CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34579 (11082)

Formula C₂₃H₂₄O₄

MW 364.44

InChIKey QUZSUMLPWDHKCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.75

logP 4.9755

PSA 52.6

MR 106.67

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.69708

PM7_Total_Energy_ev -4329.18978

PM7_Electronic_Energy_ev -33908.92243

PM7_Dipole_Debye 0.54188

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 409.35

PM7_COSMO_Volue_cubic_ang 463.54

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 9.018

PM7_Global_Hardness_ev 4.509

PM7_Global_Softness_ev 0.22177866489243736

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -1.12725

PM7_Electrophilicity_ev 2.4620696385007763

OPENEYE_Name [4-[1-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethyl]phenyl] 2-methylprop-2-enoate

SMILES c1cc(ccc1C(c2ccc(cc2)OC(=O)C(=C)C)(C)C)OC(=O)C(=C)C

Canonical_SMILES O=C(C(=C)C)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)C(=C)C)(C)C

InChI 1/C23H24O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h7-14H,1,3H2,2,4-6H3

InChI_3D 1S/C23H24O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h7-14H,1,3H2,2,4-6H3

AuxInfo 1/0/N:13,19,14,20,21,22,1,2,3,4,5,6,7,8,15,16,9,10,11,12,17,18,23,24,25,26,27/E:(1,3)(2,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;d13;d14;s15;s16;s15;s16;;;s9s10s21s22;d17;d18;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-2.4975,0;-.8675,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,5.0104,0;0,-7.0104,0;-.866,4.5104,0;.866,-6.5104,0;-.866,3.5104,0;.866,-5.5104,0;-1.7321,5.0104,0;1.7321,-7.0104,0;1,-1,0;-1,-1,0;0,-1,0;-1.7321,3.0104,0;1.7321,-5.0104,0;0,3.0104,0;0,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;0,5.5104,0;.433,4.7604,0;0,-7.5104,0;-.433,-6.7604,0;-1.9821,4.5774,0;-2.1651,5.2604,0;-1.4821,5.4434,0;1.9821,-6.5774,0;1.4821,-7.4434,0;2.1651,-7.2604,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;

Duplicates ChEBI34579

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34579.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34579.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34579.sdf

Formula	C₂₃H₂₄O₄
MW	364.44
InChIKey	QUZSUMLPWDHKCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.75
logP	4.9755
PSA	52.6
MR	106.67
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.69708
PM7_Total_Energy_ev	-4329.18978
PM7_Electronic_Energy_ev	-33908.92243
PM7_Dipole_Debye	0.54188
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	409.35
PM7_COSMO_Volue_cubic_ang	463.54
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	9.018
PM7_Global_Hardness_ev	4.509
PM7_Global_Softness_ev	0.22177866489243736
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-1.12725
PM7_Electrophilicity_ev	2.4620696385007763
OPENEYE_Name	[4-[1-methyl-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethyl]phenyl] 2-methylprop-2-enoate
SMILES	c1cc(ccc1C(c2ccc(cc2)OC(=O)C(=C)C)(C)C)OC(=O)C(=C)C
Canonical_SMILES	O=C(C(=C)C)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)C(=C)C)(C)C
InChI	1/C23H24O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h7-14H,1,3H2,2,4-6H3
InChI_3D	1S/C23H24O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h7-14H,1,3H2,2,4-6H3
AuxInfo	1/0/N:13,19,14,20,21,22,1,2,3,4,5,6,7,8,15,16,9,10,11,12,17,18,23,24,25,26,27/E:(1,3)(2,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;d13;d14;s15;s16;s15;s16;;;s9s10s21s22;d17;d18;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-2.4975,0;-.8675,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,5.0104,0;0,-7.0104,0;-.866,4.5104,0;.866,-6.5104,0;-.866,3.5104,0;.866,-5.5104,0;-1.7321,5.0104,0;1.7321,-7.0104,0;1,-1,0;-1,-1,0;0,-1,0;-1.7321,3.0104,0;1.7321,-5.0104,0;0,3.0104,0;0,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;0,5.5104,0;.433,4.7604,0;0,-7.5104,0;-.433,-6.7604,0;-1.9821,4.5774,0;-2.1651,5.2604,0;-1.4821,5.4434,0;1.9821,-6.5774,0;1.4821,-7.4434,0;2.1651,-7.2604,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;
Duplicates	ChEBI34579
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34579.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34579.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34579.sdf