CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188376_s0 (102703)

Formula C₉H₁₆O₅

MW 204.22

InChIKey KQONDWAKSAUKLO-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 0.713

PSA 94.83

MR 50.0824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.14929

PM7_Total_Energy_ev -2799.47568

PM7_Electronic_Energy_ev -15156.66637

PM7_Dipole_Debye 3.74881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.993

PM7_LUMO_Energy_ev 0.304

PM7_COSMO_Area_square_ang 247.16

PM7_COSMO_Volue_cubic_ang 254.72

PM7_Electron_Affinity_ev -0.304

PM7_Ionization_Energy_ev 10.993

PM7_Energy_Gap_ev 11.297

PM7_Global_Hardness_ev 5.6485

PM7_Global_Softness_ev 0.177038151721696

PM7_Chemical_Potential_ev -5.3445

PM7_Electronigativity_ev 5.3445

PM7_Back_Donation_Energy_ev -1.412125

PM7_Electrophilicity_ev 2.5284305789147563

OPENEYE_Name (2~{S},7~{R})-2-hydroxy-7-methyl-octanedioic acid

SMILES C(=O)(C(C)CCCCC(C(=O)O)O)O

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

InChI 1/C9H16O5/c1-6(8(11)12)4-2-3-5-7(10)9(13)14/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C9H16O5/c1-6(8(11)12)4-2-3-5-7(10)9(13)14/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)/t6-,7+/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,1,2,14,10,12,11,13/E:(11,12)(13,14)/F:3,4,5,6,7,8,9,1,2,14,12,10,13,11/rA:30cCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s3s6;s2s7;d1;d2;s1;s2;s9;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s13;s14;/rC:;-5.6962,2.134,0;.366,-1.366,0;-2.2321,.134,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;-.5,-.866,0;-4.8301,1.634,0;1,0,0;-5.6962,3.134,0;-.5,.866,0;-6.5622,1.634,0;-4.3301,2.5,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.9821,.567,0;-2.4821,-.299,0;-3.3481,.201,0;-2.8481,1.067,0;-1.116,.067,0;-1.616,-.799,0;-4.2141,.701,0;-3.7141,1.567,0;-.75,-1.299,0;-5.0801,1.201,0;-.25,1.299,0;-6.9952,1.884,0;-4.5801,2.933,0;

Duplicates ChEBI188376_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188376_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188376_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188376_s0.sdf

Formula	C₉H₁₆O₅
MW	204.22
InChIKey	KQONDWAKSAUKLO-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	0.713
PSA	94.83
MR	50.0824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.14929
PM7_Total_Energy_ev	-2799.47568
PM7_Electronic_Energy_ev	-15156.66637
PM7_Dipole_Debye	3.74881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.993
PM7_LUMO_Energy_ev	0.304
PM7_COSMO_Area_square_ang	247.16
PM7_COSMO_Volue_cubic_ang	254.72
PM7_Electron_Affinity_ev	-0.304
PM7_Ionization_Energy_ev	10.993
PM7_Energy_Gap_ev	11.297
PM7_Global_Hardness_ev	5.6485
PM7_Global_Softness_ev	0.177038151721696
PM7_Chemical_Potential_ev	-5.3445
PM7_Electronigativity_ev	5.3445
PM7_Back_Donation_Energy_ev	-1.412125
PM7_Electrophilicity_ev	2.5284305789147563
OPENEYE_Name	(2~{S},7~{R})-2-hydroxy-7-methyl-octanedioic acid
SMILES	C(=O)(C(C)CCCCC(C(=O)O)O)O
Canonical_SMILES	OC(=O)[C@@H](CCCC[C@@H](C(=O)O)O)C
InChI	1/C9H16O5/c1-6(8(11)12)4-2-3-5-7(10)9(13)14/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C9H16O5/c1-6(8(11)12)4-2-3-5-7(10)9(13)14/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)/t6-,7+/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,1,2,14,10,12,11,13/E:(11,12)(13,14)/F:3,4,5,6,7,8,9,1,2,14,12,10,13,11/rA:30cCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s3s6;s2s7;d1;d2;s1;s2;s9;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s13;s14;/rC:;-5.6962,2.134,0;.366,-1.366,0;-2.2321,.134,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;-.5,-.866,0;-4.8301,1.634,0;1,0,0;-5.6962,3.134,0;-.5,.866,0;-6.5622,1.634,0;-4.3301,2.5,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.9821,.567,0;-2.4821,-.299,0;-3.3481,.201,0;-2.8481,1.067,0;-1.116,.067,0;-1.616,-.799,0;-4.2141,.701,0;-3.7141,1.567,0;-.75,-1.299,0;-5.0801,1.201,0;-.25,1.299,0;-6.9952,1.884,0;-4.5801,2.933,0;
Duplicates	ChEBI188376_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188376_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188376_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188376_s0.sdf