CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179375 (95374)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey HXJOYVPESRRCDB-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 6

Chiral_Centers 0

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 -137.0094

PM7_Total_Energy_ev -2240.17744

PM7_Electronic_Energy_ev -13247.42602

PM7_Dipole_Debye 1.95877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.662

PM7_LUMO_Energy_ev 1.099

PM7_COSMO_Area_square_ang 268.84

PM7_COSMO_Volue_cubic_ang 270.22

PM7_Electron_Affinity_ev -1.099

PM7_Ionization_Energy_ev 10.662

PM7_Energy_Gap_ev 11.761

PM7_Global_Hardness_ev 5.8805

PM7_Global_Softness_ev 0.17005356687356518

PM7_Chemical_Potential_ev -4.7815

PM7_Electronigativity_ev 4.7815

PM7_Back_Donation_Energy_ev -1.470125

PM7_Electrophilicity_ev 1.9439454340617295

OPENEYE_Name isobutyl heptanoate

SMILES C(=O)(CCCCCC)OCC(C)C

Canonical_SMILES CCCCCCC(=O)OCC(C)C

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

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

AuxInfo 1/0/N:2,3,4,6,8,9,7,5,10,11,1,12,13/E:(2,3)/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7s8;;s3s4s10;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,-5.1962,0;-2.5,1.866,0;-3.5,.866,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.5,.866,0;-2.5,.866,0;1,0,0;-.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;

Duplicates ChEBI179375

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179375.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179375.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179375.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	HXJOYVPESRRCDB-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	6
Chiral_Centers	0
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	-137.0094
PM7_Total_Energy_ev	-2240.17744
PM7_Electronic_Energy_ev	-13247.42602
PM7_Dipole_Debye	1.95877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.662
PM7_LUMO_Energy_ev	1.099
PM7_COSMO_Area_square_ang	268.84
PM7_COSMO_Volue_cubic_ang	270.22
PM7_Electron_Affinity_ev	-1.099
PM7_Ionization_Energy_ev	10.662
PM7_Energy_Gap_ev	11.761
PM7_Global_Hardness_ev	5.8805
PM7_Global_Softness_ev	0.17005356687356518
PM7_Chemical_Potential_ev	-4.7815
PM7_Electronigativity_ev	4.7815
PM7_Back_Donation_Energy_ev	-1.470125
PM7_Electrophilicity_ev	1.9439454340617295
OPENEYE_Name	isobutyl heptanoate
SMILES	C(=O)(CCCCCC)OCC(C)C
Canonical_SMILES	CCCCCCC(=O)OCC(C)C
InChI	1/C11H22O2/c1-4-5-6-7-8-11(12)13-9-10(2)3/h10H,4-9H2,1-3H3
InChI_3D	1S/C11H22O2/c1-4-5-6-7-8-11(12)13-9-10(2)3/h10H,4-9H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,8,9,7,5,10,11,1,12,13/E:(2,3)/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7s8;;s3s4s10;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,-5.1962,0;-2.5,1.866,0;-3.5,.866,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.5,.866,0;-2.5,.866,0;1,0,0;-.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;
Duplicates	ChEBI179375
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179375.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179375.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179375.sdf