CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188433 (102761)

Formula C₁₁H₂₀O₂

MW 184.28

InChIKey KHDNXEYJITXOKI-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 9

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.3778

PSA 37.3

MR 56.2888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.42804

PM7_Total_Energy_ev -2212.67353

PM7_Electronic_Energy_ev -13614.52826

PM7_Dipole_Debye 1.58282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.776

PM7_LUMO_Energy_ev 0.9

PM7_COSMO_Area_square_ang 237.62

PM7_COSMO_Volue_cubic_ang 269.89

PM7_Electron_Affinity_ev -0.9

PM7_Ionization_Energy_ev 9.776

PM7_Energy_Gap_ev 10.676

PM7_Global_Hardness_ev 5.338

PM7_Global_Softness_ev 0.18733608092918697

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -1.3345

PM7_Electrophilicity_ev 1.8448711127763207

OPENEYE_Name (~{E})-undec-4-enoic acid

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

Canonical_SMILES CCCCCC/C=C/CCC(=O)O

InChI 1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h7-8H,2-6,9-10H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h7-8H,2-6,9-10H2,1H3,(H,12,13)/b8-7+

AuxInfo 1/1/N:4,8,10,11,9,6,2,1,5,7,3,12,13/E:(12,13)/F:4,8,10,11,9,6,2,1,5,7,3,13,12/rA:33nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3s5;s4;s6;s8;s9s10;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;-.5,-.866,0;-1.5,2.5981,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-5.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-1,3.4641,0;-2.5,2.5981,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-.567,1.9821,0;-1.433,1.4821,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-2.75,3.0311,0;

Duplicates ChEBI188433

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188433.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188433.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188433.sdf

Formula	C₁₁H₂₀O₂
MW	184.28
InChIKey	KHDNXEYJITXOKI-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	9
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.3778
PSA	37.3
MR	56.2888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.42804
PM7_Total_Energy_ev	-2212.67353
PM7_Electronic_Energy_ev	-13614.52826
PM7_Dipole_Debye	1.58282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.776
PM7_LUMO_Energy_ev	0.9
PM7_COSMO_Area_square_ang	237.62
PM7_COSMO_Volue_cubic_ang	269.89
PM7_Electron_Affinity_ev	-0.9
PM7_Ionization_Energy_ev	9.776
PM7_Energy_Gap_ev	10.676
PM7_Global_Hardness_ev	5.338
PM7_Global_Softness_ev	0.18733608092918697
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-1.3345
PM7_Electrophilicity_ev	1.8448711127763207
OPENEYE_Name	(~{E})-undec-4-enoic acid
SMILES	C(=CCCCCCC)CCC(=O)O
Canonical_SMILES	CCCCCC/C=C/CCC(=O)O
InChI	1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h7-8H,2-6,9-10H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h7-8H,2-6,9-10H2,1H3,(H,12,13)/b8-7+
AuxInfo	1/1/N:4,8,10,11,9,6,2,1,5,7,3,12,13/E:(12,13)/F:4,8,10,11,9,6,2,1,5,7,3,13,12/rA:33nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3s5;s4;s6;s8;s9s10;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;-.5,-.866,0;-1.5,2.5981,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-5.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-1,3.4641,0;-2.5,2.5981,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-.567,1.9821,0;-1.433,1.4821,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-2.75,3.0311,0;
Duplicates	ChEBI188433
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188433.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188433.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188433.sdf