CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179751_s0 (95694)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey GTKUPJHQSAPWLL-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 5

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 3.91

logP 3.2985

PSA 26.3

MR 56.276

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.01145

PM7_Total_Energy_ev -2240.28926

PM7_Electronic_Energy_ev -13641.91102

PM7_Dipole_Debye 2.05239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.614

PM7_LUMO_Energy_ev 1.146

PM7_COSMO_Area_square_ang 265.51

PM7_COSMO_Volue_cubic_ang 271.1

PM7_Electron_Affinity_ev -1.146

PM7_Ionization_Energy_ev 10.614

PM7_Energy_Gap_ev 11.76

PM7_Global_Hardness_ev 5.88

PM7_Global_Softness_ev 0.17006802721088435

PM7_Chemical_Potential_ev -4.734

PM7_Electronigativity_ev 4.734

PM7_Back_Donation_Energy_ev -1.47

PM7_Electrophilicity_ev 1.905676530612245

OPENEYE_Name [(1~{R})-1-methylhexyl] butanoate

SMILES C(=O)(CCC)OC(C)CCCCC

Canonical_SMILES CCCCC[C@H](OC(=O)CCC)C

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

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

AuxInfo 1/0/N:3,2,4,7,6,8,9,5,10,11,1,12,13/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s7;s8;s9;s4s10;d1;s1s11;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-1.5,-2.5981,0;-4.3301,4.2321,0;.866,1.2321,0;-.5,-.866,0;-1,-1.7321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-1.7321,2.7321,0;-.866,2.2321,0;0,1.7321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-4.0801,4.6651,0;-4.5801,3.799,0;-4.7631,4.4821,0;1.116,1.6651,0;.616,.799,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;.25,2.1651,0;

Duplicates ChEBI179751_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179751_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179751_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179751_s0.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	GTKUPJHQSAPWLL-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	5
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	3.91
logP	3.2985
PSA	26.3
MR	56.276
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.01145
PM7_Total_Energy_ev	-2240.28926
PM7_Electronic_Energy_ev	-13641.91102
PM7_Dipole_Debye	2.05239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.614
PM7_LUMO_Energy_ev	1.146
PM7_COSMO_Area_square_ang	265.51
PM7_COSMO_Volue_cubic_ang	271.1
PM7_Electron_Affinity_ev	-1.146
PM7_Ionization_Energy_ev	10.614
PM7_Energy_Gap_ev	11.76
PM7_Global_Hardness_ev	5.88
PM7_Global_Softness_ev	0.17006802721088435
PM7_Chemical_Potential_ev	-4.734
PM7_Electronigativity_ev	4.734
PM7_Back_Donation_Energy_ev	-1.47
PM7_Electrophilicity_ev	1.905676530612245
OPENEYE_Name	[(1~{R})-1-methylhexyl] butanoate
SMILES	C(=O)(CCC)OC(C)CCCCC
Canonical_SMILES	CCCCC[C@H](OC(=O)CCC)C
InChI	1/C11H22O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h10H,4-9H2,1-3H3
InChI_3D	1S/C11H22O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h10H,4-9H2,1-3H3/t10-/m1/s1
AuxInfo	1/0/N:3,2,4,7,6,8,9,5,10,11,1,12,13/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s7;s8;s9;s4s10;d1;s1s11;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-1.5,-2.5981,0;-4.3301,4.2321,0;.866,1.2321,0;-.5,-.866,0;-1,-1.7321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-1.7321,2.7321,0;-.866,2.2321,0;0,1.7321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-4.0801,4.6651,0;-4.5801,3.799,0;-4.7631,4.4821,0;1.116,1.6651,0;.616,.799,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;.25,2.1651,0;
Duplicates	ChEBI179751_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179751_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179751_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179751_s0.sdf