CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179397_s0 (95396)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey YEHCRJVIRISVRJ-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 5

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 -142.79963

PM7_Total_Energy_ev -2240.40521

PM7_Electronic_Energy_ev -13372.59226

PM7_Dipole_Debye 1.84654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.96

PM7_LUMO_Energy_ev 0.821

PM7_COSMO_Area_square_ang 260.63

PM7_COSMO_Volue_cubic_ang 271.49

PM7_Electron_Affinity_ev -0.821

PM7_Ionization_Energy_ev 10.96

PM7_Energy_Gap_ev 11.781

PM7_Global_Hardness_ev 5.8905

PM7_Global_Softness_ev 0.16976487564722859

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -1.472625

PM7_Electrophilicity_ev 2.1814642432730666

OPENEYE_Name (7~{R})-7-methyldecanoic acid

SMILES C(=O)(CCCCCC(C)CCC)O

Canonical_SMILES CCC[C@H](CCCCCC(=O)O)C

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

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

AuxInfo 1/1/N:2,3,5,7,8,6,9,10,4,11,1,12,13/E:(12,13)/F:2,3,5,7,8,6,9,10,4,11,1,13,12/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s5;s8;s3s9s10;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:;6.4282,-4.866,0;3.3301,-4.2321,0;-.5,-.866,0;5.5622,-4.366,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;4.6962,-3.866,0;2.9641,-2.866,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;6.1782,-5.299,0;6.6782,-4.433,0;6.8612,-5.116,0;3.7631,-4.4821,0;2.8971,-3.9821,0;3.0801,-4.6651,0;-.933,-.616,0;-.75,-1.299,0;5.8122,-3.933,0;5.3122,-4.799,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;4.9462,-3.433,0;4.4462,-4.299,0;2.7141,-3.299,0;3.2141,-2.433,0;4.0801,-2.933,0;-.25,1.299,0;

Duplicates ChEBI179397_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179397_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179397_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179397_s0.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	YEHCRJVIRISVRJ-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	5
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	-142.79963
PM7_Total_Energy_ev	-2240.40521
PM7_Electronic_Energy_ev	-13372.59226
PM7_Dipole_Debye	1.84654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.96
PM7_LUMO_Energy_ev	0.821
PM7_COSMO_Area_square_ang	260.63
PM7_COSMO_Volue_cubic_ang	271.49
PM7_Electron_Affinity_ev	-0.821
PM7_Ionization_Energy_ev	10.96
PM7_Energy_Gap_ev	11.781
PM7_Global_Hardness_ev	5.8905
PM7_Global_Softness_ev	0.16976487564722859
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-1.472625
PM7_Electrophilicity_ev	2.1814642432730666
OPENEYE_Name	(7~{R})-7-methyldecanoic acid
SMILES	C(=O)(CCCCCC(C)CCC)O
Canonical_SMILES	CCC[C@H](CCCCCC(=O)O)C
InChI	1/C11H22O2/c1-3-7-10(2)8-5-4-6-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H22O2/c1-3-7-10(2)8-5-4-6-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m1/s1
AuxInfo	1/1/N:2,3,5,7,8,6,9,10,4,11,1,12,13/E:(12,13)/F:2,3,5,7,8,6,9,10,4,11,1,13,12/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s5;s8;s3s9s10;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:;6.4282,-4.866,0;3.3301,-4.2321,0;-.5,-.866,0;5.5622,-4.366,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;4.6962,-3.866,0;2.9641,-2.866,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;6.1782,-5.299,0;6.6782,-4.433,0;6.8612,-5.116,0;3.7631,-4.4821,0;2.8971,-3.9821,0;3.0801,-4.6651,0;-.933,-.616,0;-.75,-1.299,0;5.8122,-3.933,0;5.3122,-4.799,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;4.9462,-3.433,0;4.4462,-4.299,0;2.7141,-3.299,0;3.2141,-2.433,0;4.0801,-2.933,0;-.25,1.299,0;
Duplicates	ChEBI179397_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179397_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179397_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179397_s0.sdf