CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192831 (106347)

Formula C₁₂H₉O₄

MW 217.2

InChIKey RHBGITBPARBDPH-OCZYEOOANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.0693

PSA 55.76

MR 58.3148

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.07568

PM7_Total_Energy_ev -2776.58172

PM7_Electronic_Energy_ev -14633.44143

PM7_Dipole_Debye 25.10576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.962

PM7_LUMO_Energy_ev 1.881

PM7_COSMO_Area_square_ang 245.92

PM7_COSMO_Volue_cubic_ang 247.89

PM7_Electron_Affinity_ev -1.881

PM7_Ionization_Energy_ev 4.962

PM7_Energy_Gap_ev 6.843

PM7_Global_Hardness_ev 3.4215

PM7_Global_Softness_ev 0.29226947245360224

PM7_Chemical_Potential_ev -1.5405

PM7_Electronigativity_ev 1.5405

PM7_Back_Donation_Energy_ev -0.855375

PM7_Electrophilicity_ev 0.34679822446295483

OPENEYE_Name (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

SMILES c1cc2c(cc1C=CC=CC(=O)[O-])OCO2

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

InChI 1/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/p-1/fC12H9O4/q-1

InChI_3D 1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+

AuxInfo 1/1/N:8,9,7,10,1,2,3,12,4,5,6,11,13,14,15,16/E:(13,14)/F:m/E:m/rA:25nCCCCCCCCCCCCO-OOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;w9;s10;;s11;d11;s5s12;s6s12;s1;s2;s3;s7;s8;s9;s10;s12;s12;/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;-1.7278,-4.0082,0;-2.5932,-4.5094,0;3.2858,-.5036,0;-2.5918,-5.5094,0;-3.4599,-4.0107,0;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;-2.1626,-2.7588,0;-1.2945,-4.2576,0;3.6573,-.169,0;3.6574,-.8382,0;

Duplicates ChEBI192831

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192831.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192831.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192831.sdf

Formula	C₁₂H₉O₄
MW	217.2
InChIKey	RHBGITBPARBDPH-OCZYEOOANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.0693
PSA	55.76
MR	58.3148
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.07568
PM7_Total_Energy_ev	-2776.58172
PM7_Electronic_Energy_ev	-14633.44143
PM7_Dipole_Debye	25.10576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.962
PM7_LUMO_Energy_ev	1.881
PM7_COSMO_Area_square_ang	245.92
PM7_COSMO_Volue_cubic_ang	247.89
PM7_Electron_Affinity_ev	-1.881
PM7_Ionization_Energy_ev	4.962
PM7_Energy_Gap_ev	6.843
PM7_Global_Hardness_ev	3.4215
PM7_Global_Softness_ev	0.29226947245360224
PM7_Chemical_Potential_ev	-1.5405
PM7_Electronigativity_ev	1.5405
PM7_Back_Donation_Energy_ev	-0.855375
PM7_Electrophilicity_ev	0.34679822446295483
OPENEYE_Name	(2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
SMILES	c1cc2c(cc1C=CC=CC(=O)[O-])OCO2
Canonical_SMILES	OC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChI	1/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/p-1/fC12H9O4/q-1
InChI_3D	1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+
AuxInfo	1/1/N:8,9,7,10,1,2,3,12,4,5,6,11,13,14,15,16/E:(13,14)/F:m/E:m/rA:25nCCCCCCCCCCCCO-OOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;w9;s10;;s11;d11;s5s12;s6s12;s1;s2;s3;s7;s8;s9;s10;s12;s12;/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;-1.7278,-4.0082,0;-2.5932,-4.5094,0;3.2858,-.5036,0;-2.5918,-5.5094,0;-3.4599,-4.0107,0;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;-2.1626,-2.7588,0;-1.2945,-4.2576,0;3.6573,-.169,0;3.6574,-.8382,0;
Duplicates	ChEBI192831
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192831.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192831.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192831.sdf