CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180293 (96168)

Formula C₈H₁₄O₂

MW 142.2

InChIKey AHRIFIYGSJEEKU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 3

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 1.77

logP 1.9058

PSA 26.3

MR 41.381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.13812

PM7_Total_Energy_ev -1762.51729

PM7_Electronic_Energy_ev -8845.181

PM7_Dipole_Debye 2.0969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.101

PM7_LUMO_Energy_ev 0.601

PM7_COSMO_Area_square_ang 204.81

PM7_COSMO_Volue_cubic_ang 199.86

PM7_Electron_Affinity_ev -0.601

PM7_Ionization_Energy_ev 10.101

PM7_Energy_Gap_ev 10.702

PM7_Global_Hardness_ev 5.351

PM7_Global_Softness_ev 0.18688095683049896

PM7_Chemical_Potential_ev -4.75

PM7_Electronigativity_ev 4.75

PM7_Back_Donation_Energy_ev -1.33775

PM7_Electrophilicity_ev 2.1082507942440665

OPENEYE_Name 2-methylallyl butanoate

SMILES C=C(C)COC(=O)CCC

Canonical_SMILES CCCC(=O)OCC(=C)C

InChI 1/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h2,4-6H2,1,3H3

InChI_3D 1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h2,4-6H2,1,3H3

AuxInfo 1/0/N:5,1,4,8,7,6,2,3,9,10/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s2;;s2;s3;s5s7;d3;s3s6;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1,0,0;3.2321,-.866,0;1.5,.866,0;5.8301,.634,0;1.5,-.866,0;4.0981,-.366,0;4.9641,.134,0;3.2321,-1.866,0;2.366,-.366,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;6.0801,.201,0;5.5801,1.067,0;6.2631,.884,0;1.067,-1.116,0;1.75,-1.299,0;4.3481,-.799,0;3.8481,.067,0;4.7141,.567,0;5.2141,-.299,0;

Duplicates ChEBI180293

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180293.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180293.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180293.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	AHRIFIYGSJEEKU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	3
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	1.77
logP	1.9058
PSA	26.3
MR	41.381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.13812
PM7_Total_Energy_ev	-1762.51729
PM7_Electronic_Energy_ev	-8845.181
PM7_Dipole_Debye	2.0969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.101
PM7_LUMO_Energy_ev	0.601
PM7_COSMO_Area_square_ang	204.81
PM7_COSMO_Volue_cubic_ang	199.86
PM7_Electron_Affinity_ev	-0.601
PM7_Ionization_Energy_ev	10.101
PM7_Energy_Gap_ev	10.702
PM7_Global_Hardness_ev	5.351
PM7_Global_Softness_ev	0.18688095683049896
PM7_Chemical_Potential_ev	-4.75
PM7_Electronigativity_ev	4.75
PM7_Back_Donation_Energy_ev	-1.33775
PM7_Electrophilicity_ev	2.1082507942440665
OPENEYE_Name	2-methylallyl butanoate
SMILES	C=C(C)COC(=O)CCC
Canonical_SMILES	CCCC(=O)OCC(=C)C
InChI	1/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h2,4-6H2,1,3H3
InChI_3D	1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h2,4-6H2,1,3H3
AuxInfo	1/0/N:5,1,4,8,7,6,2,3,9,10/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s2;;s2;s3;s5s7;d3;s3s6;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1,0,0;3.2321,-.866,0;1.5,.866,0;5.8301,.634,0;1.5,-.866,0;4.0981,-.366,0;4.9641,.134,0;3.2321,-1.866,0;2.366,-.366,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;6.0801,.201,0;5.5801,1.067,0;6.2631,.884,0;1.067,-1.116,0;1.75,-1.299,0;4.3481,-.799,0;3.8481,.067,0;4.7141,.567,0;5.2141,-.299,0;
Duplicates	ChEBI180293
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180293.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180293.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180293.sdf