CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101619 (1729)

Formula C₁₆H₁₀O₄

MW 266.25

InChIKey LSEQNBQPWNGHQY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.1847

PSA 63.58

MR 75.8898

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.26547

PM7_Total_Energy_ev -3279.62454

PM7_Electronic_Energy_ev -21165.07251

PM7_Dipole_Debye 7.0357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev -1.339

PM7_COSMO_Area_square_ang 266.49

PM7_COSMO_Volue_cubic_ang 290.04

PM7_Electron_Affinity_ev 1.339

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -5.3125

PM7_Electronigativity_ev 5.3125

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 3.5513597898578078

OPENEYE_Name 5-(hydroxymethyl)benzofuro[3,2-g]chromen-2-one

SMILES c1ccc2c(c1)c3c(c4c(cc3o2)oc(=O)cc4)CO

Canonical_SMILES OCc1c2ccc(=O)oc2cc2c1c1ccccc1o2

InChI 1/C16H10O4/c17-8-11-9-5-6-15(18)20-13(9)7-14-16(11)10-3-1-2-4-12(10)19-14/h1-7,17H,8H2

InChI_3D 1S/C16H10O4/c17-8-11-9-5-6-15(18)20-13(9)7-14-16(11)10-3-1-2-4-12(10)19-14/h1-7,17H,8H2

AuxInfo 1/0/N:1,2,3,4,13,14,5,16,8,6,9,10,12,11,15,7,20,17,18,19/rA:30nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;;d7s8;d4s6;d5s7;s5d8;s8;d13;s14;s9;d15;s10s11;s12s15;s16;s1;s2;s3;s4;s5;s13;s14;s16;s16;s20;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;6.0808,.5048,0;2.6115,.5047,0;5.2135,-1.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;2.6102,-1.5042,0;5.2154,.0036,0;3.4792,.0014,0;1.7424,.0018,0;.8754,-1.5086,0;.0042,-1.0111,0;;2.6114,-2.5042,0;-.8671,.498,0;4.3407,.5126,0;.8719,.5038,0;2.6127,-3.5042,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;2.6118,1.0047,0;.8772,-2.0086,0;-.4277,-1.263,0;3.1114,-2.5036,0;2.1114,-2.5048,0;3.046,-3.7537,0;

Duplicates CHEMBL101619

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101619.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101619.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101619.sdf

Formula	C₁₆H₁₀O₄
MW	266.25
InChIKey	LSEQNBQPWNGHQY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.1847
PSA	63.58
MR	75.8898
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.26547
PM7_Total_Energy_ev	-3279.62454
PM7_Electronic_Energy_ev	-21165.07251
PM7_Dipole_Debye	7.0357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	-1.339
PM7_COSMO_Area_square_ang	266.49
PM7_COSMO_Volue_cubic_ang	290.04
PM7_Electron_Affinity_ev	1.339
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-5.3125
PM7_Electronigativity_ev	5.3125
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	3.5513597898578078
OPENEYE_Name	5-(hydroxymethyl)benzofuro[3,2-g]chromen-2-one
SMILES	c1ccc2c(c1)c3c(c4c(cc3o2)oc(=O)cc4)CO
Canonical_SMILES	OCc1c2ccc(=O)oc2cc2c1c1ccccc1o2
InChI	1/C16H10O4/c17-8-11-9-5-6-15(18)20-13(9)7-14-16(11)10-3-1-2-4-12(10)19-14/h1-7,17H,8H2
InChI_3D	1S/C16H10O4/c17-8-11-9-5-6-15(18)20-13(9)7-14-16(11)10-3-1-2-4-12(10)19-14/h1-7,17H,8H2
AuxInfo	1/0/N:1,2,3,4,13,14,5,16,8,6,9,10,12,11,15,7,20,17,18,19/rA:30nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;;d7s8;d4s6;d5s7;s5d8;s8;d13;s14;s9;d15;s10s11;s12s15;s16;s1;s2;s3;s4;s5;s13;s14;s16;s16;s20;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;6.0808,.5048,0;2.6115,.5047,0;5.2135,-1.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;2.6102,-1.5042,0;5.2154,.0036,0;3.4792,.0014,0;1.7424,.0018,0;.8754,-1.5086,0;.0042,-1.0111,0;;2.6114,-2.5042,0;-.8671,.498,0;4.3407,.5126,0;.8719,.5038,0;2.6127,-3.5042,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;2.6118,1.0047,0;.8772,-2.0086,0;-.4277,-1.263,0;3.1114,-2.5036,0;2.1114,-2.5048,0;3.046,-3.7537,0;
Duplicates	CHEMBL101619
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101619.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101619.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101619.sdf