CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180301 (96175)

Formula C₈H₁₄O₂

MW 142.2

InChIKey RTMMLEZUIUUHHW-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 5

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 1.87

logP 1.9058

PSA 26.3

MR 41.381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.46241

PM7_Total_Energy_ev -1762.5416

PM7_Electronic_Energy_ev -8648.81211

PM7_Dipole_Debye 2.24315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.02

PM7_LUMO_Energy_ev 0.608

PM7_COSMO_Area_square_ang 206.18

PM7_COSMO_Volue_cubic_ang 196.61

PM7_Electron_Affinity_ev -0.608

PM7_Ionization_Energy_ev 10.02

PM7_Energy_Gap_ev 10.628

PM7_Global_Hardness_ev 5.314

PM7_Global_Softness_ev 0.1881821603312006

PM7_Chemical_Potential_ev -4.706

PM7_Electronigativity_ev 4.706

PM7_Back_Donation_Energy_ev -1.3285

PM7_Electrophilicity_ev 2.0837820850583366

OPENEYE_Name [(~{E})-but-2-enyl] butanoate

SMILES C(=CCOC(=O)CCC)C

Canonical_SMILES CCCC(=O)OC/C=C/C

InChI 1/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h3,5H,4,6-7H2,1-2H3

InChI_3D 1S/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+

AuxInfo 1/0/N:4,5,1,8,2,7,6,3,9,10/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;;s1;;s2;s3;s5s7;d3;s3s6;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;1.5,-2.5981,0;-.5,.866,0;3,-5.1962,0;0,-1.7321,0;2,-3.4641,0;2.5,-4.3301,0;2,-1.7321,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;3.433,-4.9462,0;2.567,-5.4462,0;3.25,-5.6292,0;.433,-1.4821,0;-.433,-1.9821,0;2.433,-3.2141,0;1.567,-3.7141,0;2.067,-4.5801,0;2.933,-4.0801,0;

Duplicates ChEBI180301

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180301.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180301.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180301.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	RTMMLEZUIUUHHW-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	5
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	1.87
logP	1.9058
PSA	26.3
MR	41.381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.46241
PM7_Total_Energy_ev	-1762.5416
PM7_Electronic_Energy_ev	-8648.81211
PM7_Dipole_Debye	2.24315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.02
PM7_LUMO_Energy_ev	0.608
PM7_COSMO_Area_square_ang	206.18
PM7_COSMO_Volue_cubic_ang	196.61
PM7_Electron_Affinity_ev	-0.608
PM7_Ionization_Energy_ev	10.02
PM7_Energy_Gap_ev	10.628
PM7_Global_Hardness_ev	5.314
PM7_Global_Softness_ev	0.1881821603312006
PM7_Chemical_Potential_ev	-4.706
PM7_Electronigativity_ev	4.706
PM7_Back_Donation_Energy_ev	-1.3285
PM7_Electrophilicity_ev	2.0837820850583366
OPENEYE_Name	[(~{E})-but-2-enyl] butanoate
SMILES	C(=CCOC(=O)CCC)C
Canonical_SMILES	CCCC(=O)OC/C=C/C
InChI	1/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h3,5H,4,6-7H2,1-2H3
InChI_3D	1S/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+
AuxInfo	1/0/N:4,5,1,8,2,7,6,3,9,10/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;;s1;;s2;s3;s5s7;d3;s3s6;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;1.5,-2.5981,0;-.5,.866,0;3,-5.1962,0;0,-1.7321,0;2,-3.4641,0;2.5,-4.3301,0;2,-1.7321,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;3.433,-4.9462,0;2.567,-5.4462,0;3.25,-5.6292,0;.433,-1.4821,0;-.433,-1.9821,0;2.433,-3.2141,0;1.567,-3.7141,0;2.067,-4.5801,0;2.933,-4.0801,0;
Duplicates	ChEBI180301
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180301.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180301.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180301.sdf