CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180010 (95924)

Formula C₁₂H₂₀O₃

MW 212.29

InChIKey LNRHHLFPGMFPLP-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.5163

PSA 57.53

MR 61.7836

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.18041

PM7_Total_Energy_ev -2630.33691

PM7_Electronic_Energy_ev -15661.16615

PM7_Dipole_Debye 3.32978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 272.45

PM7_COSMO_Volue_cubic_ang 292.18

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 9.468

PM7_Global_Hardness_ev 4.734

PM7_Global_Softness_ev 0.21123785382340515

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -1.1835

PM7_Electrophilicity_ev 2.449710181664554

OPENEYE_Name (2~{E},6~{E})-10-hydroxy-3,7-dimethyl-deca-2,6-dienoic acid

SMILES C(=C(C)CCC=C(C)CCCO)C(=O)O

Canonical_SMILES OCCC/C(=C/CC/C(=C/C(=O)O)/C)/C

InChI 1/C12H20O3/c1-10(7-4-8-13)5-3-6-11(2)9-12(14)15/h5,9,13H,3-4,6-8H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H20O3/c1-10(7-4-8-13)5-3-6-11(2)9-12(14)15/h5,9,13H,3-4,6-8H2,1-2H3,(H,14,15)/b10-5+,11-9+

AuxInfo 1/1/N:7,6,8,11,2,9,10,12,1,4,3,5,15,13,14/E:(14,15)/F:7,6,8,11,2,9,10,12,1,4,3,5,15,14,13/rA:35nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;s3;s4;s2;s3s8;s4;s10;s11;d5;s5;s12;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;/rC:;-3.5,-.866,0;-.5,-.866,0;-4,0,0;-.5,.866,0;0,-1.7321,0;-3.5,.866,0;-2.5,-.866,0;-1.5,-.866,0;-5,0,0;-6,0,0;-7,0,0;-1.5,.866,0;0,1.7321,0;-8,0,0;.5,0,0;-3.75,-1.299,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-3.067,.616,0;-3.933,1.116,0;-3.25,1.299,0;-2.5,-.366,0;-2.5,-1.366,0;-1.5,-1.366,0;-1.5,-.366,0;-5,.5,0;-5,-.5,0;-6,.5,0;-6,-.5,0;-7,.5,0;-7,-.5,0;-.25,2.1651,0;-8.25,.433,0;

Duplicates ChEBI180010

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180010.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180010.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180010.sdf

Formula	C₁₂H₂₀O₃
MW	212.29
InChIKey	LNRHHLFPGMFPLP-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.5163
PSA	57.53
MR	61.7836
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.18041
PM7_Total_Energy_ev	-2630.33691
PM7_Electronic_Energy_ev	-15661.16615
PM7_Dipole_Debye	3.32978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	272.45
PM7_COSMO_Volue_cubic_ang	292.18
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	9.468
PM7_Global_Hardness_ev	4.734
PM7_Global_Softness_ev	0.21123785382340515
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-1.1835
PM7_Electrophilicity_ev	2.449710181664554
OPENEYE_Name	(2~{E},6~{E})-10-hydroxy-3,7-dimethyl-deca-2,6-dienoic acid
SMILES	C(=C(C)CCC=C(C)CCCO)C(=O)O
Canonical_SMILES	OCCC/C(=C/CC/C(=C/C(=O)O)/C)/C
InChI	1/C12H20O3/c1-10(7-4-8-13)5-3-6-11(2)9-12(14)15/h5,9,13H,3-4,6-8H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H20O3/c1-10(7-4-8-13)5-3-6-11(2)9-12(14)15/h5,9,13H,3-4,6-8H2,1-2H3,(H,14,15)/b10-5+,11-9+
AuxInfo	1/1/N:7,6,8,11,2,9,10,12,1,4,3,5,15,13,14/E:(14,15)/F:7,6,8,11,2,9,10,12,1,4,3,5,15,14,13/rA:35nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;s3;s4;s2;s3s8;s4;s10;s11;d5;s5;s12;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;/rC:;-3.5,-.866,0;-.5,-.866,0;-4,0,0;-.5,.866,0;0,-1.7321,0;-3.5,.866,0;-2.5,-.866,0;-1.5,-.866,0;-5,0,0;-6,0,0;-7,0,0;-1.5,.866,0;0,1.7321,0;-8,0,0;.5,0,0;-3.75,-1.299,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-3.067,.616,0;-3.933,1.116,0;-3.25,1.299,0;-2.5,-.366,0;-2.5,-1.366,0;-1.5,-1.366,0;-1.5,-.366,0;-5,.5,0;-5,-.5,0;-6,.5,0;-6,-.5,0;-7,.5,0;-7,-.5,0;-.25,2.1651,0;-8.25,.433,0;
Duplicates	ChEBI180010
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180010.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180010.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180010.sdf