CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179746 (95689)

Formula C₁₂H₂₄O₂

MW 200.32

InChIKey PQCYCHFQWMNQRJ-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 9

Unbranched_Chain 9

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 4.29

logP 3.5461

PSA 26.3

MR 61.083

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.73806

PM7_Total_Energy_ev -2390.12832

PM7_Electronic_Energy_ev -14544.77064

PM7_Dipole_Debye 2.07394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.528

PM7_LUMO_Energy_ev 1.093

PM7_COSMO_Area_square_ang 289.03

PM7_COSMO_Volue_cubic_ang 291.63

PM7_Electron_Affinity_ev -1.093

PM7_Ionization_Energy_ev 10.528

PM7_Energy_Gap_ev 11.621

PM7_Global_Hardness_ev 5.8105

PM7_Global_Softness_ev 0.17210222872386197

PM7_Chemical_Potential_ev -4.7175

PM7_Electronigativity_ev 4.7175

PM7_Back_Donation_Energy_ev -1.452625

PM7_Electrophilicity_ev 1.9150508777213664

OPENEYE_Name octyl 2-methylpropanoate

SMILES C(=O)(C(C)C)OCCCCCCCC

Canonical_SMILES CCCCCCCCOC(=O)C(C)C

InChI 1/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3

InChI_3D 1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,12,1,13,14/E:(2,3)/rA:38nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;s9;s10;s1s3s4;d1;s1s11;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;3.5,7.7942,0;.366,-1.366,0;-1.366,-.366,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;3.067,8.0442,0;3.933,7.5442,0;3.75,8.2272,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;

Duplicates ChEBI179746

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179746.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179746.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179746.sdf

Formula	C₁₂H₂₄O₂
MW	200.32
InChIKey	PQCYCHFQWMNQRJ-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	9
Unbranched_Chain	9
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	4.29
logP	3.5461
PSA	26.3
MR	61.083
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.73806
PM7_Total_Energy_ev	-2390.12832
PM7_Electronic_Energy_ev	-14544.77064
PM7_Dipole_Debye	2.07394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.528
PM7_LUMO_Energy_ev	1.093
PM7_COSMO_Area_square_ang	289.03
PM7_COSMO_Volue_cubic_ang	291.63
PM7_Electron_Affinity_ev	-1.093
PM7_Ionization_Energy_ev	10.528
PM7_Energy_Gap_ev	11.621
PM7_Global_Hardness_ev	5.8105
PM7_Global_Softness_ev	0.17210222872386197
PM7_Chemical_Potential_ev	-4.7175
PM7_Electronigativity_ev	4.7175
PM7_Back_Donation_Energy_ev	-1.452625
PM7_Electrophilicity_ev	1.9150508777213664
OPENEYE_Name	octyl 2-methylpropanoate
SMILES	C(=O)(C(C)C)OCCCCCCCC
Canonical_SMILES	CCCCCCCCOC(=O)C(C)C
InChI	1/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
InChI_3D	1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,12,1,13,14/E:(2,3)/rA:38nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;s9;s10;s1s3s4;d1;s1s11;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;3.5,7.7942,0;.366,-1.366,0;-1.366,-.366,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;3.067,8.0442,0;3.933,7.5442,0;3.75,8.2272,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;
Duplicates	ChEBI179746
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179746.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179746.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179746.sdf