CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188553 (102856)

Formula C₂₂H₂₂O₄

MW 350.41

InChIKey LUZLBBDAXCGDSP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

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 5.13

logP 3.9373

PSA 52.6

MR 99.869

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.38618

PM7_Total_Energy_ev -4179.86954

PM7_Electronic_Energy_ev -34850.20693

PM7_Dipole_Debye 2.11847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -0.264

PM7_COSMO_Area_square_ang 355.67

PM7_COSMO_Volue_cubic_ang 435.7

PM7_Electron_Affinity_ev 0.264

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 8.987

PM7_Global_Hardness_ev 4.4935

PM7_Global_Softness_ev 0.22254367419606097

PM7_Chemical_Potential_ev -4.7575

PM7_Electronigativity_ev 4.7575

PM7_Back_Donation_Energy_ev -1.123375

PM7_Electrophilicity_ev 2.5185052019583845

OPENEYE_Name 5-benzyl-2,2-dimethyl-5-[(4-vinylphenyl)methyl]-1,3-dioxane-4,6-dione

SMILES c1ccc(cc1)CC2(C(=O)OC(OC2=O)(C)C)Cc3ccc(cc3)C=C

Canonical_SMILES C=Cc1ccc(cc1)CC1(Cc2ccccc2)C(=O)OC(OC1=O)(C)C

InChI 1/C22H22O4/c1-4-16-10-12-18(13-11-16)15-22(14-17-8-6-5-7-9-17)19(23)25-21(2,3)26-20(22)24/h4-13H,1,14-15H2,2-3H3

InChI_3D 1S/C22H22O4/c1-4-16-10-12-18(13-11-16)15-22(14-17-8-6-5-7-9-17)19(23)25-21(2,3)26-20(22)24/h4-13H,1,14-15H2,2-3H3

AuxInfo 1/0/N:15,19,20,16,1,2,3,6,7,4,5,8,9,21,22,10,11,12,13,14,18,17,23,24,25,26/E:(2,3)(6,7)(8,9)(10,11)(12,13)(19,20)(23,24)(25,26)/rA:48nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;;s10d15;s13s14;;s18;s18;s11s17;s12s17;d13;d14;s13s18;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:-1.6199,-4.4763,0;-2.2663,-3.7133,0;-.6349,-4.3037,0;-4.049,1.5908,0;-4.3487,-.1181,0;-1.9243,-2.7681,0;-.2928,-3.3585,0;-3.0589,1.4172,0;-3.3586,-.2917,0;-4.6888,.8223,0;-.9358,-2.5859,0;-2.7087,.475,0;0,1.0051,0;.8674,-.4976,0;-6.3159,.2284,0;-5.6738,.9951,0;;1.7348,1.0051,0;2.3397,2.6472,0;3.4576,.6979,0;-.5955,-1.6456,0;-1.7237,.3023,0;-.8675,1.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;-1.79,-4.9465,0;-2.7585,-3.8017,0;-.3133,-4.6866,0;-4.2211,2.0603,0;-4.6703,-.5009,0;-2.2475,-2.3866,0;.1997,-3.2722,0;-2.739,1.8015,0;-3.1885,-.7619,0;-6.1444,-.2413,0;-6.8084,.3148,0;-5.8452,1.4647,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;3.5454,1.1901,0;3.9499,.6101,0;3.3699,.2057,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;-1.8101,-.1902,0;

Duplicates ChEBI188553

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188553.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188553.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188553.sdf

Formula	C₂₂H₂₂O₄
MW	350.41
InChIKey	LUZLBBDAXCGDSP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
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	5.13
logP	3.9373
PSA	52.6
MR	99.869
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.38618
PM7_Total_Energy_ev	-4179.86954
PM7_Electronic_Energy_ev	-34850.20693
PM7_Dipole_Debye	2.11847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-0.264
PM7_COSMO_Area_square_ang	355.67
PM7_COSMO_Volue_cubic_ang	435.7
PM7_Electron_Affinity_ev	0.264
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	8.987
PM7_Global_Hardness_ev	4.4935
PM7_Global_Softness_ev	0.22254367419606097
PM7_Chemical_Potential_ev	-4.7575
PM7_Electronigativity_ev	4.7575
PM7_Back_Donation_Energy_ev	-1.123375
PM7_Electrophilicity_ev	2.5185052019583845
OPENEYE_Name	5-benzyl-2,2-dimethyl-5-[(4-vinylphenyl)methyl]-1,3-dioxane-4,6-dione
SMILES	c1ccc(cc1)CC2(C(=O)OC(OC2=O)(C)C)Cc3ccc(cc3)C=C
Canonical_SMILES	C=Cc1ccc(cc1)CC1(Cc2ccccc2)C(=O)OC(OC1=O)(C)C
InChI	1/C22H22O4/c1-4-16-10-12-18(13-11-16)15-22(14-17-8-6-5-7-9-17)19(23)25-21(2,3)26-20(22)24/h4-13H,1,14-15H2,2-3H3
InChI_3D	1S/C22H22O4/c1-4-16-10-12-18(13-11-16)15-22(14-17-8-6-5-7-9-17)19(23)25-21(2,3)26-20(22)24/h4-13H,1,14-15H2,2-3H3
AuxInfo	1/0/N:15,19,20,16,1,2,3,6,7,4,5,8,9,21,22,10,11,12,13,14,18,17,23,24,25,26/E:(2,3)(6,7)(8,9)(10,11)(12,13)(19,20)(23,24)(25,26)/rA:48nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;;s10d15;s13s14;;s18;s18;s11s17;s12s17;d13;d14;s13s18;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:-1.6199,-4.4763,0;-2.2663,-3.7133,0;-.6349,-4.3037,0;-4.049,1.5908,0;-4.3487,-.1181,0;-1.9243,-2.7681,0;-.2928,-3.3585,0;-3.0589,1.4172,0;-3.3586,-.2917,0;-4.6888,.8223,0;-.9358,-2.5859,0;-2.7087,.475,0;0,1.0051,0;.8674,-.4976,0;-6.3159,.2284,0;-5.6738,.9951,0;;1.7348,1.0051,0;2.3397,2.6472,0;3.4576,.6979,0;-.5955,-1.6456,0;-1.7237,.3023,0;-.8675,1.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;-1.79,-4.9465,0;-2.7585,-3.8017,0;-.3133,-4.6866,0;-4.2211,2.0603,0;-4.6703,-.5009,0;-2.2475,-2.3866,0;.1997,-3.2722,0;-2.739,1.8015,0;-3.1885,-.7619,0;-6.1444,-.2413,0;-6.8084,.3148,0;-5.8452,1.4647,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;3.5454,1.1901,0;3.9499,.6101,0;3.3699,.2057,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;-1.8101,-.1902,0;
Duplicates	ChEBI188553
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188553.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188553.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188553.sdf