CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182433_s0 (97550)

Formula C₁₃H₂₄O₅

MW 260.33

InChIKey JJZBHTNQMXMCHH-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 14

Unbranched_Chain 6

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 1.3

logP 2.2734

PSA 94.83

MR 69.3104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.08325

PM7_Total_Energy_ev -3399.48844

PM7_Electronic_Energy_ev -21295.75771

PM7_Dipole_Debye 4.17306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.588

PM7_LUMO_Energy_ev 0.627

PM7_COSMO_Area_square_ang 325.16

PM7_COSMO_Volue_cubic_ang 345.91

PM7_Electron_Affinity_ev -0.627

PM7_Ionization_Energy_ev 10.588

PM7_Energy_Gap_ev 11.215

PM7_Global_Hardness_ev 5.6075

PM7_Global_Softness_ev 0.17833259028087384

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -1.401875

PM7_Electrophilicity_ev 2.211803856442265

OPENEYE_Name (2~{S})-2-[(7~{R})-7-hydroxyoctyl]pentanedioic acid

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

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

InChI 1/C13H24O5/c1-10(14)6-4-2-3-5-7-11(13(17)18)8-9-12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C13H24O5/c1-10(14)6-4-2-3-5-7-11(13(17)18)8-9-12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1

AuxInfo 1/1/N:3,7,6,9,8,11,10,5,4,13,12,1,2,18,14,16,15,17/E:(15,16)(17,18)/F:3,7,6,9,8,11,10,5,4,13,12,1,2,18,16,14,17,15/rA:42cCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s6;s7;s8;s9;s2s5s10;s3s11;d1;d2;s1;s2;s13;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s17;s18;/rC:;-.634,-3.0981,0;-5.5,-9.5263,0;-.5,-.866,0;-1,-1.7321,0;-3,-5.1962,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-4,-6.9282,0;-2,-3.4641,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-5,-8.6603,0;1,0,0;.2321,-2.5981,0;-.5,.866,0;-.634,-4.0981,0;-4.134,-9.1603,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-.25,1.299,0;-.201,-4.3481,0;-4.134,-9.6603,0;

Duplicates ChEBI182433_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182433_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182433_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182433_s0.sdf

Formula	C₁₃H₂₄O₅
MW	260.33
InChIKey	JJZBHTNQMXMCHH-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	14
Unbranched_Chain	6
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	1.3
logP	2.2734
PSA	94.83
MR	69.3104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.08325
PM7_Total_Energy_ev	-3399.48844
PM7_Electronic_Energy_ev	-21295.75771
PM7_Dipole_Debye	4.17306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.588
PM7_LUMO_Energy_ev	0.627
PM7_COSMO_Area_square_ang	325.16
PM7_COSMO_Volue_cubic_ang	345.91
PM7_Electron_Affinity_ev	-0.627
PM7_Ionization_Energy_ev	10.588
PM7_Energy_Gap_ev	11.215
PM7_Global_Hardness_ev	5.6075
PM7_Global_Softness_ev	0.17833259028087384
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-1.401875
PM7_Electrophilicity_ev	2.211803856442265
OPENEYE_Name	(2~{S})-2-[(7~{R})-7-hydroxyoctyl]pentanedioic acid
SMILES	C(=O)(CCC(C(=O)O)CCCCCCC(C)O)O
Canonical_SMILES	C[C@H](CCCCCC[C@H](C(=O)O)CCC(=O)O)O
InChI	1/C13H24O5/c1-10(14)6-4-2-3-5-7-11(13(17)18)8-9-12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C13H24O5/c1-10(14)6-4-2-3-5-7-11(13(17)18)8-9-12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1
AuxInfo	1/1/N:3,7,6,9,8,11,10,5,4,13,12,1,2,18,14,16,15,17/E:(15,16)(17,18)/F:3,7,6,9,8,11,10,5,4,13,12,1,2,18,16,14,17,15/rA:42cCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s6;s7;s8;s9;s2s5s10;s3s11;d1;d2;s1;s2;s13;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s17;s18;/rC:;-.634,-3.0981,0;-5.5,-9.5263,0;-.5,-.866,0;-1,-1.7321,0;-3,-5.1962,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-4,-6.9282,0;-2,-3.4641,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-5,-8.6603,0;1,0,0;.2321,-2.5981,0;-.5,.866,0;-.634,-4.0981,0;-4.134,-9.1603,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-.25,1.299,0;-.201,-4.3481,0;-4.134,-9.6603,0;
Duplicates	ChEBI182433_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182433_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182433_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182433_s0.sdf