CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9594 (4379)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey QJXVZKLQKPUDPW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

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 2.462

PSA 26.3

MR 50.521

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.91481

PM7_Total_Energy_ev -2034.9223

PM7_Electronic_Energy_ev -11273.01982

PM7_Dipole_Debye 2.37221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev 0.107

PM7_COSMO_Area_square_ang 230.87

PM7_COSMO_Volue_cubic_ang 233.67

PM7_Electron_Affinity_ev -0.107

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 9.679

PM7_Global_Hardness_ev 4.8395

PM7_Global_Softness_ev 0.20663291662361813

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -1.209875

PM7_Electrophilicity_ev 2.313932870131212

OPENEYE_Name [(~{E})-2-methylbut-2-enyl] (~{E})-2-methylbut-2-enoate

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

Canonical_SMILES C/C=C(/COC(=O)/C(=C/C)/C)C

InChI 1/C10H16O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5-6H,7H2,1-4H3

InChI_3D 1S/C10H16O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5-6H,7H2,1-4H3/b8-5+,9-6+

AuxInfo 1/0/N:7,6,9,8,2,1,10,4,3,5,11,12/rA:28nCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;w1;w2;s3;s1;s2;s3;s4;s4;d5;s5s10;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;3.2321,-2.5981,0;-.5,-.866,0;2.366,-2.0981,0;0,-1.7321,0;-.5,.866,0;3.232,-3.5981,0;-1.5,-.866,0;2.366,-1.0981,0;1.5,-2.5981,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;3.6651,-2.3481,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;3.732,-3.5981,0;2.732,-3.5981,0;3.232,-4.0981,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;2.866,-1.0981,0;1.866,-1.0981,0;2.366,-.5981,0;1.75,-3.0311,0;1.067,-2.8481,0;

Duplicates ChEBI9594

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9594.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9594.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9594.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	QJXVZKLQKPUDPW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
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	2.462
PSA	26.3
MR	50.521
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.91481
PM7_Total_Energy_ev	-2034.9223
PM7_Electronic_Energy_ev	-11273.01982
PM7_Dipole_Debye	2.37221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	0.107
PM7_COSMO_Area_square_ang	230.87
PM7_COSMO_Volue_cubic_ang	233.67
PM7_Electron_Affinity_ev	-0.107
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	9.679
PM7_Global_Hardness_ev	4.8395
PM7_Global_Softness_ev	0.20663291662361813
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-1.209875
PM7_Electrophilicity_ev	2.313932870131212
OPENEYE_Name	[(~{E})-2-methylbut-2-enyl] (~{E})-2-methylbut-2-enoate
SMILES	C(=C(C(=O)OCC(=CC)C)C)C
Canonical_SMILES	C/C=C(/COC(=O)/C(=C/C)/C)C
InChI	1/C10H16O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5-6H,7H2,1-4H3
InChI_3D	1S/C10H16O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5-6H,7H2,1-4H3/b8-5+,9-6+
AuxInfo	1/0/N:7,6,9,8,2,1,10,4,3,5,11,12/rA:28nCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;w1;w2;s3;s1;s2;s3;s4;s4;d5;s5s10;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;3.2321,-2.5981,0;-.5,-.866,0;2.366,-2.0981,0;0,-1.7321,0;-.5,.866,0;3.232,-3.5981,0;-1.5,-.866,0;2.366,-1.0981,0;1.5,-2.5981,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;3.6651,-2.3481,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;3.732,-3.5981,0;2.732,-3.5981,0;3.232,-4.0981,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;2.866,-1.0981,0;1.866,-1.0981,0;2.366,-.5981,0;1.75,-3.0311,0;1.067,-2.8481,0;
Duplicates	ChEBI9594
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9594.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9594.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9594.sdf