CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104084 (4219)

Formula C₁₁H₁₀O₃

MW 190.2

InChIKey XIYPXOFSURQTTJ-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 2.29

logP 2.0175

PSA 35.53

MR 52.41

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.36478

PM7_Total_Energy_ev -2370.54888

PM7_Electronic_Energy_ev -12594.09407

PM7_Dipole_Debye 3.28318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.006

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 222.23

PM7_COSMO_Volue_cubic_ang 223.35

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 9.006

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -4.9285

PM7_Electronigativity_ev 4.9285

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 2.9785545370938076

OPENEYE_Name (~{E})-4-(1,3-benzodioxol-5-yl)but-3-en-2-one

SMILES c1cc2c(cc1C=CC(=O)C)OCO2

Canonical_SMILES CC(=O)/C=C/c1ccc2c(c1)OCO2

InChI 1/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3

InChI_3D 1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3/b3-2+

AuxInfo 1/0/N:11,8,7,1,2,3,10,9,4,5,6,12,13,14/rA:24nCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s9;d9;s5s10;s6s10;s1;s2;s3;s7;s8;s10;s10;s11;s11;s11;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.7292,-3.0082,0;3.2858,-.5036,0;-1.7278,-4.0082,0;-2.596,-2.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.2987,-1.2576,0;-.4306,-2.7564,0;3.6573,-.169,0;3.6574,-.8382,0;-2.2278,-4.0089,0;-1.2278,-4.0075,0;-1.7271,-4.5082,0;

Duplicates CHEMBL104084;CHEMBL3185066

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104084.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104084.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104084.sdf

Formula	C₁₁H₁₀O₃
MW	190.2
InChIKey	XIYPXOFSURQTTJ-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	2.29
logP	2.0175
PSA	35.53
MR	52.41
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.36478
PM7_Total_Energy_ev	-2370.54888
PM7_Electronic_Energy_ev	-12594.09407
PM7_Dipole_Debye	3.28318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.006
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	222.23
PM7_COSMO_Volue_cubic_ang	223.35
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	9.006
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-4.9285
PM7_Electronigativity_ev	4.9285
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	2.9785545370938076
OPENEYE_Name	(~{E})-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
SMILES	c1cc2c(cc1C=CC(=O)C)OCO2
Canonical_SMILES	CC(=O)/C=C/c1ccc2c(c1)OCO2
InChI	1/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3
InChI_3D	1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3/b3-2+
AuxInfo	1/0/N:11,8,7,1,2,3,10,9,4,5,6,12,13,14/rA:24nCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s9;d9;s5s10;s6s10;s1;s2;s3;s7;s8;s10;s10;s11;s11;s11;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.7292,-3.0082,0;3.2858,-.5036,0;-1.7278,-4.0082,0;-2.596,-2.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.2987,-1.2576,0;-.4306,-2.7564,0;3.6573,-.169,0;3.6574,-.8382,0;-2.2278,-4.0089,0;-1.2278,-4.0075,0;-1.7271,-4.5082,0;
Duplicates	CHEMBL104084;CHEMBL3185066
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104084.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104084.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104084.sdf