CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179377_s0 (95376)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey WGKCPRZDCLXOIQ-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 6

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 -142.62651

PM7_Total_Energy_ev -2240.40583

PM7_Electronic_Energy_ev -13215.90541

PM7_Dipole_Debye 1.91745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.945

PM7_LUMO_Energy_ev 0.815

PM7_COSMO_Area_square_ang 260.96

PM7_COSMO_Volue_cubic_ang 271.42

PM7_Electron_Affinity_ev -0.815

PM7_Ionization_Energy_ev 10.945

PM7_Energy_Gap_ev 11.76

PM7_Global_Hardness_ev 5.88

PM7_Global_Softness_ev 0.17006802721088435

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -1.47

PM7_Electrophilicity_ev 2.181481717687075

OPENEYE_Name (8~{R})-8-methyldecanoic acid

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

Canonical_SMILES CC[C@H](CCCCCCC(=O)O)C

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

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

AuxInfo 1/1/N:2,3,5,8,7,9,6,10,4,11,1,12,13/E:(12,13)/F:2,3,5,8,7,9,6,10,4,11,1,13,12/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s3s5s10;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:;4.2321,3.3301,0;4.0981,1.0981,0;-.5,-.866,0;3.7321,2.4641,0;.366,-1.366,0;1.2321,-1.866,0;1.7321,-1,0;2.2321,-.134,0;2.7321,.7321,0;3.2321,1.5981,0;1,0,0;-.5,.866,0;3.799,3.5801,0;4.6651,3.0801,0;4.4821,3.7631,0;4.3481,1.5311,0;3.8481,.6651,0;4.5311,.8481,0;-.933,-.616,0;-.75,-1.299,0;3.299,2.7141,0;4.1651,2.2141,0;.116,-1.799,0;.616,-.933,0;1.6651,-2.116,0;.9821,-2.299,0;2.1651,-1.25,0;1.299,-.75,0;2.6651,-.384,0;1.799,.116,0;3.1651,.4821,0;2.299,.9821,0;2.799,1.8481,0;-.25,1.299,0;

Duplicates ChEBI179377_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179377_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179377_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179377_s0.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	WGKCPRZDCLXOIQ-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	6
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	-142.62651
PM7_Total_Energy_ev	-2240.40583
PM7_Electronic_Energy_ev	-13215.90541
PM7_Dipole_Debye	1.91745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.945
PM7_LUMO_Energy_ev	0.815
PM7_COSMO_Area_square_ang	260.96
PM7_COSMO_Volue_cubic_ang	271.42
PM7_Electron_Affinity_ev	-0.815
PM7_Ionization_Energy_ev	10.945
PM7_Energy_Gap_ev	11.76
PM7_Global_Hardness_ev	5.88
PM7_Global_Softness_ev	0.17006802721088435
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-1.47
PM7_Electrophilicity_ev	2.181481717687075
OPENEYE_Name	(8~{R})-8-methyldecanoic acid
SMILES	C(=O)(CCCCCCC(C)CC)O
Canonical_SMILES	CC[C@H](CCCCCCC(=O)O)C
InChI	1/C11H22O2/c1-3-10(2)8-6-4-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H22O2/c1-3-10(2)8-6-4-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m1/s1
AuxInfo	1/1/N:2,3,5,8,7,9,6,10,4,11,1,12,13/E:(12,13)/F:2,3,5,8,7,9,6,10,4,11,1,13,12/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s3s5s10;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:;4.2321,3.3301,0;4.0981,1.0981,0;-.5,-.866,0;3.7321,2.4641,0;.366,-1.366,0;1.2321,-1.866,0;1.7321,-1,0;2.2321,-.134,0;2.7321,.7321,0;3.2321,1.5981,0;1,0,0;-.5,.866,0;3.799,3.5801,0;4.6651,3.0801,0;4.4821,3.7631,0;4.3481,1.5311,0;3.8481,.6651,0;4.5311,.8481,0;-.933,-.616,0;-.75,-1.299,0;3.299,2.7141,0;4.1651,2.2141,0;.116,-1.799,0;.616,-.933,0;1.6651,-2.116,0;.9821,-2.299,0;2.1651,-1.25,0;1.299,-.75,0;2.6651,-.384,0;1.799,.116,0;3.1651,.4821,0;2.299,.9821,0;2.799,1.8481,0;-.25,1.299,0;
Duplicates	ChEBI179377_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179377_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179377_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179377_s0.sdf