CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179401 (95399)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey PCVAKFVNCSPYNN-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 -145.00325

PM7_Total_Energy_ev -2240.51399

PM7_Electronic_Energy_ev -13237.77808

PM7_Dipole_Debye 1.90093

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.012

PM7_LUMO_Energy_ev 0.811

PM7_COSMO_Area_square_ang 259.65

PM7_COSMO_Volue_cubic_ang 271.75

PM7_Electron_Affinity_ev -0.811

PM7_Ionization_Energy_ev 11.012

PM7_Energy_Gap_ev 11.823

PM7_Global_Hardness_ev 5.9115

PM7_Global_Softness_ev 0.1691618032648228

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -1.477875

PM7_Electrophilicity_ev 2.2003806352025714

OPENEYE_Name 8,8-dimethylnonanoic acid

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

Canonical_SMILES OC(=O)CCCCCCC(C)(C)C

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

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

AuxInfo 1/1/N:2,3,4,7,8,6,9,5,10,1,11,12,13/E:(1,2,3)(12,13)/F:2,3,4,7,8,6,9,5,10,1,11,13,12/E:(1,2,3)/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s2s3s4s10;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:;-4,-6.9282,0;-4.366,-5.5622,0;-2.634,-6.5622,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;1,0,0;-.5,.866,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-3.567,-7.1782,0;-4.616,-5.9952,0;-4.116,-5.1292,0;-4.799,-5.3122,0;-2.884,-6.9952,0;-2.384,-6.1292,0;-2.201,-6.8122,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.25,1.299,0;

Duplicates ChEBI179401

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179401.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179401.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179401.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	PCVAKFVNCSPYNN-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	-145.00325
PM7_Total_Energy_ev	-2240.51399
PM7_Electronic_Energy_ev	-13237.77808
PM7_Dipole_Debye	1.90093
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.012
PM7_LUMO_Energy_ev	0.811
PM7_COSMO_Area_square_ang	259.65
PM7_COSMO_Volue_cubic_ang	271.75
PM7_Electron_Affinity_ev	-0.811
PM7_Ionization_Energy_ev	11.012
PM7_Energy_Gap_ev	11.823
PM7_Global_Hardness_ev	5.9115
PM7_Global_Softness_ev	0.1691618032648228
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-1.477875
PM7_Electrophilicity_ev	2.2003806352025714
OPENEYE_Name	8,8-dimethylnonanoic acid
SMILES	C(=O)(CCCCCCC(C)(C)C)O
Canonical_SMILES	OC(=O)CCCCCCC(C)(C)C
InChI	1/C11H22O2/c1-11(2,3)9-7-5-4-6-8-10(12)13/h4-9H2,1-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H22O2/c1-11(2,3)9-7-5-4-6-8-10(12)13/h4-9H2,1-3H3,(H,12,13)
AuxInfo	1/1/N:2,3,4,7,8,6,9,5,10,1,11,12,13/E:(1,2,3)(12,13)/F:2,3,4,7,8,6,9,5,10,1,11,13,12/E:(1,2,3)/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s2s3s4s10;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:;-4,-6.9282,0;-4.366,-5.5622,0;-2.634,-6.5622,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;1,0,0;-.5,.866,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-3.567,-7.1782,0;-4.616,-5.9952,0;-4.116,-5.1292,0;-4.799,-5.3122,0;-2.884,-6.9952,0;-2.384,-6.1292,0;-2.201,-6.8122,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.25,1.299,0;
Duplicates	ChEBI179401
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179401.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179401.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179401.sdf