CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100632 (669)

Formula C₁₆H₁₀O₄

MW 266.25

InChIKey IUBGKMCZDSRRIO-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 2.74

logP 3.1847

PSA 63.58

MR 75.8898

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.74615

PM7_Total_Energy_ev -3279.65265

PM7_Electronic_Energy_ev -21154.871

PM7_Dipole_Debye 5.38182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -1.271

PM7_COSMO_Area_square_ang 271.23

PM7_COSMO_Volue_cubic_ang 289.67

PM7_Electron_Affinity_ev 1.271

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -5.262

PM7_Electronigativity_ev 5.262

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 3.468885492357805

OPENEYE_Name 11-(hydroxymethyl)benzofuro[3,2-g]chromen-2-one

SMILES c1ccc2c(c1)c3cc4c(c(c3o2)CO)oc(=O)cc4

Canonical_SMILES OCc1c2oc(=O)ccc2cc2c1oc1c2cccc1

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

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

AuxInfo 1/0/N:1,2,3,4,13,14,5,16,8,6,7,9,10,15,12,11,20,17,18,19/rA:30nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;s5;;d4s6;s7d9;d8s9;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;2.6102,-1.5042,0;5.2135,-1.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;2.6115,.5047,0;5.2154,.0036,0;3.4792,.0014,0;1.7424,.0018,0;.8754,-1.5086,0;.0042,-1.0111,0;;2.612,1.5047,0;-.8671,.498,0;4.3407,.5126,0;.8719,.5038,0;2.6125,2.5047,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;2.6108,-2.0042,0;.8772,-2.0086,0;-.4277,-1.263,0;2.112,1.505,0;3.112,1.5044,0;2.1797,2.7549,0;

Duplicates CHEMBL100632

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100632.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100632.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100632.sdf

Formula	C₁₆H₁₀O₄
MW	266.25
InChIKey	IUBGKMCZDSRRIO-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	2.74
logP	3.1847
PSA	63.58
MR	75.8898
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.74615
PM7_Total_Energy_ev	-3279.65265
PM7_Electronic_Energy_ev	-21154.871
PM7_Dipole_Debye	5.38182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-1.271
PM7_COSMO_Area_square_ang	271.23
PM7_COSMO_Volue_cubic_ang	289.67
PM7_Electron_Affinity_ev	1.271
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-5.262
PM7_Electronigativity_ev	5.262
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	3.468885492357805
OPENEYE_Name	11-(hydroxymethyl)benzofuro[3,2-g]chromen-2-one
SMILES	c1ccc2c(c1)c3cc4c(c(c3o2)CO)oc(=O)cc4
Canonical_SMILES	OCc1c2oc(=O)ccc2cc2c1oc1c2cccc1
InChI	1/C16H10O4/c17-8-12-15-9(5-6-14(18)20-15)7-11-10-3-1-2-4-13(10)19-16(11)12/h1-7,17H,8H2
InChI_3D	1S/C16H10O4/c17-8-12-15-9(5-6-14(18)20-15)7-11-10-3-1-2-4-13(10)19-16(11)12/h1-7,17H,8H2
AuxInfo	1/0/N:1,2,3,4,13,14,5,16,8,6,7,9,10,15,12,11,20,17,18,19/rA:30nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;s5;;d4s6;s7d9;d8s9;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;2.6102,-1.5042,0;5.2135,-1.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;2.6115,.5047,0;5.2154,.0036,0;3.4792,.0014,0;1.7424,.0018,0;.8754,-1.5086,0;.0042,-1.0111,0;;2.612,1.5047,0;-.8671,.498,0;4.3407,.5126,0;.8719,.5038,0;2.6125,2.5047,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;2.6108,-2.0042,0;.8772,-2.0086,0;-.4277,-1.263,0;2.112,1.505,0;3.112,1.5044,0;2.1797,2.7549,0;
Duplicates	CHEMBL100632
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100632.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100632.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100632.sdf