CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16079_s0_t1 (5383)

Formula C₁₂H₁₄O₃

MW 206.24

InChIKey AOYUWDDTUZYHPY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.5817

PSA 46.53

MR 57.8258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.56605

PM7_Total_Energy_ev -2548.9404

PM7_Electronic_Energy_ev -14799.27832

PM7_Dipole_Debye 2.77391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev -0.129

PM7_COSMO_Area_square_ang 247.8

PM7_COSMO_Volue_cubic_ang 258.24

PM7_Electron_Affinity_ev 0.129

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 9.401

PM7_Global_Hardness_ev 4.7005

PM7_Global_Softness_ev 0.21274332517817254

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -1.175125

PM7_Electrophilicity_ev 2.481020130837145

OPENEYE_Name benzyl (~{Z})-3-hydroxy-2-methyl-but-2-enoate

SMILES c1ccc(cc1)COC(=O)C(=C(C)O)C

Canonical_SMILES O=C(/C(=C(O)/C)/C)OCc1ccccc1

InChI 1/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3

InChI_3D 1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3/b10-9-

AuxInfo 1/0/N:10,9,1,2,3,4,5,11,12,7,6,8,13,14,15/E:(4,5)(6,7)/rA:29nCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s6;w7s8s10;s7;d8;s8s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;-.866,4.5104,0;.866,5.5104,0;-1.7321,6.0104,0;0,3.0104,0;-.866,5.5104,0;0,7.0104,0;-1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,5.0774,0;1.116,5.9434,0;1.299,5.2604,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-2.1651,6.2604,0;-.5,3.0104,0;.5,3.0104,0;-.433,7.2604,0;

Duplicates ChEBI16079_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16079_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16079_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16079_s0_t1.sdf

Formula	C₁₂H₁₄O₃
MW	206.24
InChIKey	AOYUWDDTUZYHPY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.5817
PSA	46.53
MR	57.8258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.56605
PM7_Total_Energy_ev	-2548.9404
PM7_Electronic_Energy_ev	-14799.27832
PM7_Dipole_Debye	2.77391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	-0.129
PM7_COSMO_Area_square_ang	247.8
PM7_COSMO_Volue_cubic_ang	258.24
PM7_Electron_Affinity_ev	0.129
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	9.401
PM7_Global_Hardness_ev	4.7005
PM7_Global_Softness_ev	0.21274332517817254
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-1.175125
PM7_Electrophilicity_ev	2.481020130837145
OPENEYE_Name	benzyl (~{Z})-3-hydroxy-2-methyl-but-2-enoate
SMILES	c1ccc(cc1)COC(=O)C(=C(C)O)C
Canonical_SMILES	O=C(/C(=C(O)/C)/C)OCc1ccccc1
InChI	1/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3
InChI_3D	1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3/b10-9-
AuxInfo	1/0/N:10,9,1,2,3,4,5,11,12,7,6,8,13,14,15/E:(4,5)(6,7)/rA:29nCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s6;w7s8s10;s7;d8;s8s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;-.866,4.5104,0;.866,5.5104,0;-1.7321,6.0104,0;0,3.0104,0;-.866,5.5104,0;0,7.0104,0;-1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,5.0774,0;1.116,5.9434,0;1.299,5.2604,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-2.1651,6.2604,0;-.5,3.0104,0;.5,3.0104,0;-.433,7.2604,0;
Duplicates	ChEBI16079_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16079_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16079_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16079_s0_t1.sdf