CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179391_s0 (95390)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey GXARNRCIGKRBAP-UHFFFAOYNA-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 4

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.156

PSA 26.3

MR 56.276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.82516

PM7_Total_Energy_ev -2240.1092

PM7_Electronic_Energy_ev -13498.05248

PM7_Dipole_Debye 2.02467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.674

PM7_LUMO_Energy_ev 1.093

PM7_COSMO_Area_square_ang 262.88

PM7_COSMO_Volue_cubic_ang 267.9

PM7_Electron_Affinity_ev -1.093

PM7_Ionization_Energy_ev 10.674

PM7_Energy_Gap_ev 11.767

PM7_Global_Hardness_ev 5.8835

PM7_Global_Softness_ev 0.16996685646298973

PM7_Chemical_Potential_ev -4.7905

PM7_Electronigativity_ev 4.7905

PM7_Back_Donation_Energy_ev -1.470875

PM7_Electrophilicity_ev 1.950275367553327

OPENEYE_Name ethyl (4~{R})-4-methyloctanoate

SMILES C(=O)(CCC(C)CCCC)OCC

Canonical_SMILES CCCC[C@H](CCC(=O)OCC)C

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

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

AuxInfo 1/0/N:2,3,4,6,10,8,9,7,5,11,1,12,13/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s8;s3;s4s7s9;d1;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-3.5,-6.0622,0;-2.5,.866,0;-2.366,-2.0981,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,.866,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.75,-6.4952,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-2.799,-1.8481,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.5,1.366,0;-1.5,.366,0;-1.067,-2.8481,0;

Duplicates ChEBI179391_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179391_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179391_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179391_s0.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	GXARNRCIGKRBAP-UHFFFAOYNA-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	4
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.156
PSA	26.3
MR	56.276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.82516
PM7_Total_Energy_ev	-2240.1092
PM7_Electronic_Energy_ev	-13498.05248
PM7_Dipole_Debye	2.02467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.674
PM7_LUMO_Energy_ev	1.093
PM7_COSMO_Area_square_ang	262.88
PM7_COSMO_Volue_cubic_ang	267.9
PM7_Electron_Affinity_ev	-1.093
PM7_Ionization_Energy_ev	10.674
PM7_Energy_Gap_ev	11.767
PM7_Global_Hardness_ev	5.8835
PM7_Global_Softness_ev	0.16996685646298973
PM7_Chemical_Potential_ev	-4.7905
PM7_Electronigativity_ev	4.7905
PM7_Back_Donation_Energy_ev	-1.470875
PM7_Electrophilicity_ev	1.950275367553327
OPENEYE_Name	ethyl (4~{R})-4-methyloctanoate
SMILES	C(=O)(CCC(C)CCCC)OCC
Canonical_SMILES	CCCC[C@H](CCC(=O)OCC)C
InChI	1/C11H22O2/c1-4-6-7-10(3)8-9-11(12)13-5-2/h10H,4-9H2,1-3H3
InChI_3D	1S/C11H22O2/c1-4-6-7-10(3)8-9-11(12)13-5-2/h10H,4-9H2,1-3H3/t10-/m1/s1
AuxInfo	1/0/N:2,3,4,6,10,8,9,7,5,11,1,12,13/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s8;s3;s4s7s9;d1;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-3.5,-6.0622,0;-2.5,.866,0;-2.366,-2.0981,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,.866,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.75,-6.4952,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-2.799,-1.8481,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.5,1.366,0;-1.5,.366,0;-1.067,-2.8481,0;
Duplicates	ChEBI179391_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179391_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179391_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179391_s0.sdf