CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179390_s0 (95389)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey AGARWNGUJKCDII-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 3.79

logP 3.6478

PSA 26.3

MR 56.665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.20861

PM7_Total_Energy_ev -2239.80359

PM7_Electronic_Energy_ev -13715.73407

PM7_Dipole_Debye 2.16818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.911

PM7_LUMO_Energy_ev 0.816

PM7_COSMO_Area_square_ang 259.38

PM7_COSMO_Volue_cubic_ang 272.16

PM7_Electron_Affinity_ev -0.816

PM7_Ionization_Energy_ev 10.911

PM7_Energy_Gap_ev 11.727

PM7_Global_Hardness_ev 5.8635

PM7_Global_Softness_ev 0.17054660185895795

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -1.465875

PM7_Electrophilicity_ev 2.172529739063699

OPENEYE_Name [(3~{R})-3,7-dimethyloctyl] formate

SMILES C(=O)OCCC(C)CCCC(C)C

Canonical_SMILES O=COCC[C@@H](CCCC(C)C)C

InChI 1/C11H22O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h9-11H,4-8H2,1-3H3

InChI_3D 1S/C11H22O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h9-11H,4-8H2,1-3H3/t11-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,1,10,11,12,13/E:(1,2)/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s8;s2s3s6;s4s7s8;d1;s1s9;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-6.5,-2.866,0;-5.5,-3.866,0;-3.5,-1.866,0;-5.5,-.866,0;-5.5,-1.866,0;-4.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;-5.5,-2.866,0;-3.5,-.866,0;1,0,0;-.5,-.866,0;-.25,.433,0;-6.5,-3.366,0;-6.5,-2.366,0;-7,-2.866,0;-5,-3.866,0;-6,-3.866,0;-5.5,-4.366,0;-3,-1.866,0;-4,-1.866,0;-3.5,-2.366,0;-5.5,-.366,0;-6,-.866,0;-5,-1.866,0;-6,-1.866,0;-4.5,-.366,0;-4.5,-1.366,0;-2.5,-.366,0;-2.5,-1.366,0;-1.5,-1.366,0;-1.5,-.366,0;-5,-2.866,0;-3.5,-.366,0;

Duplicates ChEBI179390_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179390_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179390_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179390_s0.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	AGARWNGUJKCDII-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	3.79
logP	3.6478
PSA	26.3
MR	56.665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.20861
PM7_Total_Energy_ev	-2239.80359
PM7_Electronic_Energy_ev	-13715.73407
PM7_Dipole_Debye	2.16818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.911
PM7_LUMO_Energy_ev	0.816
PM7_COSMO_Area_square_ang	259.38
PM7_COSMO_Volue_cubic_ang	272.16
PM7_Electron_Affinity_ev	-0.816
PM7_Ionization_Energy_ev	10.911
PM7_Energy_Gap_ev	11.727
PM7_Global_Hardness_ev	5.8635
PM7_Global_Softness_ev	0.17054660185895795
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-1.465875
PM7_Electrophilicity_ev	2.172529739063699
OPENEYE_Name	[(3~{R})-3,7-dimethyloctyl] formate
SMILES	C(=O)OCCC(C)CCCC(C)C
Canonical_SMILES	O=COCC[C@@H](CCCC(C)C)C
InChI	1/C11H22O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h9-11H,4-8H2,1-3H3
InChI_3D	1S/C11H22O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h9-11H,4-8H2,1-3H3/t11-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,1,10,11,12,13/E:(1,2)/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s8;s2s3s6;s4s7s8;d1;s1s9;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-6.5,-2.866,0;-5.5,-3.866,0;-3.5,-1.866,0;-5.5,-.866,0;-5.5,-1.866,0;-4.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;-5.5,-2.866,0;-3.5,-.866,0;1,0,0;-.5,-.866,0;-.25,.433,0;-6.5,-3.366,0;-6.5,-2.366,0;-7,-2.866,0;-5,-3.866,0;-6,-3.866,0;-5.5,-4.366,0;-3,-1.866,0;-4,-1.866,0;-3.5,-2.366,0;-5.5,-.366,0;-6,-.866,0;-5,-1.866,0;-6,-1.866,0;-4.5,-.366,0;-4.5,-1.366,0;-2.5,-.366,0;-2.5,-1.366,0;-1.5,-1.366,0;-1.5,-.366,0;-5,-2.866,0;-3.5,-.366,0;
Duplicates	ChEBI179390_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179390_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179390_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179390_s0.sdf