CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180322 (96192)

Formula C₈H₁₄O₂

MW 142.2

InChIKey SOGAXMICEFXMKE-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 2.18

logP 1.9058

PSA 26.3

MR 41.381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.77786

PM7_Total_Energy_ev -1762.45689

PM7_Electronic_Energy_ev -8840.21547

PM7_Dipole_Debye 2.29596

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.504

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 203.19

PM7_COSMO_Volue_cubic_ang 200.98

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 10.504

PM7_Energy_Gap_ev 10.438

PM7_Global_Hardness_ev 5.219

PM7_Global_Softness_ev 0.19160758766047137

PM7_Chemical_Potential_ev -5.285

PM7_Electronigativity_ev 5.285

PM7_Back_Donation_Energy_ev -1.30475

PM7_Electrophilicity_ev 2.6759173213259246

OPENEYE_Name butyl 2-methylprop-2-enoate

SMILES C=C(C(=O)OCCCC)C

Canonical_SMILES CCCCOC(=O)C(=C)C

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

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

AuxInfo 1/0/N:5,1,4,6,7,8,2,3,9,10/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s2;s2;;s5;s6;s7;d3;s3s8;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;-3,1.7321,0;-2,1.7321,0;-1,1.7321,0;0,1.7321,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-3,1.2321,0;-3,2.2321,0;-3.5,1.7321,0;-2,2.2321,0;-2,1.2321,0;-1,1.2321,0;-1,2.2321,0;0,1.2321,0;0,2.2321,0;

Duplicates ChEBI180322

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180322.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180322.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180322.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	SOGAXMICEFXMKE-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	2.18
logP	1.9058
PSA	26.3
MR	41.381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.77786
PM7_Total_Energy_ev	-1762.45689
PM7_Electronic_Energy_ev	-8840.21547
PM7_Dipole_Debye	2.29596
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.504
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	203.19
PM7_COSMO_Volue_cubic_ang	200.98
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	10.504
PM7_Energy_Gap_ev	10.438
PM7_Global_Hardness_ev	5.219
PM7_Global_Softness_ev	0.19160758766047137
PM7_Chemical_Potential_ev	-5.285
PM7_Electronigativity_ev	5.285
PM7_Back_Donation_Energy_ev	-1.30475
PM7_Electrophilicity_ev	2.6759173213259246
OPENEYE_Name	butyl 2-methylprop-2-enoate
SMILES	C=C(C(=O)OCCCC)C
Canonical_SMILES	CCCCOC(=O)C(=C)C
InChI	1/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3
InChI_3D	1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3
AuxInfo	1/0/N:5,1,4,6,7,8,2,3,9,10/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s2;s2;;s5;s6;s7;d3;s3s8;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;-3,1.7321,0;-2,1.7321,0;-1,1.7321,0;0,1.7321,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-3,1.2321,0;-3,2.2321,0;-3.5,1.7321,0;-2,2.2321,0;-2,1.2321,0;-1,1.2321,0;-1,2.2321,0;0,1.2321,0;0,2.2321,0;
Duplicates	ChEBI180322
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180322.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180322.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180322.sdf