CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186422 (2528274)

Formula C₁₈H₁₂O₅

MW 308.29

InChIKey SIUSULOKKLUUCB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

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 2.35

logP 3.9204

PSA 72.81

MR 86.207

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.95079

PM7_Total_Energy_ev -3846.68674

PM7_Electronic_Energy_ev -26784.71135

PM7_Dipole_Debye 2.71106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 307.03

PM7_COSMO_Volue_cubic_ang 337.81

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 2.972756020238248

OPENEYE_Name 6-hydroxy-3-methoxy-2-phenyl-furo[2,3-h]chromen-4-one

SMILES c1ccc(cc1)c2c(c(=O)c3cc(c4c(c3o2)cco4)O)OC

Canonical_SMILES COc1c(oc2c(c1=O)cc(c1c2cco1)O)c1ccccc1

InChI 1/C18H12O5/c1-21-18-14(20)12-9-13(19)17-11(7-8-22-17)16(12)23-15(18)10-5-3-2-4-6-10/h2-9,19H,1H3

InChI_3D 1S/C18H12O5/c1-21-18-14(20)12-9-13(19)17-11(7-8-22-17)16(12)23-15(18)10-5-3-2-4-6-10/h2-9,19H,1H3

AuxInfo 1/0/N:18,1,2,3,4,5,6,8,7,10,9,11,14,16,15,13,12,17,22,19,23,20,21/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6;d4s5;d7;s9;d9s11;s7d12;s10;s11;d15s16;;d16;s8s12;s13s15;s14;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s22;/rC:-2.6114,2.5033,0;-1.7483,3.0083,0;-2.6114,1.5032,0;-.8763,2.5082,0;-1.7395,1.0031,0;2.814,2.4976,0;2.6038,-.4989,0;3.817,2.5999,0;2.6012,1.5124,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;3.4748,.0022,0;0,1.0056,0;.8679,-.4978,0;;-.8639,-1.5012,0;.8676,-1.4978,0;4.224,1.6775,0;.8679,1.5134,0;4.341,-.4975,0;-.8653,-.5012,0;-3.0452,2.752,0;-1.7505,3.5083,0;-3.0441,1.2526,0;-.4448,2.7607,0;-1.7395,.5031,0;2.4806,2.8702,0;2.6037,-.9989,0;4.0684,3.0321,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;4.7739,-.2474,0;

Duplicates CHEMBL5186422

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186422.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186422.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186422.sdf

Formula	C₁₈H₁₂O₅
MW	308.29
InChIKey	SIUSULOKKLUUCB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
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	2.35
logP	3.9204
PSA	72.81
MR	86.207
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.95079
PM7_Total_Energy_ev	-3846.68674
PM7_Electronic_Energy_ev	-26784.71135
PM7_Dipole_Debye	2.71106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	307.03
PM7_COSMO_Volue_cubic_ang	337.81
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	2.972756020238248
OPENEYE_Name	6-hydroxy-3-methoxy-2-phenyl-furo[2,3-h]chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3cc(c4c(c3o2)cco4)O)OC
Canonical_SMILES	COc1c(oc2c(c1=O)cc(c1c2cco1)O)c1ccccc1
InChI	1/C18H12O5/c1-21-18-14(20)12-9-13(19)17-11(7-8-22-17)16(12)23-15(18)10-5-3-2-4-6-10/h2-9,19H,1H3
InChI_3D	1S/C18H12O5/c1-21-18-14(20)12-9-13(19)17-11(7-8-22-17)16(12)23-15(18)10-5-3-2-4-6-10/h2-9,19H,1H3
AuxInfo	1/0/N:18,1,2,3,4,5,6,8,7,10,9,11,14,16,15,13,12,17,22,19,23,20,21/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6;d4s5;d7;s9;d9s11;s7d12;s10;s11;d15s16;;d16;s8s12;s13s15;s14;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s22;/rC:-2.6114,2.5033,0;-1.7483,3.0083,0;-2.6114,1.5032,0;-.8763,2.5082,0;-1.7395,1.0031,0;2.814,2.4976,0;2.6038,-.4989,0;3.817,2.5999,0;2.6012,1.5124,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;3.4748,.0022,0;0,1.0056,0;.8679,-.4978,0;;-.8639,-1.5012,0;.8676,-1.4978,0;4.224,1.6775,0;.8679,1.5134,0;4.341,-.4975,0;-.8653,-.5012,0;-3.0452,2.752,0;-1.7505,3.5083,0;-3.0441,1.2526,0;-.4448,2.7607,0;-1.7395,.5031,0;2.4806,2.8702,0;2.6037,-.9989,0;4.0684,3.0321,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;4.7739,-.2474,0;
Duplicates	CHEMBL5186422
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186422.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186422.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186422.sdf