CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179374 (95373)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey VSAJTRPXXNCHGB-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 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 3.47

logP 3.4577

PSA 37.3

MR 56.7628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.00237

PM7_Total_Energy_ev -2240.48329

PM7_Electronic_Energy_ev -12924.84264

PM7_Dipole_Debye 1.93572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.062

PM7_LUMO_Energy_ev 0.806

PM7_COSMO_Area_square_ang 266.42

PM7_COSMO_Volue_cubic_ang 271.29

PM7_Electron_Affinity_ev -0.806

PM7_Ionization_Energy_ev 11.062

PM7_Energy_Gap_ev 11.868

PM7_Global_Hardness_ev 5.934

PM7_Global_Softness_ev 0.16852039096730703

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -1.4835

PM7_Electrophilicity_ev 2.2157384563532188

OPENEYE_Name 9-methyldecanoic acid

SMILES C(=O)(CCCCCCCC(C)C)O

Canonical_SMILES CC(CCCCCCCC(=O)O)C

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

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

AuxInfo 1/1/N:2,3,7,8,6,9,5,10,4,11,1,12,13/E:(1,2)(12,13)/F:2,3,7,8,6,9,5,10,4,11,1,13,12/E:(1,2)/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s2s3s10;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:;-5.6962,2.134,0;-7.0622,1.7679,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-3.5981,-.2321,0;-4.4641,.2679,0;-5.3301,.7679,0;-6.1962,1.2679,0;1,0,0;-.5,.866,0;-5.2631,1.884,0;-6.1292,2.384,0;-5.4462,2.567,0;-6.8122,2.201,0;-7.3122,1.3349,0;-7.4952,2.0179,0;-.067,-1.116,0;-.933,-.616,0;-1.25,-2.1651,0;-.567,-1.9821,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.2141,.701,0;-4.7141,-.1651,0;-5.0801,1.201,0;-5.5801,.3349,0;-6.4462,.8349,0;-.25,1.299,0;

Duplicates ChEBI179374

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179374.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179374.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179374.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	VSAJTRPXXNCHGB-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	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	3.47
logP	3.4577
PSA	37.3
MR	56.7628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.00237
PM7_Total_Energy_ev	-2240.48329
PM7_Electronic_Energy_ev	-12924.84264
PM7_Dipole_Debye	1.93572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.062
PM7_LUMO_Energy_ev	0.806
PM7_COSMO_Area_square_ang	266.42
PM7_COSMO_Volue_cubic_ang	271.29
PM7_Electron_Affinity_ev	-0.806
PM7_Ionization_Energy_ev	11.062
PM7_Energy_Gap_ev	11.868
PM7_Global_Hardness_ev	5.934
PM7_Global_Softness_ev	0.16852039096730703
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-1.4835
PM7_Electrophilicity_ev	2.2157384563532188
OPENEYE_Name	9-methyldecanoic acid
SMILES	C(=O)(CCCCCCCC(C)C)O
Canonical_SMILES	CC(CCCCCCCC(=O)O)C
InChI	1/C11H22O2/c1-10(2)8-6-4-3-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H22O2/c1-10(2)8-6-4-3-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
AuxInfo	1/1/N:2,3,7,8,6,9,5,10,4,11,1,12,13/E:(1,2)(12,13)/F:2,3,7,8,6,9,5,10,4,11,1,13,12/E:(1,2)/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s2s3s10;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:;-5.6962,2.134,0;-7.0622,1.7679,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-3.5981,-.2321,0;-4.4641,.2679,0;-5.3301,.7679,0;-6.1962,1.2679,0;1,0,0;-.5,.866,0;-5.2631,1.884,0;-6.1292,2.384,0;-5.4462,2.567,0;-6.8122,2.201,0;-7.3122,1.3349,0;-7.4952,2.0179,0;-.067,-1.116,0;-.933,-.616,0;-1.25,-2.1651,0;-.567,-1.9821,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.2141,.701,0;-4.7141,-.1651,0;-5.0801,1.201,0;-5.5801,.3349,0;-6.4462,.8349,0;-.25,1.299,0;
Duplicates	ChEBI179374
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179374.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179374.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179374.sdf