CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4723_s0 (1903)

Formula C₁₅H₁₄O₃

MW 242.27

InChIKey WGENOABUKBFVAA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.608

PSA 43.37

MR 67.5595

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.88151

PM7_Total_Energy_ev -2916.40678

PM7_Electronic_Energy_ev -19564.10042

PM7_Dipole_Debye 5.03441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -1.603

PM7_COSMO_Area_square_ang 255.06

PM7_COSMO_Volue_cubic_ang 288.05

PM7_Electron_Affinity_ev 1.603

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -5.5275

PM7_Electronigativity_ev 5.5275

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 3.8926304306281057

OPENEYE_Name (2~{R})-2,3,3-trimethyl-2~{H}-benzo[g]benzofuran-4,5-dione

SMILES c1ccc2c(c1)C3=C(C(=O)C2=O)C(C(O3)C)(C)C

Canonical_SMILES O=C1c2ccccc2C2=C(C1=O)C(C)(C)[C@H](O2)C

InChI 1/C15H14O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8H,1-3H3

InChI_3D 1S/C15H14O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8H,1-3H3/t8-/m1/s1

AuxInfo 1/0/N:13,14,15,2,1,4,3,11,6,5,9,8,10,7,12,16,17,18/E:(2,3)/rA:32cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s9s11;s11;s12;s12;d8;d10;s7s11;s1;s2;s3;s4;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4726,1.0054,0;3.4748,.0022,0;3.817,2.5999,0;4.224,1.6775,0;3.4586,4.3128,0;5.7424,2.5475,0;4.8091,.8665,0;2.6037,-1.4989,0;4.341,-.4975,0;2.814,2.4976,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.293,2.7529,0;2.9692,4.2104,0;3.948,4.4152,0;3.3562,4.8022,0;5.4939,2.9813,0;5.991,2.1136,0;6.1763,2.796,0;5.2146,1.1591,0;4.4036,.574,0;5.1017,.4611,0;

Duplicates ChEBI4723_s0;ChEBI70154

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4723_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4723_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4723_s0.sdf

Formula	C₁₅H₁₄O₃
MW	242.27
InChIKey	WGENOABUKBFVAA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.608
PSA	43.37
MR	67.5595
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.88151
PM7_Total_Energy_ev	-2916.40678
PM7_Electronic_Energy_ev	-19564.10042
PM7_Dipole_Debye	5.03441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-1.603
PM7_COSMO_Area_square_ang	255.06
PM7_COSMO_Volue_cubic_ang	288.05
PM7_Electron_Affinity_ev	1.603
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-5.5275
PM7_Electronigativity_ev	5.5275
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	3.8926304306281057
OPENEYE_Name	(2~{R})-2,3,3-trimethyl-2~{H}-benzo[g]benzofuran-4,5-dione
SMILES	c1ccc2c(c1)C3=C(C(=O)C2=O)C(C(O3)C)(C)C
Canonical_SMILES	O=C1c2ccccc2C2=C(C1=O)C(C)(C)[C@H](O2)C
InChI	1/C15H14O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8H,1-3H3
InChI_3D	1S/C15H14O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8H,1-3H3/t8-/m1/s1
AuxInfo	1/0/N:13,14,15,2,1,4,3,11,6,5,9,8,10,7,12,16,17,18/E:(2,3)/rA:32cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s9s11;s11;s12;s12;d8;d10;s7s11;s1;s2;s3;s4;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4726,1.0054,0;3.4748,.0022,0;3.817,2.5999,0;4.224,1.6775,0;3.4586,4.3128,0;5.7424,2.5475,0;4.8091,.8665,0;2.6037,-1.4989,0;4.341,-.4975,0;2.814,2.4976,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.293,2.7529,0;2.9692,4.2104,0;3.948,4.4152,0;3.3562,4.8022,0;5.4939,2.9813,0;5.991,2.1136,0;6.1763,2.796,0;5.2146,1.1591,0;4.4036,.574,0;5.1017,.4611,0;
Duplicates	ChEBI4723_s0;ChEBI70154
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4723_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4723_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4723_s0.sdf