CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186096 (2527925)

Formula C₁₇H₁₄O₅

MW 298.29

InChIKey VKXOSHDFOVHVHU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 2.695

PSA 90.9

MR 82.813

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.67973

PM7_Total_Energy_ev -3753.42401

PM7_Electronic_Energy_ev -25616.24822

PM7_Dipole_Debye 3.51847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 299.45

PM7_COSMO_Volue_cubic_ang 340.89

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -4.966

PM7_Electronigativity_ev 4.966

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 2.8796305464736105

OPENEYE_Name 5,7-dihydroxy-2-[2-(4-hydroxyphenyl)ethyl]chromen-4-one

SMILES c1cc(ccc1CCc2cc(=O)c3c(o2)cc(cc3O)O)O

Canonical_SMILES Oc1ccc(cc1)CCc1cc(=O)c2c(o1)cc(cc2O)O

InChI 1/C17H14O5/c18-11-4-1-10(2-5-11)3-6-13-9-15(21)17-14(20)7-12(19)8-16(17)22-13/h1-2,4-5,7-9,18-20H,3,6H2

InChI_3D 1S/C17H14O5/c18-11-4-1-10(2-5-11)3-6-13-9-15(21)17-14(20)7-12(19)8-16(17)22-13/h1-2,4-5,7-9,18-20H,3,6H2

AuxInfo 1/0/N:1,2,16,3,4,17,6,5,13,8,10,11,15,12,14,9,7,20,21,22,18,19/E:(1,2)(4,5)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;;s7s13;d13;s8;s15s16;d14;s9s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s20;s21;s22;/rC:6.0784,3.4974,0;6.9424,1.9928,0;6.9501,3.9979,0;7.8141,2.4934,0;.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;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;5.2118,1.9994,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.6896,3.9964,0;-.8675,1.5031,0;.8675,-1.4978,0;5.6456,3.7477,0;6.9405,1.4928,0;6.9498,4.4979,0;8.2458,2.2411,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;5.4608,1.5658,0;4.9628,2.4329,0;4.0956,1.935,0;4.5936,1.0678,0;8.6907,4.4964,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates CHEMBL5186096

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186096.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186096.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186096.sdf

Formula	C₁₇H₁₄O₅
MW	298.29
InChIKey	VKXOSHDFOVHVHU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	2.695
PSA	90.9
MR	82.813
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.67973
PM7_Total_Energy_ev	-3753.42401
PM7_Electronic_Energy_ev	-25616.24822
PM7_Dipole_Debye	3.51847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	299.45
PM7_COSMO_Volue_cubic_ang	340.89
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-4.966
PM7_Electronigativity_ev	4.966
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	2.8796305464736105
OPENEYE_Name	5,7-dihydroxy-2-[2-(4-hydroxyphenyl)ethyl]chromen-4-one
SMILES	c1cc(ccc1CCc2cc(=O)c3c(o2)cc(cc3O)O)O
Canonical_SMILES	Oc1ccc(cc1)CCc1cc(=O)c2c(o1)cc(cc2O)O
InChI	1/C17H14O5/c18-11-4-1-10(2-5-11)3-6-13-9-15(21)17-14(20)7-12(19)8-16(17)22-13/h1-2,4-5,7-9,18-20H,3,6H2
InChI_3D	1S/C17H14O5/c18-11-4-1-10(2-5-11)3-6-13-9-15(21)17-14(20)7-12(19)8-16(17)22-13/h1-2,4-5,7-9,18-20H,3,6H2
AuxInfo	1/0/N:1,2,16,3,4,17,6,5,13,8,10,11,15,12,14,9,7,20,21,22,18,19/E:(1,2)(4,5)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;;s7s13;d13;s8;s15s16;d14;s9s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s20;s21;s22;/rC:6.0784,3.4974,0;6.9424,1.9928,0;6.9501,3.9979,0;7.8141,2.4934,0;.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;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;5.2118,1.9994,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.6896,3.9964,0;-.8675,1.5031,0;.8675,-1.4978,0;5.6456,3.7477,0;6.9405,1.4928,0;6.9498,4.4979,0;8.2458,2.2411,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;5.4608,1.5658,0;4.9628,2.4329,0;4.0956,1.935,0;4.5936,1.0678,0;8.6907,4.4964,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	CHEMBL5186096
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186096.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186096.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186096.sdf