CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179399_s0 (95398)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey ZGDHFHMCRRTRAW-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 1

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 3.47

logP 3.4577

PSA 37.3

MR 56.7628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.95665

PM7_Total_Energy_ev -2240.46673

PM7_Electronic_Energy_ev -13224.87313

PM7_Dipole_Debye 1.94884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.019

PM7_LUMO_Energy_ev 0.865

PM7_COSMO_Area_square_ang 263.89

PM7_COSMO_Volue_cubic_ang 269.6

PM7_Electron_Affinity_ev -0.865

PM7_Ionization_Energy_ev 11.019

PM7_Energy_Gap_ev 11.884

PM7_Global_Hardness_ev 5.942

PM7_Global_Softness_ev 0.1682935038707506

PM7_Chemical_Potential_ev -5.077

PM7_Electronigativity_ev 5.077

PM7_Back_Donation_Energy_ev -1.4855

PM7_Electrophilicity_ev 2.1689607034668463

OPENEYE_Name (3~{R})-3-methyldecanoic acid

SMILES C(=O)(CC(C)CCCCCCC)O

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

InChI 1/C11H22O2/c1-3-4-5-6-7-8-10(2)9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H22O2/c1-3-4-5-6-7-8-10(2)9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m1/s1

AuxInfo 1/1/N:2,3,5,6,7,8,9,10,4,11,1,12,13/E:(12,13)/F:2,3,5,6,7,8,9,10,4,11,1,13,12/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s6;s7;s8;s9;s3s4s10;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;-4.5,-7.7942,0;-.134,-2.2321,0;-.5,-.866,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.25,1.299,0;

Duplicates ChEBI179399_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179399_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179399_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179399_s0.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	ZGDHFHMCRRTRAW-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	1
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	3.47
logP	3.4577
PSA	37.3
MR	56.7628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.95665
PM7_Total_Energy_ev	-2240.46673
PM7_Electronic_Energy_ev	-13224.87313
PM7_Dipole_Debye	1.94884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.019
PM7_LUMO_Energy_ev	0.865
PM7_COSMO_Area_square_ang	263.89
PM7_COSMO_Volue_cubic_ang	269.6
PM7_Electron_Affinity_ev	-0.865
PM7_Ionization_Energy_ev	11.019
PM7_Energy_Gap_ev	11.884
PM7_Global_Hardness_ev	5.942
PM7_Global_Softness_ev	0.1682935038707506
PM7_Chemical_Potential_ev	-5.077
PM7_Electronigativity_ev	5.077
PM7_Back_Donation_Energy_ev	-1.4855
PM7_Electrophilicity_ev	2.1689607034668463
OPENEYE_Name	(3~{R})-3-methyldecanoic acid
SMILES	C(=O)(CC(C)CCCCCCC)O
Canonical_SMILES	CCCCCCC[C@H](CC(=O)O)C
InChI	1/C11H22O2/c1-3-4-5-6-7-8-10(2)9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H22O2/c1-3-4-5-6-7-8-10(2)9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m1/s1
AuxInfo	1/1/N:2,3,5,6,7,8,9,10,4,11,1,12,13/E:(12,13)/F:2,3,5,6,7,8,9,10,4,11,1,13,12/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s6;s7;s8;s9;s3s4s10;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;-4.5,-7.7942,0;-.134,-2.2321,0;-.5,-.866,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.25,1.299,0;
Duplicates	ChEBI179399_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179399_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179399_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179399_s0.sdf