CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187510 (2529433)

Formula C₂₂H₂₂O₅

MW 366.41

InChIKey SEHZGAVHRKMPDA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 4.2699

PSA 64.99

MR 106.598

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.88756

PM7_Total_Energy_ev -4472.93445

PM7_Electronic_Energy_ev -31246.61615

PM7_Dipole_Debye 5.77157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 421.96

PM7_COSMO_Volue_cubic_ang 448.04

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 2.982337784785687

OPENEYE_Name (1~{E},4~{E},6~{E})-7-(2,4-dimethoxyphenyl)-1-(3-hydroxy-4-methoxy-phenyl)hepta-1,4,6-trien-3-one

SMILES c1cc(c(cc1C=CC(=O)C=CC=Cc2ccc(cc2OC)OC)O)OC

Canonical_SMILES COc1ccc(c(c1)OC)/C=C/C=C/C(=O)/C=C/c1ccc(c(c1)O)OC

InChI 1/C22H22O5/c1-25-19-12-10-17(22(15-19)27-3)6-4-5-7-18(23)11-8-16-9-13-21(26-2)20(24)14-16/h4-15,24H,1-3H3

InChI_3D 1S/C22H22O5/c1-25-19-12-10-17(22(15-19)27-3)6-4-5-7-18(23)11-8-16-9-13-21(26-2)20(24)14-16/h4-15,24H,1-3H3/b6-4+,7-5+,11-8+

AuxInfo 1/0/N:20,21,22,16,17,14,18,13,1,2,15,4,3,5,6,7,8,19,9,11,10,12,23,24,25,26,27/rA:49nCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s4d6;s3;s5d10;s6d8;s7;s8;w13;w14;s16;w17;s15s18;;;;d19;s11;s9s20;s10s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:;3.4502,-6.0063,0;-.8675,.4975,0;3.4487,-7.0063,0;.8675,1.5027,0;5.1838,-7.0139,0;.8675,.4975,0;4.3229,-5.5075,0;4.311,-7.5126,0;-.8675,1.5027,0;0,2.0104,0;5.1941,-6.0088,0;1.7328,-.0038,0;4.3243,-4.5075,0;1.7313,-1.0038,0;3.459,-4.0063,0;3.4605,-3.0063,0;2.5952,-2.505,0;2.5966,-1.505,0;5.1683,-9.0177,0;-2.3886,3.3732,0;6.9262,-6.0164,0;3.4634,-1.0063,0;0,3.0104,0;4.3052,-8.5126,0;-2.3856,2.3732,0;6.0623,-5.5126,0;0,-.5,0;3.0179,-5.755,0;-1.3001,.2469,0;3.0146,-7.2544,0;1.3012,1.7514,0;5.6149,-7.2671,0;2.1662,.2456,0;4.7577,-4.2581,0;1.298,-1.2531,0;3.0257,-4.2556,0;3.8939,-2.7569,0;2.1618,-2.7544,0;5.4208,-8.5861,0;4.9157,-9.4492,0;5.5998,-9.2702,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;6.6743,-6.4483,0;7.1781,-5.5845,0;7.3581,-6.2683,0;.433,3.2604,0;

Duplicates CHEMBL5187510

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187510.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187510.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187510.sdf

Formula	C₂₂H₂₂O₅
MW	366.41
InChIKey	SEHZGAVHRKMPDA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	4.2699
PSA	64.99
MR	106.598
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.88756
PM7_Total_Energy_ev	-4472.93445
PM7_Electronic_Energy_ev	-31246.61615
PM7_Dipole_Debye	5.77157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	421.96
PM7_COSMO_Volue_cubic_ang	448.04
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	2.982337784785687
OPENEYE_Name	(1~{E},4~{E},6~{E})-7-(2,4-dimethoxyphenyl)-1-(3-hydroxy-4-methoxy-phenyl)hepta-1,4,6-trien-3-one
SMILES	c1cc(c(cc1C=CC(=O)C=CC=Cc2ccc(cc2OC)OC)O)OC
Canonical_SMILES	COc1ccc(c(c1)OC)/C=C/C=C/C(=O)/C=C/c1ccc(c(c1)O)OC
InChI	1/C22H22O5/c1-25-19-12-10-17(22(15-19)27-3)6-4-5-7-18(23)11-8-16-9-13-21(26-2)20(24)14-16/h4-15,24H,1-3H3
InChI_3D	1S/C22H22O5/c1-25-19-12-10-17(22(15-19)27-3)6-4-5-7-18(23)11-8-16-9-13-21(26-2)20(24)14-16/h4-15,24H,1-3H3/b6-4+,7-5+,11-8+
AuxInfo	1/0/N:20,21,22,16,17,14,18,13,1,2,15,4,3,5,6,7,8,19,9,11,10,12,23,24,25,26,27/rA:49nCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s4d6;s3;s5d10;s6d8;s7;s8;w13;w14;s16;w17;s15s18;;;;d19;s11;s9s20;s10s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:;3.4502,-6.0063,0;-.8675,.4975,0;3.4487,-7.0063,0;.8675,1.5027,0;5.1838,-7.0139,0;.8675,.4975,0;4.3229,-5.5075,0;4.311,-7.5126,0;-.8675,1.5027,0;0,2.0104,0;5.1941,-6.0088,0;1.7328,-.0038,0;4.3243,-4.5075,0;1.7313,-1.0038,0;3.459,-4.0063,0;3.4605,-3.0063,0;2.5952,-2.505,0;2.5966,-1.505,0;5.1683,-9.0177,0;-2.3886,3.3732,0;6.9262,-6.0164,0;3.4634,-1.0063,0;0,3.0104,0;4.3052,-8.5126,0;-2.3856,2.3732,0;6.0623,-5.5126,0;0,-.5,0;3.0179,-5.755,0;-1.3001,.2469,0;3.0146,-7.2544,0;1.3012,1.7514,0;5.6149,-7.2671,0;2.1662,.2456,0;4.7577,-4.2581,0;1.298,-1.2531,0;3.0257,-4.2556,0;3.8939,-2.7569,0;2.1618,-2.7544,0;5.4208,-8.5861,0;4.9157,-9.4492,0;5.5998,-9.2702,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;6.6743,-6.4483,0;7.1781,-5.5845,0;7.3581,-6.2683,0;.433,3.2604,0;
Duplicates	CHEMBL5187510
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187510.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187510.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187510.sdf