CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192560 (2534959)

Formula C₁₉H₁₈O₅

MW 326.35

InChIKey IWHCPEUNFUECKW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

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 2.37

logP 3.301

PSA 68.9

MR 91.751

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.59726

PM7_Total_Energy_ev -4051.87605

PM7_Electronic_Energy_ev -29346.60246

PM7_Dipole_Debye 5.60051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 340.97

PM7_COSMO_Volue_cubic_ang 384.94

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.75

PM7_Electronigativity_ev 4.75

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.7868700592885376

OPENEYE_Name 7-hydroxy-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one

SMILES c1cc(ccc1CCc2cc(=O)c3cc(c(cc3o2)O)OC)OC

Canonical_SMILES COc1ccc(cc1)CCc1cc(=O)c2c(o1)cc(c(c2)OC)O

InChI 1/C19H18O5/c1-22-13-6-3-12(4-7-13)5-8-14-9-16(20)15-10-19(23-2)17(21)11-18(15)24-14/h3-4,6-7,9-11,21H,5,8H2,1-2H3

InChI_3D 1S/C19H18O5/c1-22-13-6-3-12(4-7-13)5-8-14-9-16(20)15-10-19(23-2)17(21)11-18(15)24-14/h3-4,6-7,9-11,21H,5,8H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,18,3,4,19,13,5,6,8,10,15,7,14,12,9,11,20,22,23,24,21/E:(3,4)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s3d4;s5;s6d11;;s7s13;d13;;;s8;s15s18;d14;s9s15;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:6.9424,1.9928,0;6.0784,3.4974,0;7.8141,2.4934,0;6.9501,3.9979,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;6.079,2.4973,0;1.7374,1.0057,0;7.8224,3.4985,0;;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;9.5544,3.4944,0;-1.732,-.0025,0;5.2118,1.9994,0;4.3446,1.5014,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;8.6896,3.9964,0;-.8653,-.5013,0;6.9405,1.4928,0;5.6456,3.7477,0;8.2458,2.2411,0;6.9498,4.4979,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;9.3034,3.062,0;9.8054,3.9269,0;9.9868,3.2434,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;5.4608,1.5658,0;4.9628,2.4329,0;4.0956,1.935,0;4.5936,1.0678,0;-.869,2.0031,0;

Duplicates CHEMBL5192560

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192560.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192560.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192560.sdf

Formula	C₁₉H₁₈O₅
MW	326.35
InChIKey	IWHCPEUNFUECKW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
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	2.37
logP	3.301
PSA	68.9
MR	91.751
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.59726
PM7_Total_Energy_ev	-4051.87605
PM7_Electronic_Energy_ev	-29346.60246
PM7_Dipole_Debye	5.60051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	340.97
PM7_COSMO_Volue_cubic_ang	384.94
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.75
PM7_Electronigativity_ev	4.75
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.7868700592885376
OPENEYE_Name	7-hydroxy-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one
SMILES	c1cc(ccc1CCc2cc(=O)c3cc(c(cc3o2)O)OC)OC
Canonical_SMILES	COc1ccc(cc1)CCc1cc(=O)c2c(o1)cc(c(c2)OC)O
InChI	1/C19H18O5/c1-22-13-6-3-12(4-7-13)5-8-14-9-16(20)15-10-19(23-2)17(21)11-18(15)24-14/h3-4,6-7,9-11,21H,5,8H2,1-2H3
InChI_3D	1S/C19H18O5/c1-22-13-6-3-12(4-7-13)5-8-14-9-16(20)15-10-19(23-2)17(21)11-18(15)24-14/h3-4,6-7,9-11,21H,5,8H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,18,3,4,19,13,5,6,8,10,15,7,14,12,9,11,20,22,23,24,21/E:(3,4)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s3d4;s5;s6d11;;s7s13;d13;;;s8;s15s18;d14;s9s15;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:6.9424,1.9928,0;6.0784,3.4974,0;7.8141,2.4934,0;6.9501,3.9979,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;6.079,2.4973,0;1.7374,1.0057,0;7.8224,3.4985,0;;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;9.5544,3.4944,0;-1.732,-.0025,0;5.2118,1.9994,0;4.3446,1.5014,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;8.6896,3.9964,0;-.8653,-.5013,0;6.9405,1.4928,0;5.6456,3.7477,0;8.2458,2.2411,0;6.9498,4.4979,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;9.3034,3.062,0;9.8054,3.9269,0;9.9868,3.2434,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;5.4608,1.5658,0;4.9628,2.4329,0;4.0956,1.935,0;4.5936,1.0678,0;-.869,2.0031,0;
Duplicates	CHEMBL5192560
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192560.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192560.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192560.sdf