CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191018 (104883)

Formula C₁₀H₁₆O₅

MW 216.23

InChIKey XTQIBFVBYWIHIP-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 11

Unbranched_Chain 5

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 -0.5

logP 1.4554

PSA 91.67

MR 53.9276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.83155

PM7_Total_Energy_ev -2922.5

PM7_Electronic_Energy_ev -15438.21479

PM7_Dipole_Debye 2.95587

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.453

PM7_LUMO_Energy_ev 0.415

PM7_COSMO_Area_square_ang 265.86

PM7_COSMO_Volue_cubic_ang 268.57

PM7_Electron_Affinity_ev -0.415

PM7_Ionization_Energy_ev 10.453

PM7_Energy_Gap_ev 10.868

PM7_Global_Hardness_ev 5.434

PM7_Global_Softness_ev 0.1840264998159735

PM7_Chemical_Potential_ev -5.019

PM7_Electronigativity_ev 5.019

PM7_Back_Donation_Energy_ev -1.3585

PM7_Electrophilicity_ev 2.317846981965403

OPENEYE_Name 4-oxodecanedioic acid

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

Canonical_SMILES O=C(CCC(=O)O)CCCCCC(=O)O

InChI 1/C10H16O5/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h1-7H2,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C10H16O5/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h1-7H2,(H,12,13)(H,14,15)

AuxInfo 1/1/N:10,8,9,5,7,4,6,1,3,2,11,13,15,12,14/E:(12,13)(14,15)/F:10,8,9,5,7,4,6,1,3,2,11,15,13,14,12/rA:31nCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5;s7;s8s9;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;/rC:;-1.5,-2.5981,0;-3,5.1962,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;1,0,0;-2.5,-2.5981,0;-2.5,6.0622,0;-1,-3.4641,0;-4,5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.25,-3.8971,0;-4.25,5.6292,0;

Duplicates ChEBI191018

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191018.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191018.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191018.sdf

Formula	C₁₀H₁₆O₅
MW	216.23
InChIKey	XTQIBFVBYWIHIP-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	11
Unbranched_Chain	5
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	-0.5
logP	1.4554
PSA	91.67
MR	53.9276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.83155
PM7_Total_Energy_ev	-2922.5
PM7_Electronic_Energy_ev	-15438.21479
PM7_Dipole_Debye	2.95587
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.453
PM7_LUMO_Energy_ev	0.415
PM7_COSMO_Area_square_ang	265.86
PM7_COSMO_Volue_cubic_ang	268.57
PM7_Electron_Affinity_ev	-0.415
PM7_Ionization_Energy_ev	10.453
PM7_Energy_Gap_ev	10.868
PM7_Global_Hardness_ev	5.434
PM7_Global_Softness_ev	0.1840264998159735
PM7_Chemical_Potential_ev	-5.019
PM7_Electronigativity_ev	5.019
PM7_Back_Donation_Energy_ev	-1.3585
PM7_Electrophilicity_ev	2.317846981965403
OPENEYE_Name	4-oxodecanedioic acid
SMILES	C(=O)(CCC(=O)O)CCCCCC(=O)O
Canonical_SMILES	O=C(CCC(=O)O)CCCCCC(=O)O
InChI	1/C10H16O5/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h1-7H2,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C10H16O5/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h1-7H2,(H,12,13)(H,14,15)
AuxInfo	1/1/N:10,8,9,5,7,4,6,1,3,2,11,13,15,12,14/E:(12,13)(14,15)/F:10,8,9,5,7,4,6,1,3,2,11,15,13,14,12/rA:31nCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5;s7;s8s9;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;/rC:;-1.5,-2.5981,0;-3,5.1962,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;1,0,0;-2.5,-2.5981,0;-2.5,6.0622,0;-1,-3.4641,0;-4,5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.25,-3.8971,0;-4.25,5.6292,0;
Duplicates	ChEBI191018
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191018.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191018.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191018.sdf