CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4892 (2034)

Formula C₇H₁₂O₂

MW 128.17

InChIKey OAPHLAAOJMTMLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 3

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 1.34

logP 1.5157

PSA 26.3

MR 36.574

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.28997

PM7_Total_Energy_ev -1612.68508

PM7_Electronic_Energy_ev -7649.4326

PM7_Dipole_Debye 2.19255

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.002

PM7_LUMO_Energy_ev 0.099

PM7_COSMO_Area_square_ang 180.54

PM7_COSMO_Volue_cubic_ang 172.89

PM7_Electron_Affinity_ev -0.099

PM7_Ionization_Energy_ev 10.002

PM7_Energy_Gap_ev 10.101

PM7_Global_Hardness_ev 5.0505

PM7_Global_Softness_ev 0.198000198000198

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -1.262625

PM7_Electrophilicity_ev 2.4272202999703

OPENEYE_Name ethyl (~{E})-2-methylbut-2-enoate

SMILES C(=C(C(=O)OCC)C)C

Canonical_SMILES CCOC(=O)/C(=C/C)/C

InChI 1/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3

InChI_3D 1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+

AuxInfo 1/0/N:4,6,5,1,7,2,3,8,9/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:w1;s2;s1;s2;;s6;d3;s3s7;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;2,-3.4641,0;1.5,-2.5981,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;1.567,-3.7141,0;2.433,-3.2141,0;2.25,-3.8971,0;1.067,-2.8481,0;1.933,-2.3481,0;

Duplicates ChEBI4892

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4892.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4892.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4892.sdf

Formula	C₇H₁₂O₂
MW	128.17
InChIKey	OAPHLAAOJMTMLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	3
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	1.34
logP	1.5157
PSA	26.3
MR	36.574
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.28997
PM7_Total_Energy_ev	-1612.68508
PM7_Electronic_Energy_ev	-7649.4326
PM7_Dipole_Debye	2.19255
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.002
PM7_LUMO_Energy_ev	0.099
PM7_COSMO_Area_square_ang	180.54
PM7_COSMO_Volue_cubic_ang	172.89
PM7_Electron_Affinity_ev	-0.099
PM7_Ionization_Energy_ev	10.002
PM7_Energy_Gap_ev	10.101
PM7_Global_Hardness_ev	5.0505
PM7_Global_Softness_ev	0.198000198000198
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-1.262625
PM7_Electrophilicity_ev	2.4272202999703
OPENEYE_Name	ethyl (~{E})-2-methylbut-2-enoate
SMILES	C(=C(C(=O)OCC)C)C
Canonical_SMILES	CCOC(=O)/C(=C/C)/C
InChI	1/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3
InChI_3D	1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+
AuxInfo	1/0/N:4,6,5,1,7,2,3,8,9/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:w1;s2;s1;s2;;s6;d3;s3s7;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;2,-3.4641,0;1.5,-2.5981,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;1.567,-3.7141,0;2.433,-3.2141,0;2.25,-3.8971,0;1.067,-2.8481,0;1.933,-2.3481,0;
Duplicates	ChEBI4892
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4892.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4892.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4892.sdf