CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185019 (2526772)

Formula C₁₁H₁₀O₃

MW 190.2

InChIKey HRJMPRFCHLIXRZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.5623

PSA 39.44

MR 53.0595

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.45571

PM7_Total_Energy_ev -2370.65893

PM7_Electronic_Energy_ev -13058.81406

PM7_Dipole_Debye 2.97978

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 217.37

PM7_COSMO_Volue_cubic_ang 222.56

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 2.811612710417175

OPENEYE_Name 5-methoxy-2-methyl-benzofuran-3-carbaldehyde

SMILES c1cc(cc2c1oc(c2C=O)C)OC

Canonical_SMILES COc1ccc2c(c1)c(C=O)c(o2)C

InChI 1/C11H10O3/c1-7-10(6-12)9-5-8(13-2)3-4-11(9)14-7/h3-6H,1-2H3

InChI_3D 1S/C11H10O3/c1-7-10(6-12)9-5-8(13-2)3-4-11(9)14-7/h3-6H,1-2H3

AuxInfo 1/0/N:10,11,2,1,3,9,8,7,4,5,6,12,14,13/rA:24nCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s5;s8;;d9;s6s8;s7s11;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;3.0028,-1.2636,0;4.2858,.5024,0;-.8639,-1.5013,0;2.3336,-2.0067,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.4918,-1.3676,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;

Duplicates CHEMBL5185019

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185019.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185019.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185019.sdf

Formula	C₁₁H₁₀O₃
MW	190.2
InChIKey	HRJMPRFCHLIXRZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.5623
PSA	39.44
MR	53.0595
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.45571
PM7_Total_Energy_ev	-2370.65893
PM7_Electronic_Energy_ev	-13058.81406
PM7_Dipole_Debye	2.97978
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	217.37
PM7_COSMO_Volue_cubic_ang	222.56
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	2.811612710417175
OPENEYE_Name	5-methoxy-2-methyl-benzofuran-3-carbaldehyde
SMILES	c1cc(cc2c1oc(c2C=O)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(C=O)c(o2)C
InChI	1/C11H10O3/c1-7-10(6-12)9-5-8(13-2)3-4-11(9)14-7/h3-6H,1-2H3
InChI_3D	1S/C11H10O3/c1-7-10(6-12)9-5-8(13-2)3-4-11(9)14-7/h3-6H,1-2H3
AuxInfo	1/0/N:10,11,2,1,3,9,8,7,4,5,6,12,14,13/rA:24nCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s5;s8;;d9;s6s8;s7s11;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;3.0028,-1.2636,0;4.2858,.5024,0;-.8639,-1.5013,0;2.3336,-2.0067,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.4918,-1.3676,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;
Duplicates	CHEMBL5185019
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185019.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185019.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185019.sdf