CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185247_s0_t0 (99895)

Formula C₇H₁₀O₅

MW 174.15

InChIKey JRGFNGDIBNHWLX-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.16

logP -0.6298

PSA 91.67

MR 39.0966

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.52407

PM7_Total_Energy_ev -2471.92518

PM7_Electronic_Energy_ev -11842.40119

PM7_Dipole_Debye 2.53741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.535

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 201.7

PM7_COSMO_Volue_cubic_ang 201.83

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 10.535

PM7_Energy_Gap_ev 10.292

PM7_Global_Hardness_ev 5.146

PM7_Global_Softness_ev 0.194325689856199

PM7_Chemical_Potential_ev -5.389

PM7_Electronigativity_ev 5.389

PM7_Back_Donation_Energy_ev -1.2865

PM7_Electrophilicity_ev 2.8217373688301595

OPENEYE_Name (5~{R})-5-hydroxy-4,6-dioxo-heptanoic acid

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

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

InChI 1/C7H10O5/c1-4(8)7(12)5(9)2-3-6(10)11/h7,12H,2-3H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C7H10O5/c1-4(8)7(12)5(9)2-3-6(10)11/h7,12H,2-3H2,1H3,(H,10,11)/t7-/m1/s1

AuxInfo 1/1/N:4,5,6,1,2,3,7,8,9,10,11,12/E:(10,11)/F:4,5,6,1,2,3,7,8,9,11,10,12/rA:22cCCCCCCCOOOOOHHHHHHHHHH/rB:;;s1;s2;s3s5;s1s2;d1;d2;d3;s3;s7;s4;s4;s4;s5;s5;s6;s6;s7;s11;s12;/rC:;-1,1.7321,0;-4,1.7321,0;-.5,-.866,0;-2,1.7321,0;-3,1.7321,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-4.5,.866,0;-4.5,2.5981,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2,2.2321,0;-2,1.2321,0;-3,1.2321,0;-3,2.2321,0;-.933,.616,0;-5,2.5981,0;.799,1.116,0;

Duplicates ChEBI185247_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185247_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185247_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185247_s0_t0.sdf

Formula	C₇H₁₀O₅
MW	174.15
InChIKey	JRGFNGDIBNHWLX-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.16
logP	-0.6298
PSA	91.67
MR	39.0966
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.52407
PM7_Total_Energy_ev	-2471.92518
PM7_Electronic_Energy_ev	-11842.40119
PM7_Dipole_Debye	2.53741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.535
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	201.7
PM7_COSMO_Volue_cubic_ang	201.83
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	10.535
PM7_Energy_Gap_ev	10.292
PM7_Global_Hardness_ev	5.146
PM7_Global_Softness_ev	0.194325689856199
PM7_Chemical_Potential_ev	-5.389
PM7_Electronigativity_ev	5.389
PM7_Back_Donation_Energy_ev	-1.2865
PM7_Electrophilicity_ev	2.8217373688301595
OPENEYE_Name	(5~{R})-5-hydroxy-4,6-dioxo-heptanoic acid
SMILES	C(=O)(C)C(C(=O)CCC(=O)O)O
Canonical_SMILES	OC(=O)CCC(=O)[C@@H](C(=O)C)O
InChI	1/C7H10O5/c1-4(8)7(12)5(9)2-3-6(10)11/h7,12H,2-3H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C7H10O5/c1-4(8)7(12)5(9)2-3-6(10)11/h7,12H,2-3H2,1H3,(H,10,11)/t7-/m1/s1
AuxInfo	1/1/N:4,5,6,1,2,3,7,8,9,10,11,12/E:(10,11)/F:4,5,6,1,2,3,7,8,9,11,10,12/rA:22cCCCCCCCOOOOOHHHHHHHHHH/rB:;;s1;s2;s3s5;s1s2;d1;d2;d3;s3;s7;s4;s4;s4;s5;s5;s6;s6;s7;s11;s12;/rC:;-1,1.7321,0;-4,1.7321,0;-.5,-.866,0;-2,1.7321,0;-3,1.7321,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-4.5,.866,0;-4.5,2.5981,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2,2.2321,0;-2,1.2321,0;-3,1.2321,0;-3,2.2321,0;-.933,.616,0;-5,2.5981,0;.799,1.116,0;
Duplicates	ChEBI185247_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185247_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185247_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185247_s0_t0.sdf