CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4371 (1721)

Formula C₁₃H₁₂O₂

MW 200.24

InChIKey DMYZBECNVZSNRN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.6685

PSA 30.21

MR 61.3065

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.68824

PM7_Total_Energy_ev -2348.04613

PM7_Electronic_Energy_ev -13627.48475

PM7_Dipole_Debye 4.42743

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 240.17

PM7_COSMO_Volue_cubic_ang 248.79

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 2.995951927891838

OPENEYE_Name 1-(2-isopropenylbenzofuran-5-yl)ethanone

SMILES c1cc2c(cc1C(=O)C)cc(o2)C(=C)C

Canonical_SMILES CC(=O)c1ccc2c(c1)cc(o2)C(=C)C

InChI 1/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3

InChI_3D 1S/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3

AuxInfo 1/0/N:9,13,12,1,2,3,4,11,10,6,5,7,8,14,15/rA:27nCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;d4;;s6;s8d9;s10;s11;d10;s7s8;s1;s2;s3;s4;s9;s9;s12;s12;s12;s13;s13;s13;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-.8653,-.5013,0;4.2858,.5024,0;-.8639,-1.5013,0;4.7859,-.3636,0;-1.732,-.0025,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;5.2857,1.3684,0;4.5357,1.8014,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;

Duplicates ChEBI4371

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4371.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4371.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4371.sdf

Formula	C₁₃H₁₂O₂
MW	200.24
InChIKey	DMYZBECNVZSNRN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.6685
PSA	30.21
MR	61.3065
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.68824
PM7_Total_Energy_ev	-2348.04613
PM7_Electronic_Energy_ev	-13627.48475
PM7_Dipole_Debye	4.42743
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	240.17
PM7_COSMO_Volue_cubic_ang	248.79
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	2.995951927891838
OPENEYE_Name	1-(2-isopropenylbenzofuran-5-yl)ethanone
SMILES	c1cc2c(cc1C(=O)C)cc(o2)C(=C)C
Canonical_SMILES	CC(=O)c1ccc2c(c1)cc(o2)C(=C)C
InChI	1/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3
InChI_3D	1S/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3
AuxInfo	1/0/N:9,13,12,1,2,3,4,11,10,6,5,7,8,14,15/rA:27nCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;d4;;s6;s8d9;s10;s11;d10;s7s8;s1;s2;s3;s4;s9;s9;s12;s12;s12;s13;s13;s13;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-.8653,-.5013,0;4.2858,.5024,0;-.8639,-1.5013,0;4.7859,-.3636,0;-1.732,-.0025,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;5.2857,1.3684,0;4.5357,1.8014,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;
Duplicates	ChEBI4371
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4371.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4371.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4371.sdf