CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179749_s0 (95692)

Formula C₁₂H₂₄O₂

MW 200.32

InChIKey XFPXWDJICXBWRU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 3

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 4.01

logP 3.402

PSA 26.3

MR 61.083

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.86057

PM7_Total_Energy_ev -2390.09365

PM7_Electronic_Energy_ev -15297.35305

PM7_Dipole_Debye 2.19506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.78

PM7_LUMO_Energy_ev 1.047

PM7_COSMO_Area_square_ang 279.47

PM7_COSMO_Volue_cubic_ang 293.23

PM7_Electron_Affinity_ev -1.047

PM7_Ionization_Energy_ev 10.78

PM7_Energy_Gap_ev 11.827

PM7_Global_Hardness_ev 5.9135

PM7_Global_Softness_ev 0.1691045911896508

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -1.478375

PM7_Electrophilicity_ev 2.002436987401708

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

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

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

InChI 1/C12H24O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h10-11H,5-9H2,1-4H3

InChI_3D 1S/C12H24O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h10-11H,5-9H2,1-4H3/t11-/m1/s1

AuxInfo 1/0/N:3,4,5,2,6,7,8,9,10,11,12,1,13,14/E:(1,2)/rA:38cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s6;;s9;s3s4s7;s5s8s9;d1;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.5,-.866,0;-7.5,1.866,0;-8.5,.866,0;-3.5,1.866,0;-5.5,.866,0;-6.5,.866,0;-4.5,.866,0;-2.5,.866,0;-1.5,.866,0;-7.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-7,1.866,0;-8,1.866,0;-7.5,2.366,0;-8.5,.366,0;-9,.866,0;-8.5,1.366,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-5.5,.366,0;-5.5,1.366,0;-6.5,1.366,0;-6.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-7.5,.366,0;-3.5,.366,0;

Duplicates ChEBI179749_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179749_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179749_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179749_s0.sdf

Formula	C₁₂H₂₄O₂
MW	200.32
InChIKey	XFPXWDJICXBWRU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	3
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	4.01
logP	3.402
PSA	26.3
MR	61.083
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.86057
PM7_Total_Energy_ev	-2390.09365
PM7_Electronic_Energy_ev	-15297.35305
PM7_Dipole_Debye	2.19506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.78
PM7_LUMO_Energy_ev	1.047
PM7_COSMO_Area_square_ang	279.47
PM7_COSMO_Volue_cubic_ang	293.23
PM7_Electron_Affinity_ev	-1.047
PM7_Ionization_Energy_ev	10.78
PM7_Energy_Gap_ev	11.827
PM7_Global_Hardness_ev	5.9135
PM7_Global_Softness_ev	0.1691045911896508
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-1.478375
PM7_Electrophilicity_ev	2.002436987401708
OPENEYE_Name	[(3~{R})-3,7-dimethyloctyl] acetate
SMILES	C(=O)(C)OCCC(C)CCCC(C)C
Canonical_SMILES	C[C@@H](CCOC(=O)C)CCCC(C)C
InChI	1/C12H24O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h10-11H,5-9H2,1-4H3
InChI_3D	1S/C12H24O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h10-11H,5-9H2,1-4H3/t11-/m1/s1
AuxInfo	1/0/N:3,4,5,2,6,7,8,9,10,11,12,1,13,14/E:(1,2)/rA:38cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s6;;s9;s3s4s7;s5s8s9;d1;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.5,-.866,0;-7.5,1.866,0;-8.5,.866,0;-3.5,1.866,0;-5.5,.866,0;-6.5,.866,0;-4.5,.866,0;-2.5,.866,0;-1.5,.866,0;-7.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-7,1.866,0;-8,1.866,0;-7.5,2.366,0;-8.5,.366,0;-9,.866,0;-8.5,1.366,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-5.5,.366,0;-5.5,1.366,0;-6.5,1.366,0;-6.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-7.5,.366,0;-3.5,.366,0;
Duplicates	ChEBI179749_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179749_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179749_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179749_s0.sdf