR	34.6996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.74237
PM7_Total_Energy_ev	-2322.55777
PM7_Electronic_Energy_ev	-10309.25318
PM7_Dipole_Debye	2.04142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.856
PM7_LUMO_Energy_ev	-0.028
PM7_COSMO_Area_square_ang	185.01
PM7_COSMO_Volue_cubic_ang	181.02
PM7_Electron_Affinity_ev	0.028
PM7_Ionization_Energy_ev	10.856
PM7_Energy_Gap_ev	10.828
PM7_Global_Hardness_ev	5.414
PM7_Global_Softness_ev	0.1847063169560399
PM7_Chemical_Potential_ev	-5.442
PM7_Electronigativity_ev	5.442
PM7_Back_Donation_Energy_ev	-1.3535
PM7_Electrophilicity_ev	2.735072404876247
OPENEYE_Name	3-oxohexanedioic acid
SMILES	C(=O)(CC(=O)O)CCC(=O)O
Canonical_SMILES	OC(=O)CCC(=O)CC(=O)O
InChI	1/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)
AuxInfo	1/1/N:5,6,4,1,3,2,7,9,11,8,10/E:(8,9)(10,11)/F:5,6,4,1,3,2,7,11,9,10,8/rA:19nCCCCCCOOOOOHHHHHHHH/rB:;;s1s2;s1;s3s5;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s10;s11;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2,-1.7321,0;-1,3.4641,0;-.5,-2.5981,0;-2.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-.75,-3.0311,0;-2.75,3.0311,0;
Duplicates	ChEBI37440_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37440_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37440_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37440_t0.sdf