CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5352 (2260)

Formula C₂₁H₂₄O₅

MW 356.42

InChIKey FWDXZNKYDTXGOT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.8057

PSA 75.99

MR 101.493

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.1841

PM7_Total_Energy_ev -4378.56074

PM7_Electronic_Energy_ev -37034.36005

PM7_Dipole_Debye 4.40313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 334.85

PM7_COSMO_Volue_cubic_ang 455.94

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -4.2585

PM7_Electronigativity_ev 4.2585

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 2.158136647625848

OPENEYE_Name (~{E})-1,7-bis(4-hydroxy-3-methoxy-phenyl)hept-4-en-3-one

SMILES c1cc(c(cc1CCC=CC(=O)CCc2ccc(c(c2)OC)O)OC)O

Canonical_SMILES COc1cc(CC/C=C/C(=O)CCc2ccc(c(c2)OC)O)ccc1O

InChI 1/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3

InChI_3D 1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+

AuxInfo 1/0/N:16,17,20,14,18,13,19,1,2,21,3,4,5,6,7,8,15,9,10,11,12,22,23,24,25,26/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;w13;s13;;;s7;s8;s14s18;s15s19;d15;s9;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:;5.1875,-6.01,0;-.8675,.4975,0;5.1904,-7.0101,0;.8675,1.5027,0;3.4524,-6.0101,0;.8675,.4975,0;4.3229,-5.5075,0;-.8675,1.5027,0;4.3199,-7.5127,0;0,2.0104,0;3.4464,-7.0152,0;3.4619,-2.0063,0;3.4634,-1.0063,0;4.3272,-2.5075,0;.866,3.5104,0;2.5804,-8.5152,0;1.7328,-.0038,0;4.3243,-4.5075,0;2.5981,-.505,0;4.3258,-3.5075,0;5.194,-2.0088,0;-1.735,2.0001,0;4.3228,-8.5127,0;0,3.0104,0;2.5804,-7.5152,0;0,-.5,0;5.6205,-5.76,0;-1.3001,.2469,0;5.6238,-7.2594,0;1.3012,1.7514,0;3.0201,-5.7588,0;3.0286,-2.2556,0;3.8968,-.7569,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.0804,-8.5152,0;2.0804,-8.5152,0;2.5804,-9.0152,0;1.9834,.4289,0;1.4822,-.4364,0;3.8243,-4.5068,0;4.8243,-4.5082,0;2.3475,-.9377,0;2.8487,-.0724,0;4.8258,-3.5082,0;3.8258,-3.5068,0;-2.1673,1.7489,0;4.7566,-8.7614,0;

Duplicates ChEBI5352

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5352.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5352.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5352.sdf

Formula	C₂₁H₂₄O₅
MW	356.42
InChIKey	FWDXZNKYDTXGOT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.8057
PSA	75.99
MR	101.493
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.1841
PM7_Total_Energy_ev	-4378.56074
PM7_Electronic_Energy_ev	-37034.36005
PM7_Dipole_Debye	4.40313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	334.85
PM7_COSMO_Volue_cubic_ang	455.94
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-4.2585
PM7_Electronigativity_ev	4.2585
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	2.158136647625848
OPENEYE_Name	(~{E})-1,7-bis(4-hydroxy-3-methoxy-phenyl)hept-4-en-3-one
SMILES	c1cc(c(cc1CCC=CC(=O)CCc2ccc(c(c2)OC)O)OC)O
Canonical_SMILES	COc1cc(CC/C=C/C(=O)CCc2ccc(c(c2)OC)O)ccc1O
InChI	1/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3
InChI_3D	1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+
AuxInfo	1/0/N:16,17,20,14,18,13,19,1,2,21,3,4,5,6,7,8,15,9,10,11,12,22,23,24,25,26/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;w13;s13;;;s7;s8;s14s18;s15s19;d15;s9;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:;5.1875,-6.01,0;-.8675,.4975,0;5.1904,-7.0101,0;.8675,1.5027,0;3.4524,-6.0101,0;.8675,.4975,0;4.3229,-5.5075,0;-.8675,1.5027,0;4.3199,-7.5127,0;0,2.0104,0;3.4464,-7.0152,0;3.4619,-2.0063,0;3.4634,-1.0063,0;4.3272,-2.5075,0;.866,3.5104,0;2.5804,-8.5152,0;1.7328,-.0038,0;4.3243,-4.5075,0;2.5981,-.505,0;4.3258,-3.5075,0;5.194,-2.0088,0;-1.735,2.0001,0;4.3228,-8.5127,0;0,3.0104,0;2.5804,-7.5152,0;0,-.5,0;5.6205,-5.76,0;-1.3001,.2469,0;5.6238,-7.2594,0;1.3012,1.7514,0;3.0201,-5.7588,0;3.0286,-2.2556,0;3.8968,-.7569,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.0804,-8.5152,0;2.0804,-8.5152,0;2.5804,-9.0152,0;1.9834,.4289,0;1.4822,-.4364,0;3.8243,-4.5068,0;4.8243,-4.5082,0;2.3475,-.9377,0;2.8487,-.0724,0;4.8258,-3.5082,0;3.8258,-3.5068,0;-2.1673,1.7489,0;4.7566,-8.7614,0;
Duplicates	ChEBI5352
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5352.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5352.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5352.sdf