CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179394 (95393)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey YTISNWDNLZEHQA-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 8

Unbranched_Chain 6

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 3.54

logP 3.4577

PSA 37.3

MR 56.5028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.86034

PM7_Total_Energy_ev -2240.43132

PM7_Electronic_Energy_ev -13959.78527

PM7_Dipole_Debye 1.93338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.904

PM7_LUMO_Energy_ev 0.869

PM7_COSMO_Area_square_ang 251.13

PM7_COSMO_Volue_cubic_ang 271.56

PM7_Electron_Affinity_ev -0.869

PM7_Ionization_Energy_ev 10.904

PM7_Energy_Gap_ev 11.773

PM7_Global_Hardness_ev 5.8865

PM7_Global_Softness_ev 0.16988023443472353

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -1.471625

PM7_Electrophilicity_ev 2.1383934638579802

OPENEYE_Name 3,3-dimethylnonanoic acid

SMILES C(=O)(CC(C)(C)CCCCCC)O

Canonical_SMILES CCCCCCC(CC(=O)O)(C)C

InChI 1/C11H22O2/c1-4-5-6-7-8-11(2,3)9-10(12)13/h4-9H2,1-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H22O2/c1-4-5-6-7-8-11(2,3)9-10(12)13/h4-9H2,1-3H3,(H,12,13)

AuxInfo 1/1/N:2,3,4,6,7,8,9,10,5,1,11,12,13/E:(2,3)(12,13)/F:2,3,4,6,7,8,9,10,5,1,11,13,12/E:(2,3)/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;s8;s9;s3s4s5s10;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-6.1962,1.2679,0;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-5.3301,.7679,0;-4.4641,.2679,0;-3.5981,-.2321,0;-2.7321,-.7321,0;-1.866,-1.2321,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-6.4462,.8349,0;-5.9462,1.701,0;-6.6292,1.5179,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-5.0801,1.201,0;-5.5801,.3349,0;-4.2141,.701,0;-4.7141,-.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-1.616,-.799,0;-2.116,-1.6651,0;-.25,1.299,0;

Duplicates ChEBI179394

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179394.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179394.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179394.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	YTISNWDNLZEHQA-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	8
Unbranched_Chain	6
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	3.54
logP	3.4577
PSA	37.3
MR	56.5028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.86034
PM7_Total_Energy_ev	-2240.43132
PM7_Electronic_Energy_ev	-13959.78527
PM7_Dipole_Debye	1.93338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.904
PM7_LUMO_Energy_ev	0.869
PM7_COSMO_Area_square_ang	251.13
PM7_COSMO_Volue_cubic_ang	271.56
PM7_Electron_Affinity_ev	-0.869
PM7_Ionization_Energy_ev	10.904
PM7_Energy_Gap_ev	11.773
PM7_Global_Hardness_ev	5.8865
PM7_Global_Softness_ev	0.16988023443472353
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-1.471625
PM7_Electrophilicity_ev	2.1383934638579802
OPENEYE_Name	3,3-dimethylnonanoic acid
SMILES	C(=O)(CC(C)(C)CCCCCC)O
Canonical_SMILES	CCCCCCC(CC(=O)O)(C)C
InChI	1/C11H22O2/c1-4-5-6-7-8-11(2,3)9-10(12)13/h4-9H2,1-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H22O2/c1-4-5-6-7-8-11(2,3)9-10(12)13/h4-9H2,1-3H3,(H,12,13)
AuxInfo	1/1/N:2,3,4,6,7,8,9,10,5,1,11,12,13/E:(2,3)(12,13)/F:2,3,4,6,7,8,9,10,5,1,11,13,12/E:(2,3)/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;s8;s9;s3s4s5s10;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-6.1962,1.2679,0;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-5.3301,.7679,0;-4.4641,.2679,0;-3.5981,-.2321,0;-2.7321,-.7321,0;-1.866,-1.2321,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-6.4462,.8349,0;-5.9462,1.701,0;-6.6292,1.5179,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-5.0801,1.201,0;-5.5801,.3349,0;-4.2141,.701,0;-4.7141,-.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-1.616,-.799,0;-2.116,-1.6651,0;-.25,1.299,0;
Duplicates	ChEBI179394
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179394.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179394.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179394.sdf