CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179387_s0 (95386)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey SAOSCTYRONNFTC-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 8

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 3.64

logP 3.4577

PSA 37.3

MR 56.7628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.84571

PM7_Total_Energy_ev -2240.46679

PM7_Electronic_Energy_ev -13212.10498

PM7_Dipole_Debye 1.81353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.914

PM7_LUMO_Energy_ev 0.861

PM7_COSMO_Area_square_ang 265.43

PM7_COSMO_Volue_cubic_ang 269.31

PM7_Electron_Affinity_ev -0.861

PM7_Ionization_Energy_ev 10.914

PM7_Energy_Gap_ev 11.775

PM7_Global_Hardness_ev 5.8875

PM7_Global_Softness_ev 0.16985138004246284

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -1.471875

PM7_Electrophilicity_ev 2.1457071974522295

OPENEYE_Name (2~{R})-2-methyldecanoic acid

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

Canonical_SMILES CCCCCCCC[C@H](C(=O)O)C

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

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

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13/E:(12,13)/F:2,3,4,5,6,7,8,9,10,11,1,13,12/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s1s3s10;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:;-7.4282,3.134,0;.366,-1.366,0;-6.5622,2.634,0;-5.6962,2.134,0;-4.8301,1.634,0;-3.9641,1.134,0;-3.0981,.634,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-7.1782,3.567,0;-7.6782,2.701,0;-7.8612,3.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-6.8122,2.201,0;-6.3122,3.067,0;-5.4462,2.567,0;-5.9462,1.701,0;-4.5801,2.067,0;-5.0801,1.201,0;-3.7141,1.567,0;-4.2141,.701,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;

Duplicates ChEBI179387_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179387_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179387_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179387_s0.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	SAOSCTYRONNFTC-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	8
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	3.64
logP	3.4577
PSA	37.3
MR	56.7628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.84571
PM7_Total_Energy_ev	-2240.46679
PM7_Electronic_Energy_ev	-13212.10498
PM7_Dipole_Debye	1.81353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.914
PM7_LUMO_Energy_ev	0.861
PM7_COSMO_Area_square_ang	265.43
PM7_COSMO_Volue_cubic_ang	269.31
PM7_Electron_Affinity_ev	-0.861
PM7_Ionization_Energy_ev	10.914
PM7_Energy_Gap_ev	11.775
PM7_Global_Hardness_ev	5.8875
PM7_Global_Softness_ev	0.16985138004246284
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-1.471875
PM7_Electrophilicity_ev	2.1457071974522295
OPENEYE_Name	(2~{R})-2-methyldecanoic acid
SMILES	C(=O)(C(C)CCCCCCCC)O
Canonical_SMILES	CCCCCCCC[C@H](C(=O)O)C
InChI	1/C11H22O2/c1-3-4-5-6-7-8-9-10(2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H22O2/c1-3-4-5-6-7-8-9-10(2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13/E:(12,13)/F:2,3,4,5,6,7,8,9,10,11,1,13,12/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s1s3s10;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:;-7.4282,3.134,0;.366,-1.366,0;-6.5622,2.634,0;-5.6962,2.134,0;-4.8301,1.634,0;-3.9641,1.134,0;-3.0981,.634,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-7.1782,3.567,0;-7.6782,2.701,0;-7.8612,3.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-6.8122,2.201,0;-6.3122,3.067,0;-5.4462,2.567,0;-5.9462,1.701,0;-4.5801,2.067,0;-5.0801,1.201,0;-3.7141,1.567,0;-4.2141,.701,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI179387_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179387_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179387_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179387_s0.sdf