CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183568_s0 (98375)

Formula C₁₀H₁₈O₄

MW 202.25

InChIKey LJVFDEUMLMNPKS-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 0.9309

PSA 77.76

MR 53.8054

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.0437

PM7_Total_Energy_ev -2653.11118

PM7_Electronic_Energy_ev -14495.12919

PM7_Dipole_Debye 1.96115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.497

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 261.38

PM7_COSMO_Volue_cubic_ang 265.69

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 10.497

PM7_Energy_Gap_ev 10.193

PM7_Global_Hardness_ev 5.0965

PM7_Global_Softness_ev 0.19621308741293045

PM7_Chemical_Potential_ev -5.4005

PM7_Electronigativity_ev 5.4005

PM7_Back_Donation_Energy_ev -1.274125

PM7_Electrophilicity_ev 2.8613166143431767

OPENEYE_Name (~{E},9~{S})-9,10-dihydroxydec-2-enoic acid

SMILES C(=CCCCCCC(CO)O)C(=O)O

Canonical_SMILES OC[C@H](CCCCC/C=C/C(=O)O)O

InChI 1/C10H18O4/c11-8-9(12)6-4-2-1-3-5-7-10(13)14/h5,7,9,11-12H,1-4,6,8H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H18O4/c11-8-9(12)6-4-2-1-3-5-7-10(13)14/h5,7,9,11-12H,1-4,6,8H2,(H,13,14)/b7-5+/t9-/m0/s1

AuxInfo 1/1/N:5,6,4,7,2,8,1,9,10,3,13,14,11,12/E:(13,14)/F:5,6,4,7,2,8,1,9,10,3,13,14,12,11/rA:32cCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;s4;s5;s6;s7;;s8s9;d3;s3;s9;s10;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s14;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;3,-6.9282,0;2.5,-6.0622,0;-1.5,.866,0;0,1.7321,0;3.5,-7.7942,0;3.366,-5.5622,0;.5,0,0;-1,-.866,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;3.433,-6.6782,0;2.567,-7.1782,0;2.067,-6.3122,0;-.25,2.1651,0;4,-7.7942,0;3.366,-5.0622,0;

Duplicates ChEBI183568_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183568_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183568_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183568_s0.sdf

Formula	C₁₀H₁₈O₄
MW	202.25
InChIKey	LJVFDEUMLMNPKS-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	0.9309
PSA	77.76
MR	53.8054
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.0437
PM7_Total_Energy_ev	-2653.11118
PM7_Electronic_Energy_ev	-14495.12919
PM7_Dipole_Debye	1.96115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.497
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	261.38
PM7_COSMO_Volue_cubic_ang	265.69
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	10.497
PM7_Energy_Gap_ev	10.193
PM7_Global_Hardness_ev	5.0965
PM7_Global_Softness_ev	0.19621308741293045
PM7_Chemical_Potential_ev	-5.4005
PM7_Electronigativity_ev	5.4005
PM7_Back_Donation_Energy_ev	-1.274125
PM7_Electrophilicity_ev	2.8613166143431767
OPENEYE_Name	(~{E},9~{S})-9,10-dihydroxydec-2-enoic acid
SMILES	C(=CCCCCCC(CO)O)C(=O)O
Canonical_SMILES	OC[C@H](CCCCC/C=C/C(=O)O)O
InChI	1/C10H18O4/c11-8-9(12)6-4-2-1-3-5-7-10(13)14/h5,7,9,11-12H,1-4,6,8H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H18O4/c11-8-9(12)6-4-2-1-3-5-7-10(13)14/h5,7,9,11-12H,1-4,6,8H2,(H,13,14)/b7-5+/t9-/m0/s1
AuxInfo	1/1/N:5,6,4,7,2,8,1,9,10,3,13,14,11,12/E:(13,14)/F:5,6,4,7,2,8,1,9,10,3,13,14,12,11/rA:32cCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;s4;s5;s6;s7;;s8s9;d3;s3;s9;s10;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s14;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;3,-6.9282,0;2.5,-6.0622,0;-1.5,.866,0;0,1.7321,0;3.5,-7.7942,0;3.366,-5.5622,0;.5,0,0;-1,-.866,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;3.433,-6.6782,0;2.567,-7.1782,0;2.067,-6.3122,0;-.25,2.1651,0;4,-7.7942,0;3.366,-5.0622,0;
Duplicates	ChEBI183568_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183568_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183568_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183568_s0.sdf