CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179526_s0 (95500)

Formula C₁₃H₂₄O₄

MW 244.33

InChIKey UKNHHXHMIJAHJZ-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.3026

PSA 74.6

MR 68.1486

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.96081

PM7_Total_Energy_ev -3104.19795

PM7_Electronic_Energy_ev -19344.59498

PM7_Dipole_Debye 3.52753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.095

PM7_LUMO_Energy_ev 0.764

PM7_COSMO_Area_square_ang 314.85

PM7_COSMO_Volue_cubic_ang 332.69

PM7_Electron_Affinity_ev -0.764

PM7_Ionization_Energy_ev 11.095

PM7_Energy_Gap_ev 11.859

PM7_Global_Hardness_ev 5.9295

PM7_Global_Softness_ev 0.16864828400371026

PM7_Chemical_Potential_ev -5.1655

PM7_Electronigativity_ev 5.1655

PM7_Back_Donation_Energy_ev -1.482375

PM7_Electrophilicity_ev 2.2499696643899147

OPENEYE_Name (6~{R})-6-methyldodecanedioic acid

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

Canonical_SMILES C[C@@H](CCCCC(=O)O)CCCCCC(=O)O

InChI 1/C13H24O4/c1-11(8-5-6-10-13(16)17)7-3-2-4-9-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C13H24O4/c1-11(8-5-6-10-13(16)17)7-3-2-4-9-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)/t11-/m1/s1

AuxInfo 1/1/N:3,8,10,6,9,7,12,11,4,5,13,1,2,14,16,15,17/E:(14,15)(16,17)/F:3,8,10,6,9,7,12,11,4,5,13,1,2,16,14,17,15/rA:41cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s3s11s12;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s17;/rC:;8.1603,-5.866,0;3.3301,-4.2321,0;-.5,-.866,0;7.2942,-5.366,0;.366,-1.366,0;6.4282,-4.866,0;1.2321,-1.866,0;5.5622,-4.366,0;2.0981,-2.366,0;4.6962,-3.866,0;2.9641,-2.866,0;3.8301,-3.366,0;1,0,0;9.0263,-5.366,0;-.5,.866,0;8.1603,-6.866,0;3.7631,-4.4821,0;2.8971,-3.9821,0;3.0801,-4.6651,0;-.933,-.616,0;-.75,-1.299,0;7.5442,-4.933,0;7.0442,-5.799,0;.116,-1.799,0;.616,-.933,0;6.6782,-4.433,0;6.1782,-5.299,0;.9821,-2.299,0;1.4821,-1.433,0;5.8122,-3.933,0;5.3122,-4.799,0;1.8481,-2.799,0;2.3481,-1.933,0;4.9462,-3.433,0;4.4462,-4.299,0;2.7141,-3.299,0;3.2141,-2.433,0;4.0801,-2.933,0;-.25,1.299,0;8.5933,-7.116,0;

Duplicates ChEBI179526_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179526_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179526_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179526_s0.sdf

Formula	C₁₃H₂₄O₄
MW	244.33
InChIKey	UKNHHXHMIJAHJZ-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.3026
PSA	74.6
MR	68.1486
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.96081
PM7_Total_Energy_ev	-3104.19795
PM7_Electronic_Energy_ev	-19344.59498
PM7_Dipole_Debye	3.52753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.095
PM7_LUMO_Energy_ev	0.764
PM7_COSMO_Area_square_ang	314.85
PM7_COSMO_Volue_cubic_ang	332.69
PM7_Electron_Affinity_ev	-0.764
PM7_Ionization_Energy_ev	11.095
PM7_Energy_Gap_ev	11.859
PM7_Global_Hardness_ev	5.9295
PM7_Global_Softness_ev	0.16864828400371026
PM7_Chemical_Potential_ev	-5.1655
PM7_Electronigativity_ev	5.1655
PM7_Back_Donation_Energy_ev	-1.482375
PM7_Electrophilicity_ev	2.2499696643899147
OPENEYE_Name	(6~{R})-6-methyldodecanedioic acid
SMILES	C(=O)(CCCCCC(C)CCCCC(=O)O)O
Canonical_SMILES	C[C@@H](CCCCC(=O)O)CCCCCC(=O)O
InChI	1/C13H24O4/c1-11(8-5-6-10-13(16)17)7-3-2-4-9-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C13H24O4/c1-11(8-5-6-10-13(16)17)7-3-2-4-9-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)/t11-/m1/s1
AuxInfo	1/1/N:3,8,10,6,9,7,12,11,4,5,13,1,2,14,16,15,17/E:(14,15)(16,17)/F:3,8,10,6,9,7,12,11,4,5,13,1,2,16,14,17,15/rA:41cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s3s11s12;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s17;/rC:;8.1603,-5.866,0;3.3301,-4.2321,0;-.5,-.866,0;7.2942,-5.366,0;.366,-1.366,0;6.4282,-4.866,0;1.2321,-1.866,0;5.5622,-4.366,0;2.0981,-2.366,0;4.6962,-3.866,0;2.9641,-2.866,0;3.8301,-3.366,0;1,0,0;9.0263,-5.366,0;-.5,.866,0;8.1603,-6.866,0;3.7631,-4.4821,0;2.8971,-3.9821,0;3.0801,-4.6651,0;-.933,-.616,0;-.75,-1.299,0;7.5442,-4.933,0;7.0442,-5.799,0;.116,-1.799,0;.616,-.933,0;6.6782,-4.433,0;6.1782,-5.299,0;.9821,-2.299,0;1.4821,-1.433,0;5.8122,-3.933,0;5.3122,-4.799,0;1.8481,-2.799,0;2.3481,-1.933,0;4.9462,-3.433,0;4.4462,-4.299,0;2.7141,-3.299,0;3.2141,-2.433,0;4.0801,-2.933,0;-.25,1.299,0;8.5933,-7.116,0;
Duplicates	ChEBI179526_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179526_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179526_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179526_s0.sdf