CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191241_s0 (105081)

Formula C₁₁H₂₀O₂

MW 184.28

InChIKey UNJOGCWDIKMFQI-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 7

Unbranched_Chain 4

Chiral_Centers 2

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 2.51

logP 3.0896

PSA 37.3

MR 56.2888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.20762

PM7_Total_Energy_ev -2212.65019

PM7_Electronic_Energy_ev -13462.04712

PM7_Dipole_Debye 1.92382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev 0.928

PM7_COSMO_Area_square_ang 245.03

PM7_COSMO_Volue_cubic_ang 265.82

PM7_Electron_Affinity_ev -0.928

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 10.568

PM7_Global_Hardness_ev 5.284

PM7_Global_Softness_ev 0.18925056775170326

PM7_Chemical_Potential_ev -4.356

PM7_Electronigativity_ev 4.356

PM7_Back_Donation_Energy_ev -1.321

PM7_Electrophilicity_ev 1.7954897804693415

OPENEYE_Name (~{E},2~{R},7~{R})-2,7-dimethylnon-5-enoic acid

SMILES C(=CC(C)CC)CCC(C(=O)O)C

Canonical_SMILES CC[C@H](/C=C/CC[C@H](C(=O)O)C)C

InChI 1/C11H20O2/c1-4-9(2)7-5-6-8-10(3)11(12)13/h5,7,9-10H,4,6,8H2,1-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H20O2/c1-4-9(2)7-5-6-8-10(3)11(12)13/h5,7,9-10H,4,6,8H2,1-3H3,(H,12,13)/b7-5+/t9-,10-/m1/s1

AuxInfo 1/1/N:4,5,6,8,1,7,2,9,10,11,3,12,13/E:(12,13)/F:4,5,6,8,1,7,2,9,10,11,3,13,12/rA:33cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s4;s7;s2s5s8;s3s6s9;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;/rC:;-.5,-.866,0;-.634,3.0981,0;-1.7321,-2.7321,0;.866,-1.2321,0;-2,3.4641,0;-.5,.866,0;-.866,-2.2321,0;-1,1.7321,0;0,-1.7321,0;-1.5,2.5981,0;-.634,4.0981,0;.2321,2.5981,0;.5,0,0;-1,-.866,0;-1.4821,-3.1651,0;-1.9821,-2.299,0;-2.1651,-2.9821,0;.616,-.799,0;1.116,-1.6651,0;1.299,-.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.116,-1.799,0;-.616,-2.6651,0;-.567,1.9821,0;-1.433,1.4821,0;.25,-2.1651,0;-1.933,2.3481,0;.6651,2.8481,0;

Duplicates ChEBI191241_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191241_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191241_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191241_s0.sdf

Formula	C₁₁H₂₀O₂
MW	184.28
InChIKey	UNJOGCWDIKMFQI-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	7
Unbranched_Chain	4
Chiral_Centers	2
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	2.51
logP	3.0896
PSA	37.3
MR	56.2888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.20762
PM7_Total_Energy_ev	-2212.65019
PM7_Electronic_Energy_ev	-13462.04712
PM7_Dipole_Debye	1.92382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	0.928
PM7_COSMO_Area_square_ang	245.03
PM7_COSMO_Volue_cubic_ang	265.82
PM7_Electron_Affinity_ev	-0.928
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	10.568
PM7_Global_Hardness_ev	5.284
PM7_Global_Softness_ev	0.18925056775170326
PM7_Chemical_Potential_ev	-4.356
PM7_Electronigativity_ev	4.356
PM7_Back_Donation_Energy_ev	-1.321
PM7_Electrophilicity_ev	1.7954897804693415
OPENEYE_Name	(~{E},2~{R},7~{R})-2,7-dimethylnon-5-enoic acid
SMILES	C(=CC(C)CC)CCC(C(=O)O)C
Canonical_SMILES	CC[C@H](/C=C/CC[C@H](C(=O)O)C)C
InChI	1/C11H20O2/c1-4-9(2)7-5-6-8-10(3)11(12)13/h5,7,9-10H,4,6,8H2,1-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H20O2/c1-4-9(2)7-5-6-8-10(3)11(12)13/h5,7,9-10H,4,6,8H2,1-3H3,(H,12,13)/b7-5+/t9-,10-/m1/s1
AuxInfo	1/1/N:4,5,6,8,1,7,2,9,10,11,3,12,13/E:(12,13)/F:4,5,6,8,1,7,2,9,10,11,3,13,12/rA:33cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s4;s7;s2s5s8;s3s6s9;d3;s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;/rC:;-.5,-.866,0;-.634,3.0981,0;-1.7321,-2.7321,0;.866,-1.2321,0;-2,3.4641,0;-.5,.866,0;-.866,-2.2321,0;-1,1.7321,0;0,-1.7321,0;-1.5,2.5981,0;-.634,4.0981,0;.2321,2.5981,0;.5,0,0;-1,-.866,0;-1.4821,-3.1651,0;-1.9821,-2.299,0;-2.1651,-2.9821,0;.616,-.799,0;1.116,-1.6651,0;1.299,-.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.116,-1.799,0;-.616,-2.6651,0;-.567,1.9821,0;-1.433,1.4821,0;.25,-2.1651,0;-1.933,2.3481,0;.6651,2.8481,0;
Duplicates	ChEBI191241_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191241_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191241_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191241_s0.sdf